Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=78748
bylaska@archive.emsl.pnl.gov:chemdb2/47/12/nwchemarrows.out-522885-2023-12-9-13:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 180189 ########################
#
# NWChemJobId: 656eeaa382d9ce31fc34a73c
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Dec 5 01:17:05 2023
# - adding tag osmiles:OCC(=O)c1ccccc1:osmiles to input deck.
#
# - pubchem_synonyms = ['2-Hydroxyacetophenone', '582-24-1', '2-Hydroxy-1-phenylethanone', 'Phenacyl alcohol', 'Benzoylcarbinol', 'Glycolophenone', 'Ethanone, 2-hydroxy-1-phenyl-', 'alpha-Hydroxyacetophenone', '2-Hydroxy-1-phenylethan-1-one', 'Methanol,
#
# - queue_number = 180189
# - mformula = C8H8O2
# - name = O=C(CO)c1ccccc1
# - smiles = OCC(=O)c1ccccc1
# - csmiles = OCC(=O)c1ccccc1
# - InChI = InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
# - InChIKey = ZWVHTXAYIKBMEE-UHFFFAOYSA-N
# - pubchem_cid = 68490
# - pubchem_smiles = C1=CC=C(C=C1)C(=O)CO
# - pubchem_iupac = 2-hydroxy-1-phenylethanone
# - pubchem_synonym0 = 2-Hydroxyacetophenone
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H O
#
#
#
# | | |
# | | |
# | | |
# | | |
# H __ |_| O
# _/ \_ _/ \_
# __ _/ __ \_ _/ \_ _ _
# \_ _/ __/ \_ _/ \_ _/ \___
# \_ _/ _/ \_ _/ \_ _/
# \_/ _/ \___/ \__/ H
# | | \
# | | | / \
# | | | / \
# | | | / \
# | | | / \
# | | |
# | __ | | H H
# |_ \__ _
# _/ \__ \_ __/ \_
# _/ \_ \_ _/ \_
# __/ \__ __/ \__
# H \__/ H
# |
# |
# |
# |
# |
# |
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:OCC(=O)c1ccccc1:osmiles
echo
start dft-b3lyp-180189
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O 1.58183 -0.36453 -0.92256
C 2.91971 -0.17668 -0.48608
C 3.38933 1.27297 -0.58445
O 2.58111 2.20598 -0.48027
C 4.84820 1.56920 -0.75429
C 5.26932 2.90817 -0.73509
C 6.61946 3.23244 -0.89185
C 7.56356 2.22351 -1.07135
C 7.15791 0.89193 -1.09519
C 5.80838 0.56331 -0.93507
H 1.04060 0.28801 -0.44072
H 3.53274 -0.84268 -1.09270
H 2.97855 -0.48439 0.56265
H 4.54576 3.71077 -0.59822
H 6.93502 4.27337 -0.87666
H 8.61440 2.47408 -1.19525
H 7.89301 0.10358 -1.24165
H 5.54855 -0.48864 -0.96692
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.096000 2.096000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-180189.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
36
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-180189.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
37
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 180189 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = arrow2
program = /home/bylaska/bin/nwchem
date = Sat Dec 9 04:38:04 2023
compiled = Thu_Oct_18_13:29:21_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-180189.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-180189.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
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 O 8.0000 -3.08271681 -1.73501333 -0.13933319
2 C 6.0000 -1.74483681 -1.54716333 0.29714681
3 C 6.0000 -1.27521681 -0.09751333 0.19877681
4 O 8.0000 -2.08343681 0.83549667 0.30295681
5 C 6.0000 0.18365319 0.19871667 0.02893681
6 C 6.0000 0.60477319 1.53768667 0.04813681
7 C 6.0000 1.95491319 1.86195667 -0.10862319
8 C 6.0000 2.89901319 0.85302667 -0.28812319
9 C 6.0000 2.49336319 -0.47855333 -0.31196319
10 C 6.0000 1.14383319 -0.80717333 -0.15184319
11 H 1.0000 -3.62394681 -1.08247333 0.34250681
12 H 1.0000 -1.13180681 -2.21316333 -0.30947319
13 H 1.0000 -1.68599681 -1.85487333 1.34587681
14 H 1.0000 -0.11878681 2.34028667 0.18500681
15 H 1.0000 2.27047319 2.90288667 -0.09343319
16 H 1.0000 3.94985319 1.10359667 -0.41202319
17 H 1.0000 3.22846319 -1.26690333 -0.45842319
18 H 1.0000 0.88400319 -1.85912333 -0.18369319
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 480.3205412985
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.41976
2 Stretch 1 11 0.97515
3 Stretch 2 3 1.52699
4 Stretch 2 12 1.08966
5 Stretch 2 13 1.09452
6 Stretch 3 4 1.23878
7 Stretch 3 5 1.49830
8 Stretch 5 6 1.40376
9 Stretch 5 10 1.40230
10 Stretch 6 7 1.39736
11 Stretch 6 14 1.08924
12 Stretch 7 8 1.39337
13 Stretch 7 15 1.08782
14 Stretch 8 9 1.39220
15 Stretch 8 16 1.08738
16 Stretch 9 10 1.39816
17 Stretch 9 17 1.08780
18 Stretch 10 18 1.08403
19 Bend 1 2 3 113.30421
20 Bend 1 2 12 106.14837
21 Bend 1 2 13 107.94054
22 Bend 2 1 11 106.41351
23 Bend 2 3 4 120.59386
24 Bend 2 3 5 119.63361
25 Bend 3 2 12 111.79945
26 Bend 3 2 13 108.18515
27 Bend 3 5 6 118.62884
28 Bend 3 5 10 122.64907
29 Bend 4 3 5 119.72817
30 Bend 5 6 7 120.64193
31 Bend 5 6 14 120.34952
32 Bend 5 10 9 120.46885
33 Bend 5 10 18 122.39511
34 Bend 6 5 10 118.72186
35 Bend 6 7 8 120.07213
36 Bend 6 7 15 120.05130
37 Bend 7 6 14 119.00853
38 Bend 7 8 9 119.82447
39 Bend 7 8 16 120.17334
40 Bend 8 7 15 119.87637
41 Bend 8 9 10 120.27026
42 Bend 8 9 17 119.90515
43 Bend 9 8 16 120.00198
44 Bend 9 10 18 117.13364
45 Bend 10 9 17 119.82438
46 Bend 12 2 13 109.35018
47 Torsion 1 2 3 4 29.12013
48 Torsion 1 2 3 5 -153.30883
49 Torsion 2 3 5 6 -174.97309
50 Torsion 2 3 5 10 5.20157
51 Torsion 3 2 1 11 -51.82255
52 Torsion 3 5 6 7 -179.89113
53 Torsion 3 5 6 14 0.05743
54 Torsion 3 5 10 9 179.71063
55 Torsion 3 5 10 18 0.29068
56 Torsion 4 3 2 12 149.01698
57 Torsion 4 3 2 13 -90.51837
58 Torsion 4 3 5 6 2.61919
59 Torsion 4 3 5 10 -177.20615
60 Torsion 5 3 2 12 -33.41199
61 Torsion 5 3 2 13 87.05267
62 Torsion 5 6 7 8 0.08975
63 Torsion 5 6 7 15 179.92376
64 Torsion 5 10 9 8 0.25881
65 Torsion 5 10 9 17 -179.57487
66 Torsion 6 5 10 9 -0.11456
67 Torsion 6 5 10 18 -179.53450
68 Torsion 6 7 8 9 0.05359
69 Torsion 6 7 8 16 179.89210
70 Torsion 7 6 5 10 -0.05883
71 Torsion 7 8 9 10 -0.22692
72 Torsion 7 8 9 17 179.60662
73 Torsion 8 7 6 14 -179.85950
74 Torsion 8 9 10 18 179.70846
75 Torsion 9 8 7 15 -179.78071
76 Torsion 10 5 6 14 179.88973
77 Torsion 10 9 8 16 179.93429
78 Torsion 11 1 2 12 -174.89374
79 Torsion 11 1 2 13 67.95576
80 Torsion 14 6 7 15 -0.02548
81 Torsion 15 7 8 16 0.05779
82 Torsion 16 8 9 17 -0.23216
83 Torsion 17 9 10 18 -0.12522
XYZ format geometry
-------------------
18
geometry
O -3.08271681 -1.73501333 -0.13933319
C -1.74483681 -1.54716333 0.29714681
C -1.27521681 -0.09751333 0.19877681
O -2.08343681 0.83549667 0.30295681
C 0.18365319 0.19871667 0.02893681
C 0.60477319 1.53768667 0.04813681
C 1.95491319 1.86195667 -0.10862319
C 2.89901319 0.85302667 -0.28812319
C 2.49336319 -0.47855333 -0.31196319
C 1.14383319 -0.80717333 -0.15184319
H -3.62394681 -1.08247333 0.34250681
H -1.13180681 -2.21316333 -0.30947319
H -1.68599681 -1.85487333 1.34587681
H -0.11878681 2.34028667 0.18500681
H 2.27047319 2.90288667 -0.09343319
H 3.94985319 1.10359667 -0.41202319
H 3.22846319 -1.26690333 -0.45842319
H 0.88400319 -1.85912333 -0.18369319
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.68296 | 1.41976
3 C | 2 C | 2.88560 | 1.52699
4 O | 3 C | 2.34096 | 1.23878
5 C | 3 C | 2.83137 | 1.49830
6 C | 5 C | 2.65273 | 1.40376
7 C | 6 C | 2.64062 | 1.39736
8 C | 7 C | 2.63309 | 1.39337
9 C | 8 C | 2.63088 | 1.39220
10 C | 5 C | 2.64996 | 1.40230
10 C | 9 C | 2.64215 | 1.39816
11 H | 1 O | 1.84276 | 0.97515
12 H | 2 C | 2.05915 | 1.08966
13 H | 2 C | 2.06835 | 1.09452
14 H | 6 C | 2.05836 | 1.08924
15 H | 7 C | 2.05567 | 1.08782
16 H | 8 C | 2.05486 | 1.08738
17 H | 9 C | 2.05565 | 1.08780
18 H | 10 C | 2.04852 | 1.08403
------------------------------------------------------------------------------
number of included internuclear distances: 18
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 11 H | 106.41
1 O | 2 C | 3 C | 113.30
1 O | 2 C | 12 H | 106.15
1 O | 2 C | 13 H | 107.94
3 C | 2 C | 12 H | 111.80
3 C | 2 C | 13 H | 108.19
12 H | 2 C | 13 H | 109.35
2 C | 3 C | 4 O | 120.59
2 C | 3 C | 5 C | 119.63
4 O | 3 C | 5 C | 119.73
3 C | 5 C | 6 C | 118.63
3 C | 5 C | 10 C | 122.65
6 C | 5 C | 10 C | 118.72
5 C | 6 C | 7 C | 120.64
5 C | 6 C | 14 H | 120.35
7 C | 6 C | 14 H | 119.01
6 C | 7 C | 8 C | 120.07
6 C | 7 C | 15 H | 120.05
8 C | 7 C | 15 H | 119.88
7 C | 8 C | 9 C | 119.82
7 C | 8 C | 16 H | 120.17
9 C | 8 C | 16 H | 120.00
8 C | 9 C | 10 C | 120.27
8 C | 9 C | 17 H | 119.91
10 C | 9 C | 17 H | 119.82
5 C | 10 C | 9 C | 120.47
5 C | 10 C | 18 H | 122.40
9 C | 10 C | 18 H | 117.13
------------------------------------------------------------------------------
number of included internuclear angles: 28
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
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) = 50
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
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 O 8.0000 -3.08271681 -1.73501333 -0.13933319
2 C 6.0000 -1.74483681 -1.54716333 0.29714681
3 C 6.0000 -1.27521681 -0.09751333 0.19877681
4 O 8.0000 -2.08343681 0.83549667 0.30295681
5 C 6.0000 0.18365319 0.19871667 0.02893681
6 C 6.0000 0.60477319 1.53768667 0.04813681
7 C 6.0000 1.95491319 1.86195667 -0.10862319
8 C 6.0000 2.89901319 0.85302667 -0.28812319
9 C 6.0000 2.49336319 -0.47855333 -0.31196319
10 C 6.0000 1.14383319 -0.80717333 -0.15184319
11 H 1.0000 -3.62394681 -1.08247333 0.34250681
12 H 1.0000 -1.13180681 -2.21316333 -0.30947319
13 H 1.0000 -1.68599681 -1.85487333 1.34587681
14 H 1.0000 -0.11878681 2.34028667 0.18500681
15 H 1.0000 2.27047319 2.90288667 -0.09343319
16 H 1.0000 3.94985319 1.10359667 -0.41202319
17 H 1.0000 3.22846319 -1.26690333 -0.45842319
18 H 1.0000 0.88400319 -1.85912333 -0.18369319
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 480.3205412985
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.08928E-07
Largest S eigenvalue : 6.31160E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.09D-07 2.20D-06 3.07D-06 6.31D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -454.90705974
Non-variational initial energy
------------------------------
Total energy = -461.164636
1-e energy = -1568.221059
2-e energy = 626.735883
HOMO = -0.312645
LUMO = -0.085249
Time after variat. SCF: 31.6
Time prior to 1st pass: 31.6
Grid integrated density: 71.998010938199
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -459.8331194814 -9.40D+02 1.73D+02 2.76D+00 65.7
Grid integrated density: 71.999779251327
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -454.5320686787 5.30D+00 6.46D+00 2.76D+01 113.1
Grid integrated density: 71.999760354431
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -456.3376118288 -1.81D+00 9.06D-01 1.45D+01 160.3
Grid integrated density: 71.999762525567
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -455.7983106821 5.39D-01 5.02D-02 1.84D+01 207.6
Grid integrated density: 71.999762358211
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -455.8378796891 -3.96D-02 1.21D-02 1.81D+01 254.1
Grid integrated density: 71.999761932245
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 6 -455.8630339069 -2.52D-02 7.04D-01 1.80D+01 302.2
Grid integrated density: 71.999762739571
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -455.8682079202 -5.17D-03 1.79D+02 1.80D+01 350.4
d= 0,ls=0.5,diis 8 -459.3039739119 -3.44D+00 1.33D-02 1.15D+01 383.8
d= 0,ls=0.5,diis 9 -460.1868485022 -8.83D-01 4.04D-03 3.50D-01 418.4
d= 0,ls=0.5,diis 10 -460.2491506303 -6.23D-02 1.24D-03 2.37D-02 451.6
d= 0,ls=0.5,diis 11 -460.2550193850 -5.87D-03 5.76D-04 4.67D-03 485.5
d= 0,ls=0.5,diis 12 -460.2564921509 -1.47D-03 3.41D-04 1.33D-03 519.3
d= 0,ls=0.5,diis 13 -460.2569816452 -4.89D-04 1.99D-04 4.91D-04 553.3
d= 0,ls=0.5,diis 14 -460.2571823918 -2.01D-04 1.21D-04 2.05D-04 587.0
d= 0,ls=0.5,diis 15 -460.2572749154 -9.25D-05 6.59D-05 8.28D-05 620.7
d= 0,ls=0.5,diis 16 -460.2573175094 -4.26D-05 3.85D-05 3.90D-05 654.3
d= 0,ls=0.5,diis 17 -460.2573368429 -1.93D-05 2.40D-05 2.14D-05 688.6
d= 0,ls=0.5,diis 18 -460.2573464466 -9.60D-06 1.64D-05 1.06D-05 723.0
d= 0,ls=0.5,diis 19 -460.2573509176 -4.47D-06 1.10D-05 6.28D-06 756.7
d= 0,ls=0.5,diis 20 -460.2573532376 -2.32D-06 7.37D-06 3.24D-06 791.3
d= 0,ls=0.5,diis 21 -460.2573543586 -1.12D-06 4.97D-06 1.90D-06 824.8
d= 0,ls=0.5,diis 22 -460.2573549365 -5.78D-07 3.23D-06 1.04D-06 858.2
Total DFT energy = -460.257355231291
One electron energy = -1576.282593638869
Coulomb energy = 699.281175227504
Exchange-Corr. energy = -63.576478118448
Nuclear repulsion energy = 480.320541298521
Numeric. integr. density = 71.999954024212
Total iterative time = 855.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913890D+01
MO Center= -3.1D+00, -1.7D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552708 1 O s 2 0.463333 1 O s
10 0.034355 1 O s
Vector 2 Occ=2.000000D+00 E=-1.913214D+01
MO Center= -2.1D+00, 8.4D-01, 3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463383 4 O s
97 0.040632 4 O s
Vector 3 Occ=2.000000D+00 E=-1.028042D+01
MO Center= -1.3D+00, -9.7D-02, 2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565264 3 C s 60 0.453046 3 C s
68 0.057103 3 C s 64 0.033824 3 C s
Vector 4 Occ=2.000000D+00 E=-1.024066D+01
MO Center= -1.7D+00, -1.5D+00, 3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565289 2 C s 31 0.452980 2 C s
39 0.066791 2 C s 43 0.034834 2 C s
35 0.030590 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020894D+01
MO Center= 2.0D-01, 1.8D-01, 2.6D-02, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559794 5 C s 118 0.448266 5 C s
262 0.076056 10 C s 263 0.060951 10 C s
126 0.050388 5 C s 217 -0.043052 8 C s
130 -0.041034 5 C s 122 0.035984 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020690D+01
MO Center= 1.1D+00, -7.9D-01, -1.5D-01, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559538 10 C s 263 0.448189 10 C s
117 -0.076089 5 C s 118 -0.060916 5 C s
267 0.039781 10 C s 271 0.038969 10 C s
188 -0.026674 7 C s
Vector 7 Occ=2.000000D+00 E=-1.020299D+01
MO Center= 2.9D+00, 8.4D-01, -2.9D-01, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.560426 8 C s 205 0.449035 8 C s
233 0.061347 9 C s 213 0.053214 8 C s
217 -0.050784 8 C s 234 0.049253 9 C s
175 0.039143 7 C s 209 0.036740 8 C s
130 -0.033757 5 C s 176 0.031463 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020036D+01
MO Center= 1.1D+00, 1.1D+00, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.489391 6 C s 147 0.391961 6 C s
233 -0.263856 9 C s 234 -0.211193 9 C s
175 0.097556 7 C s 176 0.078208 7 C s
151 0.038607 6 C s 155 0.029615 6 C s
238 -0.025648 9 C s
Vector 9 Occ=2.000000D+00 E=-1.020031D+01
MO Center= 2.1D+00, -2.0D-02, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.495355 9 C s 234 0.396997 9 C s
146 0.262334 6 C s 147 0.210347 6 C s
204 -0.058233 8 C s 242 0.054733 9 C s
205 -0.046534 8 C s 217 0.037386 8 C s
175 0.036820 7 C s 155 0.036043 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019880D+01
MO Center= 1.9D+00, 1.8D+00, -1.0D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.554090 7 C s 176 0.443930 7 C s
146 -0.103913 6 C s 147 -0.083133 6 C s
184 0.053135 7 C s 204 -0.039361 8 C s
217 0.036606 8 C s 180 0.035156 7 C s
205 -0.031466 8 C s 188 -0.030203 7 C s
Vector 11 Occ=2.000000D+00 E=-1.055059D+00
MO Center= -2.1D+00, -2.4D-02, 2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.402378 4 O s 97 0.283089 4 O s
6 0.246137 1 O s 64 0.198062 3 C s
10 0.157201 1 O s 89 -0.138239 4 O s
35 0.116769 2 C s 88 -0.089723 4 O s
60 -0.085775 3 C s 68 0.083781 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024963D+00
MO Center= -2.7D+00, -1.0D+00, 7.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.451082 1 O s 10 0.283001 1 O s
93 -0.259403 4 O s 97 -0.178695 4 O s
2 -0.151055 1 O s 35 0.113989 2 C s
1 -0.097935 1 O s 64 -0.093123 3 C s
89 0.088263 4 O s 291 0.077320 11 H s
Vector 13 Occ=2.000000D+00 E=-8.807073D-01
MO Center= 1.4D+00, 4.5D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.220448 10 C s 122 0.217640 5 C s
151 0.203010 6 C s 209 0.203400 8 C s
238 0.201867 9 C s 180 0.194541 7 C s
118 -0.082387 5 C s 263 -0.079942 10 C s
126 0.079208 5 C s 234 -0.075465 9 C s
Vector 14 Occ=2.000000D+00 E=-7.892086D-01
MO Center= 8.8D-01, 2.6D-01, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.261385 5 C s 209 -0.250622 8 C s
180 -0.184705 7 C s 64 0.159448 3 C s
267 0.141240 10 C s 35 0.123420 2 C s
93 -0.118288 4 O s 238 -0.118383 9 C s
97 -0.107073 4 O s 118 -0.097169 5 C s
Vector 15 Occ=2.000000D+00 E=-7.693739D-01
MO Center= 1.5D+00, 5.1D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.279245 6 C s 238 -0.272178 9 C s
267 -0.219996 10 C s 180 0.217944 7 C s
242 -0.106627 9 C s 147 -0.103141 6 C s
234 0.101450 9 C s 155 0.099983 6 C s
176 -0.080820 7 C s 263 0.081207 10 C s
Vector 16 Occ=2.000000D+00 E=-7.298971D-01
MO Center= -9.0D-01, -8.0D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.353551 2 C s 64 0.169419 3 C s
6 -0.153064 1 O s 209 0.147602 8 C s
31 -0.122491 2 C s 267 -0.118500 10 C s
43 -0.115770 2 C s 10 -0.110865 1 O s
39 0.102117 2 C s 66 -0.102506 3 C py
Vector 17 Occ=2.000000D+00 E=-6.458971D-01
MO Center= 7.2D-01, 1.6D-01, -4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226155 8 C s 122 0.187470 5 C s
267 -0.166783 10 C s 64 0.161040 3 C s
35 -0.145016 2 C s 180 -0.127021 7 C s
151 -0.107221 6 C s 43 0.104151 2 C s
65 0.102126 3 C px 93 -0.094551 4 O s
Vector 18 Occ=2.000000D+00 E=-6.260995D-01
MO Center= 1.4D+00, 4.2D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.223466 9 C s 151 0.221298 6 C s
180 -0.189053 7 C s 267 -0.188703 10 C s
124 0.133860 5 C py 211 -0.130508 8 C py
120 0.094590 5 C py 207 -0.093595 8 C py
181 -0.086774 7 C px 155 0.085675 6 C s
Vector 19 Occ=2.000000D+00 E=-5.760005D-01
MO Center= -4.4D-02, -1.4D-01, -7.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.236818 3 C s 93 -0.134234 4 O s
123 -0.125659 5 C px 97 -0.124680 4 O s
7 -0.119710 1 O px 37 0.108614 2 C py
122 -0.109092 5 C s 238 0.106602 9 C s
153 0.103326 6 C py 209 -0.099205 8 C s
Vector 20 Occ=2.000000D+00 E=-5.453198D-01
MO Center= -1.7D-01, -2.7D-01, -7.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.200759 2 C s 37 -0.129355 2 C py
74 0.115001 3 C py 7 0.099667 1 O px
269 -0.099162 10 C py 73 0.097961 3 C px
8 -0.095334 1 O py 65 0.094524 3 C px
362 0.094118 18 H s 66 0.092230 3 C py
Vector 21 Occ=2.000000D+00 E=-5.133397D-01
MO Center= -7.2D-01, -4.9D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.149982 2 C pz 64 0.141659 3 C s
7 0.137443 1 O px 43 -0.119716 2 C s
312 -0.118501 13 H s 97 -0.113015 4 O s
210 -0.110191 8 C px 34 -0.104250 2 C pz
292 -0.101770 11 H s 11 0.097591 1 O px
Vector 22 Occ=2.000000D+00 E=-4.907786D-01
MO Center= -1.7D-01, -2.6D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.176262 2 C s 38 0.147488 2 C pz
312 0.128830 13 H s 130 -0.121948 5 C s
268 0.117514 10 C px 73 0.112772 3 C px
66 0.106455 3 C py 181 0.105942 7 C px
34 0.103105 2 C pz 311 0.096760 13 H s
Vector 23 Occ=2.000000D+00 E=-4.793531D-01
MO Center= 1.3D-01, 1.1D-01, -1.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.209556 2 C s 95 0.136456 4 O py
93 0.133087 4 O s 97 0.132464 4 O s
65 0.131796 3 C px 130 -0.125442 5 C s
74 0.124629 3 C py 124 -0.117396 5 C py
211 -0.115284 8 C py 99 0.101780 4 O py
Vector 24 Occ=2.000000D+00 E=-4.692524D-01
MO Center= 7.0D-01, -3.5D-02, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160483 7 C py 122 0.135458 5 C s
269 0.129405 10 C py 7 0.122475 1 O px
36 -0.120786 2 C px 332 0.117420 15 H s
178 0.113737 7 C py 210 0.110899 8 C px
302 -0.104518 12 H s 209 -0.098029 8 C s
Vector 25 Occ=2.000000D+00 E=-4.524094D-01
MO Center= 1.0D-02, 3.8D-02, -3.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.152864 6 C py 240 0.149893 9 C py
94 0.136008 4 O px 97 -0.127409 4 O s
124 -0.126315 5 C py 211 -0.122268 8 C py
66 0.107376 3 C py 149 0.107099 6 C py
236 0.105871 9 C py 98 0.101377 4 O px
Vector 26 Occ=2.000000D+00 E=-4.427034D-01
MO Center= 1.0D+00, 5.0D-01, -7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.161393 6 C px 239 0.160618 9 C px
322 -0.129461 14 H s 269 -0.117307 10 C py
352 0.115351 17 H s 148 0.112278 6 C px
235 0.112217 9 C px 268 -0.110585 10 C px
182 -0.109420 7 C py 362 0.102602 18 H s
Vector 27 Occ=2.000000D+00 E=-4.259650D-01
MO Center= -1.0D+00, -2.5D-01, 8.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.159671 4 O py 7 0.155752 1 O px
97 0.148836 4 O s 36 -0.135159 2 C px
217 0.134337 8 C s 302 -0.133571 12 H s
94 -0.129134 4 O px 65 0.119000 3 C px
11 0.117379 1 O px 91 0.113119 4 O py
Vector 28 Occ=2.000000D+00 E=-4.119335D-01
MO Center= -6.5D-01, -4.0D-02, 5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.181865 4 O pz 67 0.161170 3 C pz
100 0.154902 4 O pz 125 0.145023 5 C pz
9 -0.127986 1 O pz 92 0.123948 4 O pz
10 0.107369 1 O s 63 0.107223 3 C pz
71 0.106196 3 C pz 13 -0.103064 1 O pz
Vector 29 Occ=2.000000D+00 E=-3.835269D-01
MO Center= 9.2D-01, 2.0D-01, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.123524 1 O py 181 0.112795 7 C px
10 -0.109738 1 O s 239 0.110201 9 C px
210 -0.105217 8 C px 342 -0.105089 16 H s
152 -0.100445 6 C px 12 0.099435 1 O py
211 -0.089026 8 C py 212 0.089318 8 C pz
Vector 30 Occ=2.000000D+00 E=-3.766894D-01
MO Center= 6.6D-01, 4.7D-01, -7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.166908 4 O pz 100 0.142780 4 O pz
152 -0.119784 6 C px 241 -0.117562 9 C pz
210 -0.115755 8 C px 183 -0.114347 7 C pz
92 0.113675 4 O pz 67 0.112514 3 C pz
212 -0.101645 8 C pz 268 -0.093134 10 C px
Vector 31 Occ=2.000000D+00 E=-3.681449D-01
MO Center= 1.1D+00, 5.7D-01, -7.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.137418 8 C py 124 0.136263 5 C py
153 -0.128160 6 C py 182 0.128664 7 C py
322 -0.121644 14 H s 240 0.120020 9 C py
352 -0.109369 17 H s 269 -0.108591 10 C py
321 -0.102018 14 H s 207 -0.098599 8 C py
Vector 32 Occ=2.000000D+00 E=-3.542674D-01
MO Center= -1.7D+00, -8.1D-01, 1.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.206056 1 O py 10 -0.176926 1 O s
12 0.166311 1 O py 72 -0.165376 3 C s
96 0.154145 4 O pz 4 0.143272 1 O py
9 0.131980 1 O pz 100 0.132518 4 O pz
302 0.122625 12 H s 38 -0.121306 2 C pz
Vector 33 Occ=2.000000D+00 E=-3.029688D-01
MO Center= -2.6D+00, -1.1D+00, 7.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.284243 1 O pz 13 0.256858 1 O pz
8 -0.216673 1 O py 12 -0.206875 1 O py
5 0.196018 1 O pz 94 -0.153440 4 O px
4 -0.149340 1 O py 98 -0.143317 4 O px
95 -0.121731 4 O py 312 -0.121172 13 H s
Vector 34 Occ=2.000000D+00 E=-2.805628D-01
MO Center= 1.2D+00, 5.2D-01, -8.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.197573 7 C pz 270 0.195874 10 C pz
125 0.188502 5 C pz 212 -0.182784 8 C pz
274 0.166666 10 C pz 187 -0.162920 7 C pz
129 0.149633 5 C pz 216 -0.150137 8 C pz
179 -0.129741 7 C pz 266 0.129237 10 C pz
Vector 35 Occ=2.000000D+00 E=-2.762704D-01
MO Center= 1.4D+00, 5.4D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.228034 6 C pz 241 -0.224153 9 C pz
245 -0.188314 9 C pz 158 0.186185 6 C pz
150 0.149557 6 C pz 237 -0.147564 9 C pz
125 0.125617 5 C pz 183 0.115324 7 C pz
212 -0.111563 8 C pz 270 -0.109949 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.682783D-01
MO Center= -1.8D+00, -5.7D-02, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.296483 2 C s 94 0.233489 4 O px
98 0.224162 4 O px 95 0.216052 4 O py
130 -0.211594 5 C s 99 0.209506 4 O py
73 0.188926 3 C px 74 0.186658 3 C py
90 0.162010 4 O px 91 0.152300 4 O py
Vector 37 Occ=0.000000D+00 E=-8.270013D-02
MO Center= -1.6D-02, 3.1D-01, 7.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.294497 3 C pz 133 0.288208 5 C pz
67 0.239327 3 C pz 100 -0.225187 4 O pz
216 0.225518 8 C pz 162 -0.210458 6 C pz
96 -0.206162 4 O pz 314 -0.181964 13 H s
278 -0.179707 10 C pz 220 0.178281 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.626207D-02
MO Center= 1.5D+00, 4.7D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.480300 10 C pz 249 -0.422598 9 C pz
191 0.398211 7 C pz 162 -0.314217 6 C pz
274 0.315243 10 C pz 187 0.308932 7 C pz
245 -0.294416 9 C pz 158 -0.286389 6 C pz
43 0.245793 2 C s 183 0.212528 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.573202D-02
MO Center= 1.9D+00, -7.7D-01, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.399836 2 C s 131 4.306893 5 C px
217 3.749647 8 C s 130 3.165688 5 C s
72 2.290617 3 C s 159 -2.094358 6 C s
246 -1.832796 9 C s 354 -1.840695 17 H s
188 -1.604610 7 C s 248 -1.239783 9 C py
Vector 40 Occ=0.000000D+00 E=-3.788535D-03
MO Center= 5.7D-02, -3.0D-01, 4.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 1.770620 16 H s 314 -1.385507 13 H s
43 1.356475 2 C s 218 -1.324409 8 C px
334 1.023024 15 H s 188 -0.967409 7 C s
160 -0.746917 6 C px 304 -0.715108 12 H s
354 0.651679 17 H s 294 -0.630686 11 H s
Vector 41 Occ=0.000000D+00 E= 3.648388D-03
MO Center= 1.5D+00, 3.8D-01, -7.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.841626 7 C s 334 -2.453333 15 H s
364 2.150093 18 H s 246 -1.956914 9 C s
354 1.936442 17 H s 247 -1.856266 9 C px
277 1.570052 10 C py 190 1.449019 7 C py
217 1.432587 8 C s 275 -1.406777 10 C s
Vector 42 Occ=0.000000D+00 E= 1.196037D-02
MO Center= 1.3D+00, 6.1D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.884774 9 C s 130 -2.606973 5 C s
131 -2.390408 5 C px 344 -2.028591 16 H s
72 -1.885184 3 C s 217 -1.820795 8 C s
218 1.829622 8 C px 334 1.804133 15 H s
324 1.660043 14 H s 190 -1.556279 7 C py
Vector 43 Occ=0.000000D+00 E= 1.791747D-02
MO Center= -4.0D-01, -7.1D-02, 5.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.116632 5 C s 246 -3.704036 9 C s
72 3.542598 3 C s 131 3.346606 5 C px
364 -3.112616 18 H s 277 -2.669197 10 C py
344 2.504504 16 H s 188 -2.265931 7 C s
218 -2.256604 8 C px 334 -2.204174 15 H s
Vector 44 Occ=0.000000D+00 E= 2.367999D-02
MO Center= -3.4D-01, -1.2D+00, 8.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.991387 2 C s 314 -3.676984 13 H s
304 3.603010 12 H s 130 -2.403350 5 C s
218 2.240139 8 C px 344 -2.217612 16 H s
46 1.985808 2 C pz 73 1.838014 3 C px
74 1.695206 3 C py 217 -1.426524 8 C s
Vector 45 Occ=0.000000D+00 E= 2.926577D-02
MO Center= 1.4D+00, -9.1D-03, -1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.076233 9 C s 130 -5.387964 5 C s
161 -5.058685 6 C py 131 -4.640079 5 C px
354 4.528176 17 H s 324 4.422269 14 H s
248 4.320386 9 C py 72 -4.181046 3 C s
344 -3.253637 16 H s 218 3.110218 8 C px
Vector 46 Occ=0.000000D+00 E= 4.121997D-02
MO Center= 7.2D-01, 2.6D-01, -6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.485806 9 C s 72 -7.686828 3 C s
130 -6.908248 5 C s 131 -6.909102 5 C px
161 -5.301847 6 C py 188 3.924860 7 C s
43 -3.460313 2 C s 275 3.404564 10 C s
159 3.311104 6 C s 334 -3.062643 15 H s
Vector 47 Occ=0.000000D+00 E= 5.171361D-02
MO Center= 1.0D+00, 1.1D+00, -8.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.075415 5 C s 217 11.003003 8 C s
188 -9.044596 7 C s 159 -7.468753 6 C s
131 7.108228 5 C px 72 6.817504 3 C s
246 -6.075857 9 C s 190 6.042137 7 C py
334 -5.376413 15 H s 275 -4.873353 10 C s
Vector 48 Occ=0.000000D+00 E= 5.735658D-02
MO Center= 1.5D+00, 3.6D-02, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 4.132005 18 H s 354 -2.999303 17 H s
277 2.874983 10 C py 130 -2.820686 5 C s
188 2.812439 7 C s 72 -2.513412 3 C s
43 2.291465 2 C s 248 -2.228195 9 C py
314 -2.014096 13 H s 246 1.955454 9 C s
Vector 49 Occ=0.000000D+00 E= 6.378625D-02
MO Center= 4.3D-01, -6.4D-01, -1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 6.699466 18 H s 43 6.561616 2 C s
217 5.783830 8 C s 354 -4.901003 17 H s
304 -4.702331 12 H s 275 -4.539144 10 C s
248 -4.226916 9 C py 277 3.475952 10 C py
159 -3.388109 6 C s 131 3.090973 5 C px
Vector 50 Occ=0.000000D+00 E= 7.113785D-02
MO Center= -6.5D-01, -9.0D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.386390 2 C s 131 12.047869 5 C px
159 -6.744043 6 C s 217 6.127076 8 C s
74 5.596745 3 C py 188 -5.547093 7 C s
246 -5.045589 9 C s 45 4.763279 2 C py
73 3.722268 3 C px 130 3.604517 5 C s
Vector 51 Occ=0.000000D+00 E= 8.207802D-02
MO Center= 9.7D-01, 3.4D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.295551 2 C s 131 6.918118 5 C px
74 3.297251 3 C py 72 2.974802 3 C s
188 -2.724205 7 C s 246 -2.536818 9 C s
45 2.197023 2 C py 73 2.163747 3 C px
159 -2.013329 6 C s 364 -1.942719 18 H s
Vector 52 Occ=0.000000D+00 E= 9.553642D-02
MO Center= 5.1D-01, -7.2D-02, 5.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.479109 8 C s 159 -13.706456 6 C s
131 13.430326 5 C px 43 12.738302 2 C s
130 12.255782 5 C s 188 -10.375738 7 C s
275 -9.340783 10 C s 73 6.547626 3 C px
218 -6.192351 8 C px 246 -6.150557 9 C s
Vector 53 Occ=0.000000D+00 E= 9.722062D-02
MO Center= 1.4D+00, -5.7D-01, 4.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.843581 5 C px 72 9.942466 3 C s
43 8.932364 2 C s 246 -8.484900 9 C s
130 8.357985 5 C s 364 -6.791271 18 H s
73 5.288148 3 C px 277 -5.026421 10 C py
161 4.446618 6 C py 188 -4.221832 7 C s
Vector 54 Occ=0.000000D+00 E= 9.896010D-02
MO Center= -1.4D+00, -5.1D-01, 2.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.800371 8 C s 130 6.185700 5 C s
275 -5.418316 10 C s 218 -4.747883 8 C px
248 -4.002151 9 C py 159 -3.764505 6 C s
276 -3.732154 10 C px 160 -3.308206 6 C px
44 -3.079778 2 C px 73 -3.019137 3 C px
Vector 55 Occ=0.000000D+00 E= 1.043052D-01
MO Center= 9.4D-01, 2.3D-01, -5.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 5.810251 3 C px 159 -5.577076 6 C s
188 -4.795398 7 C s 344 4.406761 16 H s
43 4.295144 2 C s 45 3.975636 2 C py
304 3.427222 12 H s 218 -3.249873 8 C px
275 -2.504672 10 C s 277 -2.366699 10 C py
Vector 56 Occ=0.000000D+00 E= 1.094100D-01
MO Center= 1.9D+00, 9.8D-01, -1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.481075 7 C s 334 -6.274335 15 H s
277 5.741576 10 C py 190 4.843189 7 C py
364 4.544031 18 H s 218 4.487854 8 C px
247 -4.189062 9 C px 72 -3.910867 3 C s
130 -3.853410 5 C s 344 -3.417550 16 H s
Vector 57 Occ=0.000000D+00 E= 1.132767D-01
MO Center= 1.2D+00, -2.3D-02, -1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.547927 5 C s 72 13.358542 3 C s
188 -11.397197 7 C s 246 -9.502377 9 C s
131 9.186499 5 C px 218 -7.600865 8 C px
159 -6.495936 6 C s 161 6.276254 6 C py
344 5.920974 16 H s 277 -5.577830 10 C py
Vector 58 Occ=0.000000D+00 E= 1.147528D-01
MO Center= 1.9D+00, 2.0D-01, 1.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.804586 5 C s 190 8.218274 7 C py
217 8.054095 8 C s 354 7.326597 17 H s
334 -6.502389 15 H s 43 -6.101393 2 C s
74 -5.297057 3 C py 132 5.255791 5 C py
248 5.032834 9 C py 247 -4.982565 9 C px
Vector 59 Occ=0.000000D+00 E= 1.186148D-01
MO Center= 9.9D-01, -2.6D-01, -6.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.086518 7 C s 364 10.089526 18 H s
277 8.917473 10 C py 219 -7.666603 8 C py
248 -6.202515 9 C py 275 -5.976408 10 C s
73 -5.899266 3 C px 72 -5.097149 3 C s
246 -5.058328 9 C s 159 4.816397 6 C s
Vector 60 Occ=0.000000D+00 E= 1.237111D-01
MO Center= 1.3D+00, 8.4D-03, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.461817 9 C s 217 -17.228693 8 C s
130 -16.182265 5 C s 248 12.115146 9 C py
275 12.003372 10 C s 72 -8.909123 3 C s
219 8.781906 8 C py 131 -8.699819 5 C px
161 -8.723191 6 C py 43 6.753989 2 C s
Vector 61 Occ=0.000000D+00 E= 1.277994D-01
MO Center= 3.0D-01, 4.2D-02, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.786988 8 C s 130 20.750431 5 C s
43 -15.975329 2 C s 218 -11.437884 8 C px
275 -10.297399 10 C s 159 -9.852174 6 C s
188 -9.200887 7 C s 190 7.919478 7 C py
344 6.275133 16 H s 73 -6.238019 3 C px
Vector 62 Occ=0.000000D+00 E= 1.297028D-01
MO Center= 8.6D-01, 1.2D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.447893 9 C s 188 -14.189017 7 C s
217 9.771897 8 C s 219 8.258915 8 C py
190 7.683923 7 C py 159 -6.729099 6 C s
72 -6.541686 3 C s 189 -6.396215 7 C px
161 -5.454723 6 C py 218 -4.617141 8 C px
Vector 63 Occ=0.000000D+00 E= 1.354651D-01
MO Center= -7.9D-02, -9.5D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.183227 9 C s 161 7.555058 6 C py
304 7.256533 12 H s 72 6.053476 3 C s
248 -5.513334 9 C py 314 -5.389945 13 H s
190 -5.213921 7 C py 131 4.787200 5 C px
46 4.525272 2 C pz 189 4.528092 7 C px
Vector 64 Occ=0.000000D+00 E= 1.407459D-01
MO Center= 2.0D-01, 2.9D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.321813 8 C s 159 -10.139254 6 C s
275 -9.083287 10 C s 43 -8.842618 2 C s
72 -7.854902 3 C s 130 7.871849 5 C s
161 -7.264596 6 C py 190 7.275741 7 C py
189 -7.071808 7 C px 188 -6.850426 7 C s
Vector 65 Occ=0.000000D+00 E= 1.480951D-01
MO Center= 2.0D-01, 5.1D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.276581 8 C s 43 16.072240 2 C s
246 -11.669371 9 C s 131 10.392847 5 C px
161 9.828061 6 C py 74 9.334624 3 C py
73 8.997224 3 C px 72 7.708809 3 C s
189 7.646061 7 C px 190 -7.382197 7 C py
Vector 66 Occ=0.000000D+00 E= 1.515057D-01
MO Center= 4.2D-01, 6.9D-01, 5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.893085 2 C s 74 10.465838 3 C py
131 9.944606 5 C px 73 9.621510 3 C px
246 -9.621889 9 C s 161 9.067252 6 C py
190 -7.802694 7 C py 45 7.051880 2 C py
130 -6.396762 5 C s 324 -6.050610 14 H s
Vector 67 Occ=0.000000D+00 E= 1.587889D-01
MO Center= 3.3D-01, 4.0D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.352510 8 C s 275 -8.931394 10 C s
43 8.180311 2 C s 159 -6.511142 6 C s
246 -5.626226 9 C s 248 -3.903288 9 C py
188 3.878660 7 C s 75 -3.832104 3 C pz
247 -3.842365 9 C px 219 -3.677826 8 C py
Vector 68 Occ=0.000000D+00 E= 1.641361D-01
MO Center= 2.7D-01, -2.4D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.780707 7 C s 246 -8.201626 9 C s
219 -7.919358 8 C py 217 -5.442437 8 C s
277 -5.307279 10 C py 73 5.222687 3 C px
43 5.173205 2 C s 74 4.831565 3 C py
130 -4.585025 5 C s 189 4.071840 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659811D-01
MO Center= 2.3D-01, -3.6D-01, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.384779 8 C s 275 -17.900134 10 C s
43 15.489565 2 C s 159 -14.282777 6 C s
246 -14.269736 9 C s 248 -8.315400 9 C py
247 -6.603831 9 C px 74 6.310454 3 C py
131 5.564098 5 C px 130 5.340427 5 C s
Vector 70 Occ=0.000000D+00 E= 1.676620D-01
MO Center= 1.4D+00, 5.5D-01, -5.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.852827 2 C s 246 -11.960789 9 C s
188 11.105474 7 C s 131 10.575966 5 C px
217 -9.461344 8 C s 189 9.385289 7 C px
73 8.509816 3 C px 219 -8.273587 8 C py
334 -7.458716 15 H s 354 -7.309104 17 H s
Vector 71 Occ=0.000000D+00 E= 1.754435D-01
MO Center= -6.1D-01, -3.1D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.183804 2 C s 217 12.741591 8 C s
159 -12.108787 6 C s 188 -10.109076 7 C s
131 9.485195 5 C px 74 8.277693 3 C py
275 -6.327971 10 C s 73 5.806535 3 C px
219 4.423072 8 C py 161 4.367948 6 C py
Vector 72 Occ=0.000000D+00 E= 1.846989D-01
MO Center= 7.0D-03, 5.1D-01, 7.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.031343 7 C s 130 -40.457869 5 C s
43 29.736252 2 C s 72 -29.141554 3 C s
74 15.316159 3 C py 132 -13.891649 5 C py
248 -13.924617 9 C py 219 -13.169888 8 C py
276 -11.691544 10 C px 247 -10.952374 9 C px
Vector 73 Occ=0.000000D+00 E= 1.867836D-01
MO Center= 6.8D-01, -1.5D+00, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.358799 9 C s 364 17.567557 18 H s
72 -13.202216 3 C s 131 -12.942147 5 C px
217 12.073105 8 C s 219 11.474383 8 C py
277 11.329712 10 C py 189 -11.119156 7 C px
304 -9.526015 12 H s 218 -9.014500 8 C px
Vector 74 Occ=0.000000D+00 E= 1.995005D-01
MO Center= 5.8D-01, -1.3D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 28.115831 9 C s 217 -23.698816 8 C s
275 20.143852 10 C s 219 17.312018 8 C py
188 -15.813375 7 C s 248 14.023075 9 C py
130 -13.482179 5 C s 43 9.936257 2 C s
74 7.815226 3 C py 247 7.852116 9 C px
Vector 75 Occ=0.000000D+00 E= 2.099122D-01
MO Center= 8.9D-01, 2.4D-02, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -62.580423 9 C s 130 57.661310 5 C s
217 56.470085 8 C s 275 -36.179018 10 C s
72 33.932181 3 C s 131 30.080384 5 C px
219 -25.209687 8 C py 159 -22.631799 6 C s
248 -20.515680 9 C py 43 -16.881321 2 C s
Vector 76 Occ=0.000000D+00 E= 2.112374D-01
MO Center= 1.4D-01, -7.3D-02, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.800583 8 C s 72 -21.614278 3 C s
43 18.057015 2 C s 130 -14.149004 5 C s
159 -14.175408 6 C s 275 -13.252857 10 C s
189 -12.341097 7 C px 246 11.074691 9 C s
161 -10.150310 6 C py 160 -7.301114 6 C px
Vector 77 Occ=0.000000D+00 E= 2.155585D-01
MO Center= 6.3D-01, -1.9D-01, -7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 20.018795 5 C px 130 18.088262 5 C s
188 -17.956158 7 C s 217 17.192077 8 C s
43 14.421769 2 C s 159 -11.664677 6 C s
72 10.505618 3 C s 132 8.440652 5 C py
247 7.245835 9 C px 277 -6.320091 10 C py
Vector 78 Occ=0.000000D+00 E= 2.185581D-01
MO Center= -6.3D-01, -6.0D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.616561 8 C s 159 -20.253356 6 C s
43 16.590245 2 C s 72 -15.486151 3 C s
275 -13.743768 10 C s 189 -13.012110 7 C px
246 11.188814 9 C s 188 -10.627547 7 C s
218 -8.235252 8 C px 190 7.411045 7 C py
Vector 79 Occ=0.000000D+00 E= 2.256635D-01
MO Center= -1.1D-02, -1.4D-01, 9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.368029 2 C s 188 -47.538831 7 C s
131 44.212369 5 C px 159 -42.682637 6 C s
217 29.433611 8 C s 74 27.806971 3 C py
73 22.476545 3 C px 130 17.923035 5 C s
219 16.639276 8 C py 72 14.904615 3 C s
Vector 80 Occ=0.000000D+00 E= 2.346706D-01
MO Center= -5.1D-01, 2.1D-01, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -24.850477 9 C s 130 24.187006 5 C s
72 21.186641 3 C s 131 16.088494 5 C px
189 12.657800 7 C px 43 -12.192662 2 C s
74 -10.545349 3 C py 219 -9.738900 8 C py
73 -7.730316 3 C px 132 7.216595 5 C py
Vector 81 Occ=0.000000D+00 E= 2.583480D-01
MO Center= -2.9D-01, -5.2D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.631560 7 C s 43 9.528923 2 C s
130 -8.993794 5 C s 72 -8.272754 3 C s
219 -5.337771 8 C py 247 -5.081645 9 C px
161 -4.604816 6 C py 217 4.461452 8 C s
190 4.195365 7 C py 334 -4.173885 15 H s
Vector 82 Occ=0.000000D+00 E= 2.626131D-01
MO Center= 4.8D-01, -5.1D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 55.683880 7 C s 246 -31.966899 9 C s
130 -27.226927 5 C s 219 -24.673803 8 C py
217 -23.882238 8 C s 159 20.289389 6 C s
277 18.157295 10 C py 218 16.910230 8 C px
248 -16.979001 9 C py 43 15.637293 2 C s
Vector 83 Occ=0.000000D+00 E= 2.636871D-01
MO Center= 8.0D-01, 1.8D-01, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.980076 8 C s 188 23.565588 7 C s
275 -20.190921 10 C s 246 -19.225621 9 C s
219 -17.706028 8 C py 247 -14.503763 9 C px
248 -13.435948 9 C py 160 -11.060584 6 C px
72 -9.300810 3 C s 190 8.845235 7 C py
Vector 84 Occ=0.000000D+00 E= 2.672674D-01
MO Center= -1.9D-02, -5.8D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 51.502816 8 C s 43 -28.403405 2 C s
275 -17.554028 10 C s 276 -16.304889 10 C px
248 -15.772524 9 C py 72 -15.575229 3 C s
130 15.140913 5 C s 73 -12.117036 3 C px
160 -10.827801 6 C px 189 -10.550808 7 C px
Vector 85 Occ=0.000000D+00 E= 2.762170D-01
MO Center= 8.5D-01, 6.3D-01, -6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 41.729775 9 C s 72 -37.163220 3 C s
217 25.857381 8 C s 161 -23.827103 6 C py
189 -23.594109 7 C px 131 -21.845109 5 C px
130 -21.105360 5 C s 219 16.420817 8 C py
276 -13.948516 10 C px 73 -13.407508 3 C px
Vector 86 Occ=0.000000D+00 E= 2.828194D-01
MO Center= -6.6D-01, 1.3D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.141540 3 C s 188 -27.309589 7 C s
217 -25.828804 8 C s 73 18.199915 3 C px
131 18.094277 5 C px 160 16.943415 6 C px
247 16.388834 9 C px 130 15.250942 5 C s
161 14.807265 6 C py 276 14.227030 10 C px
Vector 87 Occ=0.000000D+00 E= 2.903278D-01
MO Center= 1.1D+00, 3.9D-01, 3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.675354 6 C s 188 16.757131 7 C s
190 -12.007812 7 C py 218 11.454357 8 C px
43 -11.275194 2 C s 247 -10.479033 9 C px
217 -10.292534 8 C s 130 -8.016964 5 C s
354 7.875090 17 H s 275 7.546220 10 C s
Vector 88 Occ=0.000000D+00 E= 2.997502D-01
MO Center= -1.2D+00, 5.1D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.061470 2 C s 217 -16.936907 8 C s
72 14.795302 3 C s 246 -13.398082 9 C s
73 13.308490 3 C px 131 12.990722 5 C px
74 12.544768 3 C py 161 11.777482 6 C py
190 -11.659862 7 C py 160 8.067091 6 C px
Vector 89 Occ=0.000000D+00 E= 3.031468D-01
MO Center= -1.0D+00, 1.4D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.800631 8 C s 275 -16.893933 10 C s
246 -15.485720 9 C s 159 -11.495807 6 C s
130 10.640149 5 C s 219 -9.928009 8 C py
248 -8.948054 9 C py 218 -8.300446 8 C px
131 7.961026 5 C px 344 5.189217 16 H s
Vector 90 Occ=0.000000D+00 E= 3.075170D-01
MO Center= -8.8D-01, -5.4D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.236535 2 C s 72 19.267636 3 C s
246 -18.772783 9 C s 217 -18.627586 8 C s
131 18.058768 5 C px 74 17.911210 3 C py
73 12.151236 3 C px 160 12.071817 6 C px
276 11.740250 10 C px 161 9.897671 6 C py
Vector 91 Occ=0.000000D+00 E= 3.179854D-01
MO Center= 1.1D-01, -9.9D-02, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.722057 2 C s 188 19.597276 7 C s
246 -16.879442 9 C s 190 -14.732802 7 C py
130 -14.034614 5 C s 248 -11.165300 9 C py
74 9.884903 3 C py 73 8.843485 3 C px
217 -8.798057 8 C s 218 7.597377 8 C px
Vector 92 Occ=0.000000D+00 E= 3.285751D-01
MO Center= -5.1D-01, 2.1D-01, -2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.521837 5 C s 246 -19.027326 9 C s
72 16.860544 3 C s 74 -15.096386 3 C py
43 -13.716663 2 C s 189 10.697162 7 C px
219 -10.134407 8 C py 161 8.908753 6 C py
217 8.091398 8 C s 132 7.564452 5 C py
Vector 93 Occ=0.000000D+00 E= 3.367033D-01
MO Center= 3.2D-01, 6.3D-01, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.481744 8 C s 248 -23.447643 9 C py
188 21.948212 7 C s 275 -17.912539 10 C s
132 -15.593295 5 C py 276 -15.178226 10 C px
74 13.673803 3 C py 72 -13.154316 3 C s
277 13.209188 10 C py 246 -13.013645 9 C s
Vector 94 Occ=0.000000D+00 E= 3.398794D-01
MO Center= 6.4D-02, -1.4D-01, -2.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.870052 8 C s 218 -14.399628 8 C px
246 13.560165 9 C s 159 -12.918404 6 C s
72 -12.143357 3 C s 190 11.793896 7 C py
277 -11.454238 10 C py 161 -10.813133 6 C py
276 -9.788542 10 C px 188 -8.798544 7 C s
Vector 95 Occ=0.000000D+00 E= 3.477502D-01
MO Center= -1.4D-01, -1.2D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.721853 2 C s 217 -21.037767 8 C s
130 -19.800666 5 C s 74 19.136585 3 C py
73 16.436656 3 C px 161 10.191180 6 C py
276 8.226307 10 C px 132 -7.622300 5 C py
248 7.561592 9 C py 190 -6.434805 7 C py
Vector 96 Occ=0.000000D+00 E= 3.608576D-01
MO Center= -8.6D-01, -3.5D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.479893 8 C s 72 -26.616793 3 C s
275 -16.934712 10 C s 160 -16.211021 6 C px
276 -15.224952 10 C px 161 -10.346796 6 C py
248 -10.391500 9 C py 190 10.330587 7 C py
218 -10.024509 8 C px 188 9.269724 7 C s
Vector 97 Occ=0.000000D+00 E= 3.685964D-01
MO Center= -1.9D-01, -4.1D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -11.737398 9 C s 72 10.702834 3 C s
217 -9.097956 8 C s 43 -8.036138 2 C s
276 6.646034 10 C px 160 5.736472 6 C px
190 -5.734646 7 C py 130 5.421382 5 C s
277 -4.960605 10 C py 364 -4.924198 18 H s
Vector 98 Occ=0.000000D+00 E= 3.807648D-01
MO Center= -9.6D-01, 5.4D-01, -6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.453385 8 C s 43 20.610475 2 C s
159 -17.893039 6 C s 73 15.453742 3 C px
131 14.945784 5 C px 74 14.506933 3 C py
275 -11.831236 10 C s 246 -10.694235 9 C s
190 7.674303 7 C py 45 7.099980 2 C py
Vector 99 Occ=0.000000D+00 E= 3.958961D-01
MO Center= -2.3D+00, -1.4D+00, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.738941 2 C s 130 -19.312415 5 C s
74 14.591337 3 C py 73 12.913818 3 C px
14 -12.593774 1 O s 131 9.830824 5 C px
304 -9.577295 12 H s 364 8.160713 18 H s
217 -7.376405 8 C s 188 7.122185 7 C s
Vector 100 Occ=0.000000D+00 E= 4.105037D-01
MO Center= 1.5D+00, 3.3D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 28.265580 5 C px 246 -27.434368 9 C s
130 25.735077 5 C s 72 21.701574 3 C s
217 16.925836 8 C s 161 14.846622 6 C py
159 -13.395789 6 C s 43 12.266908 2 C s
275 -11.996580 10 C s 188 -10.018907 7 C s
Vector 101 Occ=0.000000D+00 E= 4.330683D-01
MO Center= 7.7D-01, 2.4D-01, -7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.572119 2 C s 246 -7.430263 9 C s
271 7.101442 10 C s 188 6.394843 7 C s
155 -5.468135 6 C s 132 5.221311 5 C py
184 -4.516542 7 C s 44 4.353313 2 C px
101 3.942496 4 O s 275 -3.951502 10 C s
Vector 102 Occ=0.000000D+00 E= 4.382452D-01
MO Center= 1.8D+00, 4.3D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.003791 2 C s 217 -10.367445 8 C s
276 8.965420 10 C px 72 8.483721 3 C s
74 7.259723 3 C py 73 6.990336 3 C px
131 6.982328 5 C px 160 6.467463 6 C px
242 -5.458593 9 C s 218 5.358640 8 C px
Vector 103 Occ=0.000000D+00 E= 4.442058D-01
MO Center= 9.2D-01, 4.9D-01, -7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.898619 2 C s 217 -6.904214 8 C s
364 6.796068 18 H s 74 6.375141 3 C py
130 -5.569102 5 C s 304 -4.013391 12 H s
126 3.696353 5 C s 161 3.712602 6 C py
242 3.656016 9 C s 247 3.653864 9 C px
Vector 104 Occ=0.000000D+00 E= 4.526129D-01
MO Center= 7.9D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.600729 5 C px 39 6.010374 2 C s
217 5.596460 8 C s 14 -4.260179 1 O s
43 3.879068 2 C s 73 -3.801534 3 C px
132 3.745058 5 C py 155 -3.600413 6 C s
184 -2.814209 7 C s 190 2.804664 7 C py
Vector 105 Occ=0.000000D+00 E= 4.579420D-01
MO Center= -5.4D-01, -2.5D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.168626 7 C s 246 -10.724741 9 C s
217 -9.203568 8 C s 39 -8.110817 2 C s
159 6.933763 6 C s 219 -6.628334 8 C py
189 6.265607 7 C px 190 -6.203958 7 C py
43 -5.457286 2 C s 218 4.307245 8 C px
Vector 106 Occ=0.000000D+00 E= 4.691009D-01
MO Center= -7.6D-01, -7.5D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.032349 8 C s 43 -9.651039 2 C s
130 9.244845 5 C s 74 -7.587252 3 C py
68 -6.920304 3 C s 73 -5.928885 3 C px
304 -5.646327 12 H s 45 -5.080034 2 C py
39 4.438598 2 C s 218 -3.978088 8 C px
Vector 107 Occ=0.000000D+00 E= 4.837654D-01
MO Center= 1.3D-01, 2.8D-01, 8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.195138 2 C s 130 -27.615800 5 C s
72 -16.148783 3 C s 74 13.233727 3 C py
188 13.156271 7 C s 68 7.309541 3 C s
73 6.896513 3 C px 218 6.740909 8 C px
189 -6.209342 7 C px 246 6.155108 9 C s
Vector 108 Occ=0.000000D+00 E= 4.900188D-01
MO Center= 1.1D+00, -2.2D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.433804 5 C s 72 16.426984 3 C s
246 -15.977258 9 C s 131 14.647149 5 C px
277 -9.381205 10 C py 364 -9.217561 18 H s
217 7.804741 8 C s 161 7.757839 6 C py
271 -6.913707 10 C s 188 -6.865440 7 C s
Vector 109 Occ=0.000000D+00 E= 4.970032D-01
MO Center= 9.3D-01, 4.1D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.057562 7 C s 217 10.671289 8 C s
72 -8.269803 3 C s 275 -8.163680 10 C s
155 8.102352 6 C s 131 -7.748613 5 C px
132 -7.420763 5 C py 276 -6.389971 10 C px
130 -6.303345 5 C s 248 -5.907382 9 C py
Vector 110 Occ=0.000000D+00 E= 5.089169D-01
MO Center= 5.3D-01, 4.0D-03, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.126759 8 C s 130 10.561852 5 C s
43 -10.445761 2 C s 275 -10.218842 10 C s
74 -9.791799 3 C py 159 -7.737451 6 C s
68 -7.468939 3 C s 188 -7.442633 7 C s
39 7.367382 2 C s 160 -7.029457 6 C px
Vector 111 Occ=0.000000D+00 E= 5.124496D-01
MO Center= 6.8D-01, 1.2D-03, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.990450 7 C s 43 15.087600 2 C s
130 -14.278369 5 C s 72 -8.662926 3 C s
248 -7.164536 9 C py 277 5.966458 10 C py
213 5.773803 8 C s 74 5.521668 3 C py
219 -5.100650 8 C py 39 4.846891 2 C s
Vector 112 Occ=0.000000D+00 E= 5.169343D-01
MO Center= 2.2D+00, 1.9D-01, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.515588 3 C s 246 -3.334765 9 C s
217 -2.717642 8 C s 131 2.516096 5 C px
39 -2.232315 2 C s 364 -2.042449 18 H s
130 2.009616 5 C s 160 1.968211 6 C px
73 1.892358 3 C px 161 1.896247 6 C py
Vector 113 Occ=0.000000D+00 E= 5.194711D-01
MO Center= 1.9D-01, 1.2D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.668811 8 C s 72 -8.485190 3 C s
275 -6.491107 10 C s 68 -6.436482 3 C s
190 5.920164 7 C py 161 -5.779653 6 C py
246 5.804353 9 C s 248 -5.710891 9 C py
159 -4.783085 6 C s 39 4.666324 2 C s
Vector 114 Occ=0.000000D+00 E= 5.382231D-01
MO Center= 5.4D-01, 2.4D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.535992 9 C s 72 7.464744 3 C s
131 5.464203 5 C px 130 5.050451 5 C s
217 -4.528607 8 C s 161 4.151735 6 C py
68 3.895543 3 C s 189 3.598071 7 C px
73 3.567568 3 C px 276 3.331362 10 C px
Vector 115 Occ=0.000000D+00 E= 5.467837D-01
MO Center= -9.9D-01, -9.0D-01, 3.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.606127 2 C s 131 13.421059 5 C px
74 11.396673 3 C py 73 9.641571 3 C px
246 -9.406634 9 C s 72 9.093315 3 C s
159 -7.839442 6 C s 39 6.184462 2 C s
161 4.740819 6 C py 276 4.351205 10 C px
Vector 116 Occ=0.000000D+00 E= 5.626796D-01
MO Center= 7.1D-01, 3.0D-01, 6.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.017649 8 C s 72 -4.797506 3 C s
39 -3.690084 2 C s 304 3.389920 12 H s
75 -2.627393 3 C pz 275 -2.547825 10 C s
68 2.415922 3 C s 248 -2.400697 9 C py
188 2.374131 7 C s 46 2.192929 2 C pz
Vector 117 Occ=0.000000D+00 E= 5.696419D-01
MO Center= -7.8D-01, -6.7D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.323862 8 C s 39 -11.510798 2 C s
246 10.536567 9 C s 72 -7.922895 3 C s
188 -7.553073 7 C s 159 -7.281273 6 C s
189 -6.305957 7 C px 190 6.255235 7 C py
126 -5.955138 5 C s 271 5.623678 10 C s
Vector 118 Occ=0.000000D+00 E= 5.788457D-01
MO Center= -9.8D-01, -6.9D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.721819 3 C s 246 -10.547132 9 C s
68 -8.156469 3 C s 217 -7.917703 8 C s
130 7.866817 5 C s 155 7.293643 6 C s
184 -6.961797 7 C s 161 6.384168 6 C py
189 5.445688 7 C px 160 4.476521 6 C px
Vector 119 Occ=0.000000D+00 E= 5.881128D-01
MO Center= -1.4D-01, -2.5D-02, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.679475 2 C s 74 9.726239 3 C py
39 8.370134 2 C s 73 7.628276 3 C px
130 -7.270651 5 C s 68 -5.556576 3 C s
159 -5.155739 6 C s 160 4.257070 6 C px
217 -3.770307 8 C s 131 3.662885 5 C px
Vector 120 Occ=0.000000D+00 E= 5.947767D-01
MO Center= 7.0D-01, 1.2D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.787231 2 C s 217 -16.897724 8 C s
73 10.475963 3 C px 74 10.096236 3 C py
39 8.958989 2 C s 130 -7.652376 5 C s
72 6.845791 3 C s 131 6.803396 5 C px
160 6.597646 6 C px 276 6.083862 10 C px
Vector 121 Occ=0.000000D+00 E= 6.022734D-01
MO Center= 5.5D-01, -2.6D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.266536 9 C s 242 -9.787666 9 C s
213 9.184046 8 C s 72 -8.476891 3 C s
219 7.214053 8 C py 68 6.851970 3 C s
271 6.582492 10 C s 130 -5.902369 5 C s
161 -5.703711 6 C py 275 5.432692 10 C s
Vector 122 Occ=0.000000D+00 E= 6.085432D-01
MO Center= 1.4D+00, 3.3D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.378606 8 C s 213 -10.329156 8 C s
72 -9.076276 3 C s 242 8.305372 9 C s
246 7.445735 9 C s 184 7.408668 7 C s
276 -7.112087 10 C px 189 -6.590191 7 C px
159 -6.350499 6 C s 275 -5.831211 10 C s
Vector 123 Occ=0.000000D+00 E= 6.152254D-01
MO Center= 6.2D-01, 8.1D-02, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.105421 8 C s 130 16.169773 5 C s
188 -15.495678 7 C s 159 -12.431057 6 C s
131 11.693387 5 C px 242 10.281847 9 C s
68 9.872001 3 C s 275 -8.056525 10 C s
248 -6.901107 9 C py 189 -6.500961 7 C px
Vector 124 Occ=0.000000D+00 E= 6.207198D-01
MO Center= 9.1D-01, 5.7D-02, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 28.457169 9 C s 130 -14.310127 5 C s
219 14.027305 8 C py 72 -13.312395 3 C s
275 11.675956 10 C s 131 -10.050902 5 C px
189 -9.541688 7 C px 217 -9.114969 8 C s
188 -8.723669 7 C s 248 7.813225 9 C py
Vector 125 Occ=0.000000D+00 E= 6.317384D-01
MO Center= 1.4D+00, 1.7D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.446655 8 C s 159 -14.846734 6 C s
275 -11.829019 10 C s 188 -10.514604 7 C s
184 9.881356 7 C s 43 8.481382 2 C s
131 8.271184 5 C px 213 -7.721543 8 C s
130 7.407064 5 C s 271 7.122667 10 C s
Vector 126 Occ=0.000000D+00 E= 6.361843D-01
MO Center= 1.2D+00, 3.2D-01, -1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.117088 6 C s 43 20.347132 2 C s
188 -19.762405 7 C s 217 18.906306 8 C s
131 15.106721 5 C px 213 -12.584265 8 C s
130 11.946099 5 C s 73 11.278050 3 C px
74 11.023671 3 C py 72 10.161024 3 C s
Vector 127 Occ=0.000000D+00 E= 6.373870D-01
MO Center= 4.0D-01, -1.2D-01, -5.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.847620 7 C s 217 19.288331 8 C s
72 -18.891519 3 C s 275 -13.784411 10 C s
130 -12.425572 5 C s 219 -11.692925 8 C py
247 -11.428879 9 C px 248 -11.397556 9 C py
160 -10.409451 6 C px 277 8.706470 10 C py
Vector 128 Occ=0.000000D+00 E= 6.484870D-01
MO Center= 8.8D-01, 3.2D-01, 2.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.865110 7 C s 131 -6.726055 5 C px
130 -6.680043 5 C s 72 -5.309054 3 C s
155 4.362796 6 C s 132 -3.424400 5 C py
133 3.375356 5 C pz 159 3.297623 6 C s
247 -3.138738 9 C px 213 -3.068622 8 C s
Vector 129 Occ=0.000000D+00 E= 6.556927D-01
MO Center= 1.2D+00, -1.8D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.063815 8 C s 130 17.961760 5 C s
43 -11.281176 2 C s 188 -10.966431 7 C s
277 -10.993458 10 C py 213 -9.395854 8 C s
218 -9.300402 8 C px 159 -8.810269 6 C s
126 -8.638055 5 C s 68 8.310090 3 C s
Vector 130 Occ=0.000000D+00 E= 6.666610D-01
MO Center= 6.6D-01, -1.9D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.942249 8 C s 130 15.260778 5 C s
131 14.055119 5 C px 275 -13.211126 10 C s
159 -12.387893 6 C s 242 10.666711 9 C s
246 -10.389435 9 C s 248 -9.989167 9 C py
218 -8.895707 8 C px 155 -8.715217 6 C s
Vector 131 Occ=0.000000D+00 E= 6.694180D-01
MO Center= 1.5D+00, 1.5D+00, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.587643 8 C s 130 42.683725 5 C s
188 -25.644474 7 C s 131 24.791899 5 C px
159 -22.221885 6 C s 218 -19.318272 8 C px
246 -19.318710 9 C s 275 -19.195054 10 C s
72 16.974306 3 C s 190 14.142263 7 C py
Vector 132 Occ=0.000000D+00 E= 6.703036D-01
MO Center= 1.4D+00, 5.4D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.803954 2 C s 190 7.916813 7 C py
246 7.688921 9 C s 213 6.895941 8 C s
155 -6.617683 6 C s 161 -6.340462 6 C py
184 6.244116 7 C s 132 5.357499 5 C py
188 -5.144569 7 C s 248 5.068909 9 C py
Vector 133 Occ=0.000000D+00 E= 6.744783D-01
MO Center= 1.4D+00, 8.0D-01, -4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.674289 9 C s 248 16.428114 9 C py
161 -14.653043 6 C py 190 13.543484 7 C py
275 12.166996 10 C s 188 -11.220951 7 C s
131 -9.437150 5 C px 219 8.783644 8 C py
217 -8.431983 8 C s 132 7.974997 5 C py
Vector 134 Occ=0.000000D+00 E= 6.876735D-01
MO Center= 5.0D-01, 1.1D-01, -5.3D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.688548 2 C s 246 8.783990 9 C s
72 -7.163809 3 C s 217 6.017700 8 C s
159 -5.785642 6 C s 190 5.598315 7 C py
130 -5.290815 5 C s 161 -4.946076 6 C py
188 -4.927147 7 C s 189 -4.607340 7 C px
Vector 135 Occ=0.000000D+00 E= 6.959695D-01
MO Center= -1.1D+00, -7.3D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.834165 2 C s 72 -10.928259 3 C s
43 -9.657466 2 C s 68 -9.385835 3 C s
271 -9.019093 10 C s 246 8.366406 9 C s
131 -7.671174 5 C px 130 -6.966125 5 C s
188 6.114043 7 C s 276 -5.820060 10 C px
Vector 136 Occ=0.000000D+00 E= 7.029845D-01
MO Center= 4.7D-01, -5.0D-02, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.278072 2 C s 74 13.787143 3 C py
73 11.917234 3 C px 131 11.218247 5 C px
126 -11.014699 5 C s 217 -9.653018 8 C s
246 -7.476475 9 C s 161 7.292421 6 C py
130 -6.679962 5 C s 72 5.572681 3 C s
Vector 137 Occ=0.000000D+00 E= 7.108725D-01
MO Center= -2.1D-01, -1.0D-01, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.872423 3 C s 126 -11.360159 5 C s
246 10.615607 9 C s 188 -9.605494 7 C s
217 9.381228 8 C s 271 6.814906 10 C s
184 6.446883 7 C s 277 -5.677336 10 C py
213 -5.229275 8 C s 161 -5.125676 6 C py
Vector 138 Occ=0.000000D+00 E= 7.199751D-01
MO Center= 5.4D-01, 2.8D-01, 4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.155651 2 C s 246 -11.314430 9 C s
131 10.326590 5 C px 74 8.331710 3 C py
217 -6.522211 8 C s 73 6.439667 3 C px
161 6.471538 6 C py 72 5.953437 3 C s
188 4.840882 7 C s 242 4.733188 9 C s
Vector 139 Occ=0.000000D+00 E= 7.207371D-01
MO Center= 7.3D-01, 6.4D-01, -7.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.832908 9 C s 155 9.205624 6 C s
72 -7.338501 3 C s 39 -6.859540 2 C s
271 -6.604301 10 C s 184 -6.400580 7 C s
126 6.250326 5 C s 130 -5.899837 5 C s
185 4.972681 7 C px 131 -4.913084 5 C px
Vector 140 Occ=0.000000D+00 E= 7.557179D-01
MO Center= 8.6D-01, 3.5D-01, 1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -5.969433 9 C s 72 5.667074 3 C s
155 4.920834 6 C s 131 4.207361 5 C px
126 -3.757875 5 C s 130 3.465503 5 C s
213 3.411492 8 C s 39 -3.218860 2 C s
74 3.195890 3 C py 184 -3.207081 7 C s
Vector 141 Occ=0.000000D+00 E= 7.674832D-01
MO Center= 1.7D+00, 6.3D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.438167 10 C s 126 13.245370 5 C s
155 -12.902592 6 C s 184 12.664703 7 C s
242 12.107408 9 C s 213 -11.877809 8 C s
217 -8.291436 8 C s 190 -7.170861 7 C py
218 6.858751 8 C px 161 5.263133 6 C py
Vector 142 Occ=0.000000D+00 E= 7.807529D-01
MO Center= 3.7D-01, -4.3D-02, 5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.744355 5 C px 43 6.658865 2 C s
188 -5.974800 7 C s 72 5.933036 3 C s
68 -5.597410 3 C s 74 4.523765 3 C py
130 4.310287 5 C s 73 3.782570 3 C px
159 -3.667137 6 C s 242 3.570487 9 C s
Vector 143 Occ=0.000000D+00 E= 7.876464D-01
MO Center= 1.7D+00, 4.2D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -14.080822 9 C s 188 13.304967 7 C s
219 -8.451123 8 C py 215 8.366872 8 C py
185 -7.671880 7 C px 243 6.855375 9 C px
248 -5.794527 9 C py 272 5.773330 10 C px
275 -5.524620 10 C s 128 -4.980064 5 C py
Vector 144 Occ=0.000000D+00 E= 7.959845D-01
MO Center= 3.1D-01, 2.2D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.300737 2 C s 159 -4.898520 6 C s
69 4.827061 3 C px 130 -4.760635 5 C s
217 4.490628 8 C s 275 -3.772962 10 C s
72 -3.687183 3 C s 74 3.566112 3 C py
97 3.151110 4 O s 157 3.033102 6 C py
Vector 145 Occ=0.000000D+00 E= 8.199926D-01
MO Center= 2.7D-01, -1.2D-01, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.339505 5 C s 43 -8.787008 2 C s
72 8.193319 3 C s 126 7.835178 5 C s
246 -6.153813 9 C s 39 -4.733641 2 C s
74 -4.461657 3 C py 213 -4.002789 8 C s
188 -3.707207 7 C s 161 3.350969 6 C py
Vector 146 Occ=0.000000D+00 E= 8.500158D-01
MO Center= -3.2D-01, -5.4D-01, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 6.737902 10 C px 128 -6.122198 5 C py
39 -5.443598 2 C s 155 4.393029 6 C s
217 4.357683 8 C s 156 -4.166020 6 C px
242 -3.788412 9 C s 101 3.563158 4 O s
70 -3.193194 3 C py 244 2.975992 9 C py
Vector 147 Occ=0.000000D+00 E= 8.942869D-01
MO Center= -6.6D-01, -5.8D-01, 3.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.053717 2 C s 126 14.234056 5 C s
217 11.564963 8 C s 68 -10.730696 3 C s
43 -10.584640 2 C s 74 -7.448286 3 C py
155 -7.237758 6 C s 73 -7.098033 3 C px
72 -6.172287 3 C s 246 5.608187 9 C s
Vector 148 Occ=0.000000D+00 E= 9.055691D-01
MO Center= 4.8D-01, -2.4D-01, -4.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.380915 6 C s 128 5.339494 5 C py
217 4.754561 8 C s 157 4.243939 6 C py
271 4.133503 10 C s 68 -3.967952 3 C s
131 3.482572 5 C px 101 3.197328 4 O s
126 3.153373 5 C s 244 -3.167848 9 C py
Vector 149 Occ=0.000000D+00 E= 9.315398D-01
MO Center= -2.0D-01, -1.9D-01, 7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.885348 5 C s 128 -9.841956 5 C py
155 8.396199 6 C s 217 7.382285 8 C s
271 -7.266678 10 C s 69 -5.977435 3 C px
214 -5.410308 8 C px 184 -4.623128 7 C s
272 4.153783 10 C px 213 4.066452 8 C s
Vector 150 Occ=0.000000D+00 E= 9.328132D-01
MO Center= 9.1D-01, 1.4D-01, -2.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.015808 10 C s 155 -12.058883 6 C s
128 11.762183 5 C py 157 7.278249 6 C py
70 -6.135439 3 C py 273 5.616762 10 C py
244 -5.068516 9 C py 186 -4.855792 7 C py
242 -4.761783 9 C s 272 -4.751146 10 C px
Vector 151 Occ=0.000000D+00 E= 9.366379D-01
MO Center= -5.7D-01, -3.4D-01, 4.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.567841 2 C s 128 -2.953589 5 C py
217 -2.728387 8 C s 246 2.648844 9 C s
14 -2.516861 1 O s 131 -2.405736 5 C px
10 2.197552 1 O s 248 2.031085 9 C py
275 2.008901 10 C s 46 1.822576 2 C pz
Vector 152 Occ=0.000000D+00 E= 9.427417D-01
MO Center= 1.2D-01, 1.1D-01, 9.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.776707 3 C py 131 -4.663846 5 C px
188 4.586823 7 C s 128 -4.547816 5 C py
127 4.423301 5 C px 72 -4.394442 3 C s
186 -3.841786 7 C py 184 3.526383 7 C s
68 3.289825 3 C s 217 3.198207 8 C s
Vector 153 Occ=0.000000D+00 E= 9.755513D-01
MO Center= 3.6D-01, -2.3D-01, 4.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.349942 9 C py 246 4.215493 9 C s
272 -3.806397 10 C px 242 3.583198 9 C s
156 3.406444 6 C px 188 -3.407438 7 C s
190 3.204130 7 C py 132 3.143339 5 C py
217 -2.893903 8 C s 275 2.814947 10 C s
Vector 154 Occ=0.000000D+00 E= 9.974817D-01
MO Center= 5.1D-01, 1.7D-01, 3.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.015356 2 C s 43 7.305558 2 C s
68 -6.203903 3 C s 131 5.347779 5 C px
271 -5.319083 10 C s 72 5.137492 3 C s
246 -5.008974 9 C s 213 -3.946334 8 C s
217 -3.853436 8 C s 70 3.519565 3 C py
Vector 155 Occ=0.000000D+00 E= 1.011272D+00
MO Center= 2.4D-02, -1.9D-01, 6.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.320841 3 C s 130 12.847256 5 C s
246 -12.536101 9 C s 131 9.919300 5 C px
188 -9.536374 7 C s 68 -8.171331 3 C s
276 7.412210 10 C px 217 -5.956530 8 C s
160 5.774531 6 C px 161 5.761564 6 C py
Vector 156 Occ=0.000000D+00 E= 1.016729D+00
MO Center= 7.3D-01, 1.8D-01, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.576528 9 C s 271 -5.180016 10 C s
213 -4.329742 8 C s 43 3.814545 2 C s
68 -3.807552 3 C s 69 3.779450 3 C px
39 3.688307 2 C s 273 -3.125779 10 C py
214 2.958910 8 C px 244 2.896068 9 C py
Vector 157 Occ=0.000000D+00 E= 1.033582D+00
MO Center= -8.2D-02, -5.0D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.580315 2 C s 130 -10.536798 5 C s
43 10.304313 2 C s 213 -7.055874 8 C s
72 -6.786163 3 C s 68 -6.092713 3 C s
271 -5.733508 10 C s 242 5.679126 9 C s
188 5.586484 7 C s 246 5.003271 9 C s
Vector 158 Occ=0.000000D+00 E= 1.040818D+00
MO Center= 1.5D+00, 7.1D-01, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.297030 3 C s 130 5.155964 5 C s
246 -5.130664 9 C s 126 -4.546883 5 C s
155 4.442086 6 C s 131 4.040343 5 C px
128 -3.728886 5 C py 70 3.644050 3 C py
39 3.439079 2 C s 184 -3.432316 7 C s
Vector 159 Occ=0.000000D+00 E= 1.049737D+00
MO Center= -1.3D-01, -1.1D-01, -6.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.746685 5 C px 69 6.013391 3 C px
39 5.602043 2 C s 43 5.320036 2 C s
131 4.146225 5 C px 10 -3.667288 1 O s
73 3.536177 3 C px 246 -3.206989 9 C s
188 -3.086221 7 C s 72 3.068812 3 C s
Vector 160 Occ=0.000000D+00 E= 1.058164D+00
MO Center= 1.6D-01, 1.0D-01, -9.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.519067 5 C py 70 -7.857396 3 C py
271 7.880725 10 C s 155 -7.798612 6 C s
39 -7.014360 2 C s 72 -6.677030 3 C s
246 4.964137 9 C s 130 -4.744604 5 C s
157 3.893044 6 C py 97 3.816723 4 O s
Vector 161 Occ=0.000000D+00 E= 1.067981D+00
MO Center= -1.6D-01, -5.3D-03, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.718053 5 C s 43 -9.463273 2 C s
68 -9.139819 3 C s 217 7.833099 8 C s
130 7.117565 5 C s 69 -6.687039 3 C px
155 -6.490176 6 C s 127 -5.934422 5 C px
213 -4.764305 8 C s 14 3.865229 1 O s
Vector 162 Occ=0.000000D+00 E= 1.095284D+00
MO Center= -3.0D-01, -2.7D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.467047 2 C s 131 9.740900 5 C px
68 7.647991 3 C s 246 -6.498616 9 C s
126 -6.131723 5 C s 155 -5.990026 6 C s
74 5.837323 3 C py 73 5.032662 3 C px
127 4.826245 5 C px 159 -4.793029 6 C s
Vector 163 Occ=0.000000D+00 E= 1.097622D+00
MO Center= 1.0D+00, 1.3D-01, -2.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.946847 6 C s 184 -5.552616 7 C s
271 -4.790810 10 C s 126 -4.628744 5 C s
128 -4.301579 5 C py 157 -3.929141 6 C py
39 3.115584 2 C s 130 -2.876158 5 C s
246 2.798997 9 C s 70 2.690691 3 C py
Vector 164 Occ=0.000000D+00 E= 1.108215D+00
MO Center= 4.1D-01, -9.1D-02, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -11.839406 10 C s 127 10.801441 5 C px
126 9.245941 5 C s 43 8.934971 2 C s
68 8.374980 3 C s 155 -7.739607 6 C s
213 -7.086925 8 C s 273 -6.184580 10 C py
242 5.053098 9 C s 69 4.959020 3 C px
Vector 165 Occ=0.000000D+00 E= 1.117480D+00
MO Center= -3.4D-01, 4.6D-01, 1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.848825 9 C s 271 -12.946558 10 C s
184 12.690580 7 C s 155 -12.397102 6 C s
213 -12.235389 8 C s 126 10.664670 5 C s
43 8.361632 2 C s 246 -7.988646 9 C s
74 7.146214 3 C py 273 -6.471323 10 C py
Vector 166 Occ=0.000000D+00 E= 1.122962D+00
MO Center= -8.9D-01, -5.1D-01, 1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.159720 5 C s 242 16.989466 9 C s
213 -15.895612 8 C s 184 15.261231 7 C s
271 -12.528592 10 C s 155 -12.233392 6 C s
217 -11.750188 8 C s 186 -7.603162 7 C py
214 7.458065 8 C px 244 7.143410 9 C py
Vector 167 Occ=0.000000D+00 E= 1.134297D+00
MO Center= -2.2D+00, -3.5D-01, -2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.836514 5 C s 184 10.940190 7 C s
155 -10.628128 6 C s 213 -8.404759 8 C s
271 -7.973552 10 C s 242 6.401831 9 C s
10 4.815958 1 O s 186 -4.811617 7 C py
101 4.499072 4 O s 214 4.168443 8 C px
Vector 168 Occ=0.000000D+00 E= 1.141606D+00
MO Center= -4.4D-01, 3.1D-01, -6.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.358058 10 C s 126 -6.599968 5 C s
127 -6.060079 5 C px 43 -5.978937 2 C s
273 5.318576 10 C py 217 -5.027375 8 C s
159 4.648082 6 C s 128 3.919993 5 C py
131 -3.918780 5 C px 74 -3.736734 3 C py
Vector 169 Occ=0.000000D+00 E= 1.144473D+00
MO Center= -1.2D-01, 4.3D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 18.330196 8 C s 155 18.091204 6 C s
271 17.375960 10 C s 43 -16.355165 2 C s
127 -16.287336 5 C px 242 -16.211478 9 C s
68 -15.665394 3 C s 184 -14.904690 7 C s
74 -10.271568 3 C py 126 -9.299130 5 C s
Vector 170 Occ=0.000000D+00 E= 1.157131D+00
MO Center= -8.9D-01, -4.8D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.759271 6 C s 242 -20.824064 9 C s
184 -19.738144 7 C s 126 -18.858175 5 C s
213 18.617625 8 C s 271 16.667308 10 C s
43 14.714673 2 C s 130 -11.720110 5 C s
186 8.696051 7 C py 214 -8.365528 8 C px
Vector 171 Occ=0.000000D+00 E= 1.160185D+00
MO Center= -3.8D-01, -1.6D-01, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.488616 10 C s 130 -9.686892 5 C s
188 9.192004 7 C s 131 -8.523979 5 C px
213 8.492843 8 C s 273 8.102744 10 C py
127 -8.017270 5 C px 242 -8.002951 9 C s
184 -7.740325 7 C s 72 -6.947432 3 C s
Vector 172 Occ=0.000000D+00 E= 1.171613D+00
MO Center= 6.4D-02, -4.0D-01, 9.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.270747 5 C s 155 -11.064732 6 C s
242 10.062292 9 C s 271 -8.599651 10 C s
184 5.651575 7 C s 157 4.906371 6 C py
246 4.667895 9 C s 364 4.550315 18 H s
243 -4.506783 9 C px 273 -4.481116 10 C py
Vector 173 Occ=0.000000D+00 E= 1.181901D+00
MO Center= -8.4D-02, -2.8D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -14.908884 10 C s 184 14.134172 7 C s
126 11.515650 5 C s 188 -8.199948 7 C s
213 -7.892935 8 C s 43 -6.286183 2 C s
275 6.219904 10 C s 217 -6.165126 8 C s
273 -5.829332 10 C py 186 -5.226755 7 C py
Vector 174 Occ=0.000000D+00 E= 1.197963D+00
MO Center= -4.2D-01, -2.9D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.196465 6 C s 184 -19.520915 7 C s
242 -18.163061 9 C s 213 17.930386 8 C s
271 16.419245 10 C s 126 -13.571015 5 C s
127 -10.164806 5 C px 130 -9.847056 5 C s
214 -8.030705 8 C px 186 7.891664 7 C py
Vector 175 Occ=0.000000D+00 E= 1.209896D+00
MO Center= -8.7D-01, -3.6D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.945956 2 C s 126 -6.713851 5 C s
184 5.751135 7 C s 43 5.565221 2 C s
70 4.862319 3 C py 68 4.576766 3 C s
271 -4.425916 10 C s 41 4.154863 2 C py
213 4.144060 8 C s 97 -3.961138 4 O s
Vector 176 Occ=0.000000D+00 E= 1.218975D+00
MO Center= 3.6D-01, -1.6D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.126098 8 C s 126 10.414306 5 C s
155 7.433326 6 C s 217 -6.381445 8 C s
185 5.263251 7 C px 43 5.013846 2 C s
130 -4.880758 5 C s 246 4.197888 9 C s
276 3.707534 10 C px 242 -3.662685 9 C s
Vector 177 Occ=0.000000D+00 E= 1.224436D+00
MO Center= 1.2D-01, 4.1D-02, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.491084 8 C s 271 9.247516 10 C s
72 -8.262764 3 C s 184 -8.031536 7 C s
242 -7.149575 9 C s 275 -6.829012 10 C s
243 5.810247 9 C px 39 5.659836 2 C s
156 5.394310 6 C px 157 5.410511 6 C py
Vector 178 Occ=0.000000D+00 E= 1.236999D+00
MO Center= 6.7D-01, 1.9D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.808808 8 C s 242 -10.352446 9 C s
184 -9.813807 7 C s 126 -9.224195 5 C s
43 7.368735 2 C s 271 5.993643 10 C s
214 -5.565568 8 C px 186 4.505858 7 C py
244 -4.509293 9 C py 131 3.833917 5 C px
Vector 179 Occ=0.000000D+00 E= 1.260551D+00
MO Center= -6.0D-01, -2.2D-01, 9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.318092 2 C s 184 -11.594398 7 C s
126 11.259960 5 C s 130 -10.399382 5 C s
68 -9.598704 3 C s 74 8.608362 3 C py
155 7.827596 6 C s 127 -7.366655 5 C px
73 6.840351 3 C px 69 -6.461685 3 C px
Vector 180 Occ=0.000000D+00 E= 1.274694D+00
MO Center= 6.9D-01, 1.1D-01, 1.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.525766 9 C s 217 11.361049 8 C s
246 10.060104 9 C s 72 -8.549327 3 C s
215 -6.980724 8 C py 189 -6.420487 7 C px
185 5.827746 7 C px 188 -5.797361 7 C s
271 5.667927 10 C s 159 -5.596364 6 C s
Vector 181 Occ=0.000000D+00 E= 1.282319D+00
MO Center= 1.4D-01, 2.1D-01, 1.1D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.982836 4 O s 68 -7.202336 3 C s
70 -5.485613 3 C py 217 -5.453914 8 C s
39 -5.047536 2 C s 126 -4.846042 5 C s
271 4.854346 10 C s 43 4.702025 2 C s
155 4.582977 6 C s 127 -3.869742 5 C px
Vector 182 Occ=0.000000D+00 E= 1.285647D+00
MO Center= -1.8D-02, -1.2D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.841456 5 C s 217 10.526876 8 C s
43 -7.736316 2 C s 213 -5.843793 8 C s
246 -5.723071 9 C s 74 -5.693344 3 C py
126 -5.541369 5 C s 69 5.291628 3 C px
127 5.095196 5 C px 70 -4.713203 3 C py
Vector 183 Occ=0.000000D+00 E= 1.299795D+00
MO Center= 1.1D-01, 3.0D-01, 5.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.307002 10 C s 43 9.933670 2 C s
68 -8.119090 3 C s 126 -7.881020 5 C s
127 -7.089181 5 C px 130 -6.604035 5 C s
273 6.568264 10 C py 272 -6.091731 10 C px
128 5.833616 5 C py 73 4.779572 3 C px
Vector 184 Occ=0.000000D+00 E= 1.309555D+00
MO Center= 3.3D-01, -2.8D-01, -6.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.730523 3 C s 217 -13.303245 8 C s
271 -10.682895 10 C s 127 7.913497 5 C px
155 -7.505088 6 C s 39 -6.580448 2 C s
213 6.538251 8 C s 275 6.232127 10 C s
159 5.926229 6 C s 72 4.246539 3 C s
Vector 185 Occ=0.000000D+00 E= 1.317605D+00
MO Center= 3.7D-01, 4.2D-03, -9.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.174016 6 C s 242 -4.984897 9 C s
271 4.105400 10 C s 126 -3.932097 5 C s
217 3.547887 8 C s 272 3.117145 10 C px
127 -3.083287 5 C px 72 -2.675752 3 C s
43 2.582288 2 C s 246 2.549801 9 C s
Vector 186 Occ=0.000000D+00 E= 1.331937D+00
MO Center= 1.2D+00, 2.5D-01, -7.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.488173 7 C s 155 -8.217597 6 C s
217 -8.160011 8 C s 242 -7.812684 9 C s
271 7.641312 10 C s 130 -7.392492 5 C s
131 -5.675555 5 C px 188 5.356661 7 C s
159 5.274512 6 C s 156 -4.700064 6 C px
Vector 187 Occ=0.000000D+00 E= 1.339293D+00
MO Center= 1.6D+00, 6.6D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.893001 3 C s 155 -12.622973 6 C s
246 -12.498410 9 C s 131 12.393558 5 C px
130 9.424990 5 C s 185 -7.931358 7 C px
43 7.817822 2 C s 184 7.534154 7 C s
156 -7.120054 6 C px 161 6.931228 6 C py
Vector 188 Occ=0.000000D+00 E= 1.348407D+00
MO Center= 1.3D+00, 4.7D-01, -7.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.922492 9 C s 184 -8.778454 7 C s
215 7.543962 8 C py 246 -6.634383 9 C s
43 -6.231818 2 C s 188 6.230476 7 C s
244 5.962130 9 C py 219 -5.205719 8 C py
39 -4.581413 2 C s 213 -4.400775 8 C s
Vector 189 Occ=0.000000D+00 E= 1.349664D+00
MO Center= 2.3D-01, -2.6D-01, 1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.258079 8 C s 246 8.345202 9 C s
72 -6.944285 3 C s 242 -6.171080 9 C s
68 5.498344 3 C s 43 -5.308166 2 C s
155 -5.003968 6 C s 73 -4.412027 3 C px
244 -4.349777 9 C py 74 -4.163046 3 C py
Vector 190 Occ=0.000000D+00 E= 1.369188D+00
MO Center= 1.2D+00, -5.0D-02, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.223912 10 C s 242 -8.066402 9 C s
155 -5.855378 6 C s 184 5.298038 7 C s
243 4.833125 9 C px 248 -3.604917 9 C py
272 3.594589 10 C px 217 3.251876 8 C s
273 3.164255 10 C py 277 3.072301 10 C py
Vector 191 Occ=0.000000D+00 E= 1.377772D+00
MO Center= 1.0D+00, 2.3D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.835256 5 C s 188 -7.437505 7 C s
217 -6.697458 8 C s 248 6.138273 9 C py
246 4.974205 9 C s 275 4.902125 10 C s
271 -4.694377 10 C s 215 -4.425482 8 C py
213 -4.387138 8 C s 68 -4.303057 3 C s
Vector 192 Occ=0.000000D+00 E= 1.384475D+00
MO Center= 9.9D-01, 2.8D-01, 1.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.962571 10 C px 243 9.510416 9 C px
242 -9.432260 9 C s 271 8.719620 10 C s
185 -8.595023 7 C px 128 -7.677013 5 C py
215 7.653768 8 C py 246 -6.504717 9 C s
156 -6.157865 6 C px 126 6.049414 5 C s
Vector 193 Occ=0.000000D+00 E= 1.389094D+00
MO Center= 3.5D-01, 2.2D-01, 4.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.693700 5 C s 184 -5.670006 7 C s
43 5.479299 2 C s 188 -4.966370 7 C s
242 4.276585 9 C s 155 4.198743 6 C s
74 4.119448 3 C py 272 -3.432967 10 C px
127 -3.359984 5 C px 219 3.219321 8 C py
Vector 194 Occ=0.000000D+00 E= 1.393816D+00
MO Center= 8.8D-01, 2.5D-01, -1.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.992812 6 C s 271 -9.495020 10 C s
126 -8.594356 5 C s 128 -7.706176 5 C py
246 -6.810210 9 C s 184 6.659643 7 C s
213 -6.302910 8 C s 157 -5.542299 6 C py
247 -5.252864 9 C px 219 -4.868825 8 C py
Vector 195 Occ=0.000000D+00 E= 1.405228D+00
MO Center= 4.2D-01, 1.5D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.322287 8 C s 184 11.172227 7 C s
188 -10.017553 7 C s 242 10.060010 9 C s
68 7.689145 3 C s 219 6.410196 8 C py
126 -6.072148 5 C s 246 5.929471 9 C s
189 -5.194757 7 C px 217 5.154364 8 C s
Vector 196 Occ=0.000000D+00 E= 1.422082D+00
MO Center= 6.4D-01, 3.5D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.832183 8 C s 155 15.442291 6 C s
184 -11.781586 7 C s 242 -9.626087 9 C s
126 -8.459056 5 C s 246 6.899757 9 C s
72 -6.117108 3 C s 130 -6.125790 5 C s
186 6.115943 7 C py 161 -5.528061 6 C py
Vector 197 Occ=0.000000D+00 E= 1.423841D+00
MO Center= -8.2D-01, -6.3D-01, 2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.070665 5 C py 157 7.468028 6 C py
68 -6.502326 3 C s 156 6.438039 6 C px
185 6.418910 7 C px 39 -6.364786 2 C s
272 -6.182242 10 C px 271 5.522657 10 C s
215 -5.317556 8 C py 188 -4.986891 7 C s
Vector 198 Occ=0.000000D+00 E= 1.450410D+00
MO Center= 2.5D-01, 1.5D-01, -6.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.166747 5 C s 184 14.767499 7 C s
155 -14.165189 6 C s 242 10.851204 9 C s
271 -9.306929 10 C s 157 8.582355 6 C py
128 8.165093 5 C py 213 -7.195209 8 C s
43 -7.094316 2 C s 272 -5.577942 10 C px
Vector 199 Occ=0.000000D+00 E= 1.456195D+00
MO Center= -7.6D-01, -1.0D+00, -3.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.738207 10 C s 39 -7.233498 2 C s
43 -6.107419 2 C s 242 -6.103191 9 C s
128 5.715514 5 C py 213 4.929622 8 C s
131 -4.728091 5 C px 217 -4.673319 8 C s
246 4.169549 9 C s 156 3.917028 6 C px
Vector 200 Occ=0.000000D+00 E= 1.475551D+00
MO Center= -8.7D-01, -6.2D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.851245 5 C s 271 -13.530659 10 C s
242 11.099918 9 C s 184 10.074820 7 C s
155 -8.359322 6 C s 43 7.737894 2 C s
217 -7.226320 8 C s 68 -5.984592 3 C s
213 -5.575076 8 C s 273 -5.439737 10 C py
Vector 201 Occ=0.000000D+00 E= 1.496379D+00
MO Center= -7.0D-02, -5.1D-01, 5.6D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.597043 5 C s 68 -11.117932 3 C s
155 -10.875315 6 C s 271 -8.304546 10 C s
39 6.344804 2 C s 273 -5.461766 10 C py
272 5.221695 10 C px 127 4.715522 5 C px
128 -4.716719 5 C py 184 4.170224 7 C s
Vector 202 Occ=0.000000D+00 E= 1.510849D+00
MO Center= -1.2D-01, -2.6D-01, 4.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.079743 10 C s 130 13.724863 5 C s
126 -11.963243 5 C s 217 11.683544 8 C s
155 9.222565 6 C s 246 -8.552649 9 C s
131 7.496124 5 C px 72 7.285576 3 C s
242 -6.987201 9 C s 213 6.649132 8 C s
Vector 203 Occ=0.000000D+00 E= 1.533198D+00
MO Center= 2.4D+00, 5.3D-01, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.648272 8 C s 130 23.890593 5 C s
159 -17.686354 6 C s 275 -15.969938 10 C s
131 15.242870 5 C px 213 -14.307560 8 C s
188 -13.640171 7 C s 246 -12.292007 9 C s
218 -12.095183 8 C px 242 11.900190 9 C s
Vector 204 Occ=0.000000D+00 E= 1.535689D+00
MO Center= 6.7D-01, -5.3D-01, 5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.077064 5 C s 271 -19.084370 10 C s
155 -18.264473 6 C s 242 17.714250 9 C s
213 -14.870097 8 C s 184 12.741984 7 C s
68 -11.374539 3 C s 72 -7.062939 3 C s
39 6.491392 2 C s 188 5.851017 7 C s
Vector 205 Occ=0.000000D+00 E= 1.547906D+00
MO Center= 2.9D-01, -1.3D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.949086 2 C s 246 -12.100153 9 C s
184 -9.571549 7 C s 155 9.292969 6 C s
131 8.703860 5 C px 161 8.251160 6 C py
248 -7.821614 9 C py 190 -7.522380 7 C py
74 7.321945 3 C py 188 6.974577 7 C s
Vector 206 Occ=0.000000D+00 E= 1.561631D+00
MO Center= 2.2D-01, -1.3D-01, 4.0D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -14.572230 6 C s 271 14.337409 10 C s
128 13.375383 5 C py 188 -13.098548 7 C s
39 10.040486 2 C s 184 9.441483 7 C s
190 9.445408 7 C py 217 8.172180 8 C s
132 7.861626 5 C py 246 7.726459 9 C s
Vector 207 Occ=0.000000D+00 E= 1.578119D+00
MO Center= -1.4D-01, -7.4D-02, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.968569 2 C s 130 -7.993157 5 C s
217 -5.552001 8 C s 39 -5.395857 2 C s
68 3.774113 3 C s 35 3.444170 2 C s
73 3.351059 3 C px 58 3.018790 2 C dzz
72 -2.785372 3 C s 188 2.731807 7 C s
Vector 208 Occ=0.000000D+00 E= 1.592709D+00
MO Center= -7.0D-01, 2.0D-01, 8.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.661885 5 C s 97 -5.775813 4 O s
271 -5.687767 10 C s 70 5.580891 3 C py
217 5.573114 8 C s 246 -5.586745 9 C s
39 4.762402 2 C s 155 4.290597 6 C s
127 4.205731 5 C px 72 3.565560 3 C s
Vector 209 Occ=0.000000D+00 E= 1.611644D+00
MO Center= 6.8D-01, 3.5D-01, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.815696 5 C s 39 4.221144 2 C s
217 3.978484 8 C s 68 -3.098119 3 C s
144 -2.755819 5 C dyz 131 2.452147 5 C px
287 2.407895 10 C dxz 126 2.371540 5 C s
246 -2.363966 9 C s 43 -2.275340 2 C s
Vector 210 Occ=0.000000D+00 E= 1.629603D+00
MO Center= -6.9D-01, 3.9D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.045134 5 C s 39 -8.679407 2 C s
155 -5.426993 6 C s 184 4.465461 7 C s
128 4.339789 5 C py 43 -4.105774 2 C s
157 3.867011 6 C py 68 -3.563632 3 C s
70 -3.332062 3 C py 69 -3.286015 3 C px
Vector 211 Occ=0.000000D+00 E= 1.683331D+00
MO Center= 1.2D+00, 3.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.590019 5 C s 126 9.874323 5 C s
43 -9.199090 2 C s 188 -6.709072 7 C s
213 -6.470415 8 C s 218 -5.770910 8 C px
72 5.736013 3 C s 68 -5.678915 3 C s
242 5.618275 9 C s 271 -4.971872 10 C s
Vector 212 Occ=0.000000D+00 E= 1.727892D+00
MO Center= 3.8D-01, -2.6D-01, -4.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.120050 10 C s 39 -7.359118 2 C s
242 -6.307500 9 C s 127 -5.913351 5 C px
126 -4.148674 5 C s 273 4.047682 10 C py
155 3.571078 6 C s 70 -3.053910 3 C py
43 -3.033400 2 C s 69 -2.964007 3 C px
Vector 213 Occ=0.000000D+00 E= 1.749143D+00
MO Center= 1.2D+00, 3.0D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.020213 10 C s 39 -5.074726 2 C s
188 -3.452606 7 C s 127 -3.415262 5 C px
246 3.029998 9 C s 277 -2.976134 10 C py
244 -2.537523 9 C py 156 2.496011 6 C px
219 2.490468 8 C py 322 2.424690 14 H s
Vector 214 Occ=0.000000D+00 E= 1.803699D+00
MO Center= -1.6D+00, -3.1D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.137851 2 C s 126 2.830113 5 C s
271 -2.399529 10 C s 39 -2.267949 2 C s
142 -2.241381 5 C dxz 130 -2.226172 5 C s
69 -1.941884 3 C px 57 -1.931004 2 C dyz
243 -1.604363 9 C px 84 -1.524279 3 C dxz
Vector 215 Occ=0.000000D+00 E= 1.865490D+00
MO Center= -4.7D-01, 3.1D-01, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.224253 5 C py 39 5.070013 2 C s
69 4.721238 3 C px 155 -4.697387 6 C s
43 4.292412 2 C s 184 4.209372 7 C s
246 -3.567925 9 C s 126 -3.227052 5 C s
127 3.242376 5 C px 272 -3.226095 10 C px
Vector 216 Occ=0.000000D+00 E= 1.878517D+00
MO Center= -3.0D-01, -4.0D-02, -6.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.251458 7 C dxy 43 3.165521 2 C s
185 3.044728 7 C px 228 -3.008710 8 C dxy
131 2.904236 5 C px 246 -2.909654 9 C s
215 -2.757431 8 C py 83 -2.502660 3 C dxy
128 2.365257 5 C py 242 -2.191259 9 C s
Vector 217 Occ=0.000000D+00 E= 1.920493D+00
MO Center= -7.1D-01, -4.8D-02, 2.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.518127 2 C s 155 -5.448723 6 C s
184 4.095871 7 C s 185 -3.786666 7 C px
74 3.762019 3 C py 170 -3.752761 6 C dxy
39 3.550587 2 C s 199 -3.243833 7 C dxy
156 -3.154989 6 C px 217 -2.894678 8 C s
Vector 218 Occ=0.000000D+00 E= 1.978434D+00
MO Center= 2.3D+00, 5.4D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.329324 8 C s 217 6.412571 8 C s
242 -4.592736 9 C s 257 -3.629110 9 C dxy
228 -3.557012 8 C dxy 230 3.536373 8 C dyy
244 -3.310614 9 C py 72 -3.139566 3 C s
275 -2.818836 10 C s 184 -2.530737 7 C s
Vector 219 Occ=0.000000D+00 E= 1.991965D+00
MO Center= 1.7D+00, 7.5D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.821878 7 C s 155 -3.916536 6 C s
43 -3.164176 2 C s 198 3.131522 7 C dxx
286 -3.006770 10 C dxy 215 -2.878617 8 C py
188 2.666637 7 C s 257 -2.628185 9 C dxy
228 -2.602201 8 C dxy 170 -2.510546 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.007033D+00
MO Center= -1.2D+00, -4.3D-01, -1.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.962592 3 C s 126 -4.633688 5 C s
69 3.840906 3 C px 127 3.744171 5 C px
217 3.094995 8 C s 130 2.816305 5 C s
39 -2.704206 2 C s 97 2.685611 4 O s
246 -2.566704 9 C s 131 2.269544 5 C px
Vector 221 Occ=0.000000D+00 E= 2.030677D+00
MO Center= -4.2D-01, -3.3D-01, 2.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.764722 2 C s 271 -5.707297 10 C s
242 5.616370 9 C s 257 4.285520 9 C dxy
213 -4.126333 8 C s 68 -4.037663 3 C s
184 4.031135 7 C s 286 4.009629 10 C dxy
126 3.489402 5 C s 70 3.101264 3 C py
Vector 222 Occ=0.000000D+00 E= 2.045792D+00
MO Center= -7.8D-01, -2.6D-01, 4.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.337900 7 C s 213 -6.370018 8 C s
242 6.329149 9 C s 155 -4.932726 6 C s
39 -4.874234 2 C s 126 4.577547 5 C s
271 -4.286580 10 C s 214 3.798492 8 C px
186 -3.430452 7 C py 230 -3.447417 8 C dyy
Vector 223 Occ=0.000000D+00 E= 2.091913D+00
MO Center= 1.4D-01, 3.5D-01, 3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.959637 9 C s 184 6.661140 7 C s
213 -6.476321 8 C s 267 -6.154807 10 C s
155 -6.112653 6 C s 68 5.950070 3 C s
127 5.808165 5 C px 140 5.827914 5 C dxx
122 5.419825 5 C s 271 -5.446707 10 C s
Vector 224 Occ=0.000000D+00 E= 2.156474D+00
MO Center= -1.7D+00, -7.8D-01, 6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.862656 1 O s 126 4.576400 5 C s
155 -4.277678 6 C s 170 -3.459468 6 C dxy
184 3.449598 7 C s 143 3.216144 5 C dyy
127 2.976328 5 C px 271 -2.987604 10 C s
285 -2.815189 10 C dxx 213 -2.767409 8 C s
Vector 225 Occ=0.000000D+00 E= 2.184523D+00
MO Center= -2.9D-01, -7.5D-02, 3.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.814109 2 C s 170 -6.699865 6 C dxy
141 -5.300549 5 C dxy 362 -4.928107 18 H s
126 4.580849 5 C s 322 -4.525891 14 H s
140 -4.205607 5 C dxx 288 4.140906 10 C dyy
271 -3.870254 10 C s 155 -3.791360 6 C s
Vector 226 Occ=0.000000D+00 E= 2.203329D+00
MO Center= -1.6D+00, -7.9D-01, 5.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 4.553696 6 C dxy 155 4.024508 6 C s
322 3.333940 14 H s 184 -2.752346 7 C s
140 2.735856 5 C dxx 143 -2.735295 5 C dyy
83 -2.605607 3 C dxy 126 -2.610615 5 C s
131 -2.331854 5 C px 285 2.324519 10 C dxx
Vector 227 Occ=0.000000D+00 E= 2.272901D+00
MO Center= -1.6D+00, -1.1D+00, 5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.016793 2 C s 10 -4.884479 1 O s
227 -3.778577 8 C dxx 130 -3.631794 5 C s
238 3.568645 9 C s 352 -3.550381 17 H s
342 3.524153 16 H s 217 -3.384771 8 C s
11 -3.036725 1 O px 68 -2.999558 3 C s
Vector 228 Occ=0.000000D+00 E= 2.285407D+00
MO Center= 5.2D-01, 4.3D-01, -5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 9.713036 7 C dyy 332 -9.658331 15 H s
184 -8.266623 7 C s 322 7.303346 14 H s
170 7.200748 6 C dxy 180 6.519422 7 C s
155 6.013511 6 C s 227 -6.026718 8 C dxx
342 5.599235 16 H s 199 5.434294 7 C dxy
Vector 229 Occ=0.000000D+00 E= 2.303004D+00
MO Center= 1.2D+00, 1.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -14.260729 9 C dxy 213 13.994401 8 C s
227 -13.573170 8 C dxx 342 13.400139 16 H s
352 -12.910217 17 H s 242 -12.530385 9 C s
201 9.968196 7 C dyy 184 -9.816745 7 C s
332 -9.819492 15 H s 271 9.655502 10 C s
Vector 230 Occ=0.000000D+00 E= 2.370127D+00
MO Center= -1.7D+00, -1.1D+00, -7.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.439646 1 O s 292 -6.254605 11 H s
257 -6.127633 9 C dxy 271 5.775491 10 C s
352 -5.104216 17 H s 288 -4.879583 10 C dyy
362 4.875151 18 H s 242 -4.515009 9 C s
43 4.353737 2 C s 83 -3.896428 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.576256D+00
MO Center= -1.9D+00, 5.1D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.382022 4 O s 70 -6.304220 3 C py
271 5.087008 10 C s 99 -4.075859 4 O py
128 3.984908 5 C py 39 -3.805548 2 C s
74 -3.821127 3 C py 64 -3.729093 3 C s
98 3.738318 4 O px 101 3.591495 4 O s
Vector 232 Occ=0.000000D+00 E= 2.585228D+00
MO Center= -1.7D+00, -1.5D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.615956 2 C s 74 5.520746 3 C py
141 -5.018800 5 C dxy 73 4.717078 3 C px
170 -4.319038 6 C dxy 322 -3.166295 14 H s
130 -3.117832 5 C s 155 -3.109372 6 C s
332 2.922611 15 H s 83 -2.740845 3 C dxy
Vector 233 Occ=0.000000D+00 E= 2.621029D+00
MO Center= -1.8D+00, -9.4D-01, 2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.479003 8 C s 72 5.239243 3 C s
43 -4.495780 2 C s 155 3.568589 6 C s
130 3.446736 5 C s 184 -3.148270 7 C s
170 3.059868 6 C dxy 160 3.007655 6 C px
276 2.860526 10 C px 213 2.773245 8 C s
Vector 234 Occ=0.000000D+00 E= 2.628703D+00
MO Center= 1.5D+00, 5.0D-01, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.425110 2 C s 141 -1.688574 5 C dxy
170 -1.655665 6 C dxy 155 -1.480994 6 C s
332 1.281483 15 H s 322 -1.258323 14 H s
130 -1.210491 5 C s 83 -1.183397 3 C dxy
184 1.162725 7 C s 201 -1.118463 7 C dyy
Vector 235 Occ=0.000000D+00 E= 2.749412D+00
MO Center= -1.6D-01, -2.5D-01, 2.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.726626 12 H s 83 2.166527 3 C dxy
141 2.160628 5 C dxy 97 2.136005 4 O s
39 -2.012364 2 C s 70 -1.875029 3 C py
170 1.523319 6 C dxy 151 -1.484503 6 C s
322 1.433350 14 H s 332 -1.365802 15 H s
Vector 236 Occ=0.000000D+00 E= 2.781200D+00
MO Center= 2.1D+00, 6.4D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.186133 9 C pz 183 1.160716 7 C pz
237 0.884805 9 C pz 179 -0.862321 7 C pz
43 0.819415 2 C s 231 -0.710242 8 C dyz
287 0.429414 10 C dxz 171 -0.357206 6 C dxz
144 -0.351376 5 C dyz 154 0.335242 6 C pz
Vector 237 Occ=0.000000D+00 E= 2.791243D+00
MO Center= 2.0D+00, 6.4D-01, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.340540 8 C pz 208 -0.985045 8 C pz
154 -0.694992 6 C pz 302 0.671418 12 H s
270 -0.632171 10 C pz 304 -0.602231 12 H s
150 0.509701 6 C pz 200 -0.508384 7 C dxz
260 -0.471588 9 C dyz 266 0.466652 10 C pz
Vector 238 Occ=0.000000D+00 E= 2.808132D+00
MO Center= 2.4D+00, 6.7D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.815471 2 C s 217 -4.323904 8 C s
127 4.228468 5 C px 246 -4.213628 9 C s
352 -4.058747 17 H s 131 3.810993 5 C px
332 -3.618984 15 H s 68 3.551266 3 C s
72 3.356757 3 C s 126 -3.076327 5 C s
Vector 239 Occ=0.000000D+00 E= 2.840395D+00
MO Center= 7.3D-01, 3.6D-01, -4.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.538789 2 C s 39 -1.480754 2 C s
302 1.308120 12 H s 130 -1.256673 5 C s
154 -1.166129 6 C pz 270 1.053852 10 C pz
68 0.972001 3 C s 144 0.835960 5 C dyz
150 0.835329 6 C pz 72 -0.779950 3 C s
Vector 240 Occ=0.000000D+00 E= 2.877981D+00
MO Center= 2.4D-01, -2.0D-01, -3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.735610 7 C s 362 -2.431626 18 H s
126 2.389071 5 C s 302 -2.266542 12 H s
332 2.222550 15 H s 273 -2.066465 10 C py
352 -1.858909 17 H s 322 1.761200 14 H s
43 1.729160 2 C s 39 1.508327 2 C s
Vector 241 Occ=0.000000D+00 E= 2.901409D+00
MO Center= 2.7D-01, 1.4D-01, 9.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 2.133792 14 H s 246 -1.900764 9 C s
312 -1.745596 13 H s 72 1.600216 3 C s
43 -1.519438 2 C s 352 -1.481669 17 H s
97 1.382449 4 O s 130 1.307189 5 C s
126 -1.262453 5 C s 42 1.203266 2 C pz
Vector 242 Occ=0.000000D+00 E= 2.922217D+00
MO Center= 4.8D-03, -2.5D-01, 4.7D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.601219 12 H s 362 -2.473367 18 H s
188 2.271696 7 C s 332 2.251576 15 H s
39 -1.899285 2 C s 322 1.838616 14 H s
184 1.799958 7 C s 213 -1.795211 8 C s
186 -1.736116 7 C py 128 1.617339 5 C py
Vector 243 Occ=0.000000D+00 E= 2.950282D+00
MO Center= -9.3D-01, -8.7D-01, 5.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.335130 2 C s 130 -5.367469 5 C s
312 4.173548 13 H s 39 -3.765502 2 C s
271 -3.455288 10 C s 72 -3.390331 3 C s
155 -3.133383 6 C s 126 2.877619 5 C s
242 2.805337 9 C s 97 -2.561900 4 O s
Vector 244 Occ=0.000000D+00 E= 2.999670D+00
MO Center= 1.1D+00, 4.5D-01, -9.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 4.719001 16 H s 213 4.383721 8 C s
214 -4.033873 8 C px 242 -3.182787 9 C s
130 3.165235 5 C s 155 -3.109956 6 C s
127 3.079898 5 C px 246 -2.661471 9 C s
217 2.626077 8 C s 157 2.404913 6 C py
Vector 245 Occ=0.000000D+00 E= 3.021595D+00
MO Center= 1.2D+00, 3.5D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.373102 10 C s 97 2.327701 4 O s
322 2.174617 14 H s 131 -2.123785 5 C px
70 -2.047253 3 C py 43 -2.001152 2 C s
126 -1.973238 5 C s 141 1.872436 5 C dxy
184 -1.713174 7 C s 151 -1.660332 6 C s
Vector 246 Occ=0.000000D+00 E= 3.056090D+00
MO Center= 1.5D+00, 3.7D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.712190 6 C s 184 -5.434854 7 C s
271 -5.108919 10 C s 242 4.980860 9 C s
186 4.125149 7 C py 273 -4.073679 10 C py
332 -3.886608 15 H s 352 3.602602 17 H s
322 3.459865 14 H s 244 3.308085 9 C py
Vector 247 Occ=0.000000D+00 E= 3.058873D+00
MO Center= 1.1D+00, 4.7D-01, -7.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.234093 10 C s 126 -1.616311 5 C s
362 1.610722 18 H s 217 -1.599127 8 C s
273 1.459908 10 C py 127 -1.302945 5 C px
242 -1.192025 9 C s 267 -1.104638 10 C s
68 -1.048930 3 C s 288 -0.975410 10 C dyy
Vector 248 Occ=0.000000D+00 E= 3.066661D+00
MO Center= 1.9D-01, -3.6D-02, 3.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.967143 10 C s 127 -3.477343 5 C px
362 3.137025 18 H s 126 -3.066727 5 C s
273 2.850213 10 C py 68 -2.472798 3 C s
267 -2.142431 10 C s 288 -1.993239 10 C dyy
242 -1.810436 9 C s 131 -1.588670 5 C px
Vector 249 Occ=0.000000D+00 E= 3.103496D+00
MO Center= 6.5D-01, 1.8D-01, -1.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.898041 2 C s 39 2.830115 2 C s
127 2.399402 5 C px 68 2.177017 3 C s
74 2.099166 3 C py 131 2.005229 5 C px
213 1.976298 8 C s 246 -1.798053 9 C s
101 -1.740142 4 O s 352 -1.717853 17 H s
Vector 250 Occ=0.000000D+00 E= 3.125186D+00
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.116969 2 C s 125 -0.923512 5 C pz
212 0.877428 8 C pz 270 0.808823 10 C pz
183 -0.802713 7 C pz 241 -0.804916 9 C pz
154 0.791819 6 C pz 202 0.788679 7 C dyz
142 -0.726426 5 C dxz 289 0.692647 10 C dyz
Vector 251 Occ=0.000000D+00 E= 3.164912D+00
MO Center= -9.1D-01, -7.6D-01, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.020188 2 C s 10 4.972091 1 O s
14 -4.153560 1 O s 242 -3.462626 9 C s
184 -3.440070 7 C s 155 3.216363 6 C s
130 -2.729970 5 C s 271 2.610918 10 C s
213 2.228233 8 C s 74 2.152266 3 C py
Vector 252 Occ=0.000000D+00 E= 3.180647D+00
MO Center= 4.0D-01, -3.6D-02, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.279972 1 O s 43 2.985325 2 C s
97 2.847752 4 O s 14 -2.530818 1 O s
184 2.445362 7 C s 217 -2.165406 8 C s
302 1.906932 12 H s 72 1.843974 3 C s
39 -1.821317 2 C s 126 -1.638178 5 C s
Vector 253 Occ=0.000000D+00 E= 3.200186D+00
MO Center= -1.3D+00, -6.9D-02, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.113436 4 O s 271 2.685830 10 C s
101 -2.504257 4 O s 43 2.440897 2 C s
74 2.287841 3 C py 312 2.265585 13 H s
217 2.168706 8 C s 114 -2.037000 4 O dyy
116 -1.928817 4 O dzz 275 -1.860301 10 C s
Vector 254 Occ=0.000000D+00 E= 3.224674D+00
MO Center= -8.6D-01, -3.9D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.742183 4 O s 213 -4.074604 8 C s
72 3.545959 3 C s 155 -2.866053 6 C s
184 2.618009 7 C s 217 -2.452543 8 C s
352 2.297360 17 H s 130 2.157190 5 C s
288 2.129499 10 C dyy 101 -2.061967 4 O s
Vector 255 Occ=0.000000D+00 E= 3.252197D+00
MO Center= 1.3D+00, 6.5D-01, -8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.674360 7 C s 246 3.058361 9 C s
72 -2.633221 3 C s 130 -2.623907 5 C s
131 -2.587339 5 C px 39 -2.478370 2 C s
213 2.086516 8 C s 97 -1.571883 4 O s
272 -1.570418 10 C px 161 -1.345566 6 C py
Vector 256 Occ=0.000000D+00 E= 3.284306D+00
MO Center= 1.6D+00, 5.5D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.933051 1 O s 39 -0.922753 2 C s
196 0.752961 7 C dyz 165 -0.708883 6 C dxz
283 0.699439 10 C dyz 254 0.667858 9 C dyz
231 0.657203 8 C dyz 126 -0.640713 5 C s
171 0.579462 6 C dxz 252 -0.572334 9 C dxz
Vector 257 Occ=0.000000D+00 E= 3.287738D+00
MO Center= 1.0D+00, 4.2D-01, -5.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.820672 9 C s 217 5.506915 8 C s
271 3.226189 10 C s 184 -2.633951 7 C s
155 2.403193 6 C s 275 -2.289055 10 C s
342 2.067712 16 H s 159 -1.972973 6 C s
126 -1.947229 5 C s 170 1.930280 6 C dxy
Vector 258 Occ=0.000000D+00 E= 3.302228D+00
MO Center= 1.6D+00, 2.6D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.425233 8 C s 242 -1.849000 9 C s
184 -1.355021 7 C s 97 -1.046210 4 O s
126 0.984513 5 C s 159 -0.909673 6 C s
229 0.874248 8 C dxz 218 -0.842184 8 C px
72 -0.813156 3 C s 10 -0.806336 1 O s
Vector 259 Occ=0.000000D+00 E= 3.320294D+00
MO Center= 8.2D-01, 2.3D-01, -3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.864694 5 C s 242 -2.753489 9 C s
271 -2.763236 10 C s 184 2.586394 7 C s
97 2.449715 4 O s 217 -2.125013 8 C s
213 -2.069699 8 C s 352 1.805920 17 H s
83 1.657820 3 C dxy 215 -1.641348 8 C py
Vector 260 Occ=0.000000D+00 E= 3.329953D+00
MO Center= 5.3D-01, 1.7D-01, -1.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.343792 10 C s 184 -2.748998 7 C s
217 2.366967 8 C s 97 -1.845705 4 O s
275 -1.452468 10 C s 155 -1.217797 6 C s
243 1.146434 9 C px 248 -1.140124 9 C py
218 -1.102767 8 C px 214 -1.025298 8 C px
Vector 261 Occ=0.000000D+00 E= 3.352211D+00
MO Center= 5.8D-01, 1.1D-01, -2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.972395 5 C s 43 -1.914394 2 C s
39 -1.867648 2 C s 217 1.808180 8 C s
10 1.626247 1 O s 155 1.418475 6 C s
246 1.411170 9 C s 218 -1.327389 8 C px
242 -1.147422 9 C s 342 1.131678 16 H s
Vector 262 Occ=0.000000D+00 E= 3.361325D+00
MO Center= 6.9D-01, 2.7D-01, -8.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.528632 5 C s 43 -3.416631 2 C s
39 -2.732672 2 C s 184 -2.684838 7 C s
131 -2.417825 5 C px 72 -2.282215 3 C s
10 -2.254563 1 O s 342 2.071370 16 H s
217 2.043743 8 C s 213 -1.966567 8 C s
Vector 263 Occ=0.000000D+00 E= 3.367395D+00
MO Center= 1.4D+00, 3.4D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.305906 5 C s 242 -2.742240 9 C s
43 -2.569270 2 C s 155 2.231637 6 C s
213 -1.786507 8 C s 128 -1.633755 5 C py
342 1.491741 16 H s 97 -1.455483 4 O s
238 1.450527 9 C s 272 1.422126 10 C px
Vector 264 Occ=0.000000D+00 E= 3.378486D+00
MO Center= 1.9D+00, 6.0D-01, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.399751 10 C s 155 -4.935991 6 C s
128 4.754148 5 C py 273 4.101879 10 C py
188 3.997340 7 C s 190 -3.858024 7 C py
130 -3.531085 5 C s 186 -3.502247 7 C py
157 3.194366 6 C py 217 -3.192522 8 C s
Vector 265 Occ=0.000000D+00 E= 3.398495D+00
MO Center= 1.7D+00, 6.7D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.892885 5 C s 155 -6.275778 6 C s
217 4.240342 8 C s 246 -4.054141 9 C s
131 3.627784 5 C px 157 3.463499 6 C py
127 3.422291 5 C px 72 3.362168 3 C s
218 -2.959786 8 C px 43 -2.870893 2 C s
Vector 266 Occ=0.000000D+00 E= 3.419939D+00
MO Center= -1.0D+00, -5.2D-01, 6.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.643044 1 O s 39 -3.820761 2 C s
213 -2.674901 8 C s 242 2.574077 9 C s
43 2.472608 2 C s 70 -2.468902 3 C py
14 -2.390254 1 O s 312 -1.692968 13 H s
97 1.546891 4 O s 352 1.465522 17 H s
Vector 267 Occ=0.000000D+00 E= 3.439872D+00
MO Center= -7.6D-01, -4.7D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.096169 1 O s 242 2.720304 9 C s
130 -2.279927 5 C s 128 2.163818 5 C py
70 -1.898677 3 C py 271 1.796130 10 C s
184 -1.698556 7 C s 14 -1.636860 1 O s
97 1.619647 4 O s 72 -1.603158 3 C s
Vector 268 Occ=0.000000D+00 E= 3.453353D+00
MO Center= 1.1D-02, -3.2D-01, 6.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.638239 8 C s 68 4.089214 3 C s
217 3.929075 8 C s 43 -3.705956 2 C s
126 -3.316284 5 C s 39 -3.203215 2 C s
130 2.779722 5 C s 242 -2.534147 9 C s
244 -2.369209 9 C py 10 -2.075890 1 O s
Vector 269 Occ=0.000000D+00 E= 3.476166D+00
MO Center= -2.0D-01, -3.5D-01, 9.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.580557 2 C s 70 3.108223 3 C py
155 3.010174 6 C s 217 -2.796645 8 C s
68 -2.602748 3 C s 128 -2.366714 5 C py
126 2.122607 5 C s 40 1.944950 2 C px
41 1.839077 2 C py 184 -1.652439 7 C s
Vector 270 Occ=0.000000D+00 E= 3.485305D+00
MO Center= 9.8D-01, 1.1D-01, -7.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.462906 7 C s 213 -4.181433 8 C s
155 -4.139026 6 C s 68 -3.482263 3 C s
186 -2.722406 7 C py 332 2.692767 15 H s
214 2.492891 8 C px 322 -2.490015 14 H s
277 2.380699 10 C py 180 -2.364931 7 C s
Vector 271 Occ=0.000000D+00 E= 3.493491D+00
MO Center= 1.1D+00, 4.2D-02, -8.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.000458 10 C s 130 7.330693 5 C s
213 -6.437951 8 C s 242 6.084767 9 C s
184 5.591809 7 C s 126 5.470257 5 C s
217 5.061788 8 C s 257 3.826474 9 C dxy
72 3.750118 3 C s 246 -3.588548 9 C s
Vector 272 Occ=0.000000D+00 E= 3.527221D+00
MO Center= 1.0D+00, 8.1D-02, -7.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.997914 10 C s 126 5.541704 5 C s
130 -5.558716 5 C s 68 -4.946400 3 C s
184 4.787778 7 C s 188 4.247193 7 C s
213 -4.068186 8 C s 72 -3.753401 3 C s
352 3.564925 17 H s 128 -3.240333 5 C py
Vector 273 Occ=0.000000D+00 E= 3.529868D+00
MO Center= 6.8D-01, 1.3D-01, -8.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.978160 3 C s 126 -3.286979 5 C s
130 2.652614 5 C s 242 -2.580132 9 C s
271 2.401327 10 C s 72 2.060404 3 C s
213 1.982401 8 C s 246 -1.982160 9 C s
131 1.827921 5 C px 10 1.773952 1 O s
Vector 274 Occ=0.000000D+00 E= 3.545481D+00
MO Center= 1.2D+00, 2.0D-01, -9.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.858152 3 C s 126 -1.212252 5 C s
127 0.933493 5 C px 10 0.926675 1 O s
57 -0.889719 2 C dyz 281 -0.829545 10 C dxz
155 0.798785 6 C s 202 -0.802744 7 C dyz
130 0.754289 5 C s 196 0.742191 7 C dyz
Vector 275 Occ=0.000000D+00 E= 3.561601D+00
MO Center= -7.8D-02, -3.6D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.046904 10 C s 242 -4.384835 9 C s
72 -3.309769 3 C s 246 3.045630 9 C s
127 -3.024793 5 C px 322 2.724791 14 H s
131 -2.545349 5 C px 362 2.547422 18 H s
126 -2.436177 5 C s 130 -2.300458 5 C s
Vector 276 Occ=0.000000D+00 E= 3.563461D+00
MO Center= 1.1D+00, 2.9D-01, -8.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.677504 9 C s 213 3.347164 8 C s
155 2.850880 6 C s 126 -1.995106 5 C s
72 1.853041 3 C s 332 -1.859202 15 H s
131 1.783967 5 C px 180 1.550726 7 C s
161 1.501822 6 C py 244 -1.480883 9 C py
Vector 277 Occ=0.000000D+00 E= 3.573008D+00
MO Center= 7.2D-01, 2.9D-01, -1.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.068979 3 C s 242 -3.570982 9 C s
188 -3.417986 7 C s 131 3.383709 5 C px
130 3.292960 5 C s 271 2.661813 10 C s
97 2.624741 4 O s 68 -2.462686 3 C s
246 -2.327450 9 C s 161 2.232725 6 C py
Vector 278 Occ=0.000000D+00 E= 3.587827D+00
MO Center= 1.9D-01, -3.6D-01, 3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.633495 6 C s 213 5.096490 8 C s
184 -4.503006 7 C s 128 -4.290609 5 C py
242 -3.218123 9 C s 70 3.105911 3 C py
312 -2.676043 13 H s 97 -2.602277 4 O s
272 2.100151 10 C px 38 1.720742 2 C pz
Vector 279 Occ=0.000000D+00 E= 3.596715D+00
MO Center= 6.1D-01, 1.4D-01, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.254251 5 C s 43 -2.339933 2 C s
213 2.002379 8 C s 184 -1.717256 7 C s
74 -1.543472 3 C py 69 -1.371475 3 C px
72 -1.349030 3 C s 83 1.312613 3 C dxy
188 1.303145 7 C s 156 1.295778 6 C px
Vector 280 Occ=0.000000D+00 E= 3.611013D+00
MO Center= 4.5D-01, 1.2D-01, 7.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.253657 6 C s 128 -5.230735 5 C py
271 -4.796082 10 C s 126 -3.358949 5 C s
70 2.905522 3 C py 39 2.633396 2 C s
97 -2.485926 4 O s 184 -2.268861 7 C s
242 2.256174 9 C s 170 2.138428 6 C dxy
Vector 281 Occ=0.000000D+00 E= 3.634004D+00
MO Center= 1.4D-01, 2.3D-01, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.818877 6 C s 126 -6.087889 5 C s
242 -4.077006 9 C s 271 3.749398 10 C s
184 -3.435395 7 C s 128 -3.402752 5 C py
127 -3.118674 5 C px 170 2.895962 6 C dxy
157 -2.873522 6 C py 342 2.730432 16 H s
Vector 282 Occ=0.000000D+00 E= 3.644156D+00
MO Center= -3.6D-01, -3.0D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.108285 10 C s 155 5.539293 6 C s
126 -5.352620 5 C s 127 -3.838225 5 C px
242 -3.139427 9 C s 342 2.872296 16 H s
68 -2.764390 3 C s 157 -2.677670 6 C py
184 -2.638436 7 C s 130 -2.470968 5 C s
Vector 283 Occ=0.000000D+00 E= 3.678688D+00
MO Center= -1.1D+00, -9.3D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.464587 2 C s 68 3.637220 3 C s
74 2.904535 3 C py 130 -2.871236 5 C s
39 -2.734314 2 C s 155 -2.745771 6 C s
70 -2.641495 3 C py 97 2.638245 4 O s
127 2.645090 5 C px 69 2.567608 3 C px
Vector 284 Occ=0.000000D+00 E= 3.692671D+00
MO Center= 1.1D+00, 2.4D-01, -8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.925330 8 C s 217 -6.531830 8 C s
242 -6.060497 9 C s 184 -5.348978 7 C s
155 4.925477 6 C s 271 3.974231 10 C s
126 -3.767422 5 C s 130 -3.337710 5 C s
244 -3.268367 9 C py 157 -3.187911 6 C py
Vector 285 Occ=0.000000D+00 E= 3.718479D+00
MO Center= 8.9D-01, 3.3D-01, -4.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.068846 5 C dxz 217 1.983255 8 C s
289 -1.604458 10 C dyz 229 1.320128 8 C dxz
155 -1.301215 6 C s 173 1.261759 6 C dyz
202 -1.242219 7 C dyz 188 -1.221955 7 C s
136 -1.169611 5 C dxz 126 1.154374 5 C s
Vector 286 Occ=0.000000D+00 E= 3.730877D+00
MO Center= 4.1D-01, 1.9D-01, -2.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.858333 3 C s 43 4.411092 2 C s
127 4.410789 5 C px 126 -3.986784 5 C s
199 -3.646748 7 C dxy 69 3.022778 3 C px
170 -2.714371 6 C dxy 39 -2.638318 2 C s
74 2.577032 3 C py 362 -2.429861 18 H s
Vector 287 Occ=0.000000D+00 E= 3.745169D+00
MO Center= 1.1D+00, 1.6D-01, -5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.224561 7 C s 155 4.041630 6 C s
246 -3.790463 9 C s 126 -3.741591 5 C s
184 -3.518393 7 C s 257 3.216171 9 C dxy
219 -3.104322 8 C py 213 3.050296 8 C s
273 3.022851 10 C py 127 -2.424265 5 C px
Vector 288 Occ=0.000000D+00 E= 3.757194D+00
MO Center= 4.1D-01, -8.6D-02, -4.2D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.093458 5 C s 155 -5.278415 6 C s
213 -4.881539 8 C s 242 4.633294 9 C s
184 4.572758 7 C s 271 -4.539743 10 C s
257 -4.048083 9 C dxy 217 3.094995 8 C s
170 2.999737 6 C dxy 273 -2.649514 10 C py
Vector 289 Occ=0.000000D+00 E= 3.786838D+00
MO Center= 5.9D-01, -1.7D-01, -4.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.083201 9 C s 188 -6.210528 7 C s
219 5.026286 8 C py 68 -3.976864 3 C s
126 3.595738 5 C s 275 3.446495 10 C s
128 -3.359656 5 C py 248 3.209168 9 C py
271 -3.191601 10 C s 189 -2.888246 7 C px
Vector 290 Occ=0.000000D+00 E= 3.819891D+00
MO Center= -8.3D-01, -1.2D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.812238 8 C s 72 -2.983178 3 C s
159 -2.622962 6 C s 275 -2.566633 10 C s
127 2.346098 5 C px 141 -2.052528 5 C dxy
276 -2.056835 10 C px 267 -2.007400 10 C s
332 1.977170 15 H s 69 1.914634 3 C px
Vector 291 Occ=0.000000D+00 E= 3.857900D+00
MO Center= 4.4D-01, 1.1D-01, 3.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.790418 7 C s 155 -13.618846 6 C s
213 -13.520168 8 C s 242 13.519777 9 C s
126 13.404748 5 C s 271 -13.426750 10 C s
257 -7.920637 9 C dxy 170 6.359791 6 C dxy
186 -6.230582 7 C py 214 6.127935 8 C px
Vector 292 Occ=0.000000D+00 E= 3.872476D+00
MO Center= -1.7D+00, -6.2D-01, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.805403 5 C s 271 -8.449512 10 C s
127 6.482430 5 C px 155 -6.269081 6 C s
213 -6.053331 8 C s 184 5.612038 7 C s
242 5.534393 9 C s 273 -4.705932 10 C py
43 3.737704 2 C s 257 -3.750624 9 C dxy
Vector 293 Occ=0.000000D+00 E= 3.902277D+00
MO Center= -4.8D-01, -9.9D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.456390 10 C s 126 -5.474733 5 C s
242 -5.097345 9 C s 43 4.966781 2 C s
213 4.136879 8 C s 184 -3.958293 7 C s
141 -3.320480 5 C dxy 127 -3.261020 5 C px
83 -2.973081 3 C dxy 273 2.928333 10 C py
Vector 294 Occ=0.000000D+00 E= 3.931061D+00
MO Center= 2.6D+00, 9.6D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.853403 10 C s 126 -1.118877 5 C s
127 -0.943639 5 C px 242 -0.838507 9 C s
347 -0.721729 16 H pz 70 -0.716957 3 C py
273 0.677430 10 C py 83 -0.643577 3 C dxy
128 0.635509 5 C py 213 0.599824 8 C s
Vector 295 Occ=0.000000D+00 E= 3.957691D+00
MO Center= 4.6D-01, -4.8D-02, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 2.484562 10 C dxy 128 -2.258217 5 C py
157 -2.134150 6 C py 169 -2.073013 6 C dxx
141 -2.021024 5 C dxy 228 -2.014592 8 C dxy
43 1.863657 2 C s 185 -1.871011 7 C px
362 -1.623913 18 H s 272 1.575133 10 C px
Vector 296 Occ=0.000000D+00 E= 3.966962D+00
MO Center= 2.1D+00, 8.6D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.620122 10 C s 126 -1.234741 5 C s
128 1.064141 5 C py 39 -1.030125 2 C s
43 -0.945491 2 C s 83 -0.941144 3 C dxy
362 0.846490 18 H s 288 -0.729307 10 C dyy
267 -0.721987 10 C s 272 -0.691104 10 C px
Vector 297 Occ=0.000000D+00 E= 3.978557D+00
MO Center= -2.5D-02, -3.9D-01, 4.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.086639 10 C s 126 3.881492 5 C s
141 3.721907 5 C dxy 242 3.615861 9 C s
130 -3.282343 5 C s 188 2.670203 7 C s
172 -2.525226 6 C dyy 72 -2.397836 3 C s
322 2.398812 14 H s 68 -2.360882 3 C s
Vector 298 Occ=0.000000D+00 E= 3.983235D+00
MO Center= 1.6D+00, 5.4D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.769081 10 C s 126 -3.213240 5 C s
68 1.782018 3 C s 288 -1.725703 10 C dyy
39 -1.657365 2 C s 83 -1.651443 3 C dxy
130 1.493763 5 C s 267 -1.494869 10 C s
362 1.495075 18 H s 242 -1.429492 9 C s
Vector 299 Occ=0.000000D+00 E= 3.990857D+00
MO Center= 3.7D-01, -4.4D-01, -2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.949511 10 C s 126 -3.365207 5 C s
128 2.958301 5 C py 362 2.543119 18 H s
272 -2.479098 10 C px 288 -2.416083 10 C dyy
83 -2.341285 3 C dxy 140 2.245458 5 C dxx
68 2.038305 3 C s 267 -2.020427 10 C s
Vector 300 Occ=0.000000D+00 E= 4.009852D+00
MO Center= 1.3D+00, 1.3D+00, -4.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.440789 5 C s 362 -1.319876 18 H s
288 1.263942 10 C dyy 272 1.250969 10 C px
271 -1.229391 10 C s 184 -1.100550 7 C s
140 -1.094080 5 C dxx 213 1.084114 8 C s
68 -1.019197 3 C s 286 1.023436 10 C dxy
Vector 301 Occ=0.000000D+00 E= 4.019892D+00
MO Center= 5.9D-01, -1.2D+00, -1.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.997603 7 C s 213 -1.925183 8 C s
242 1.811857 9 C s 362 1.730846 18 H s
288 -1.671097 10 C dyy 272 -1.662364 10 C px
286 -1.534317 10 C dxy 155 -1.507132 6 C s
267 -1.220280 10 C s 68 1.188273 3 C s
Vector 302 Occ=0.000000D+00 E= 4.057018D+00
MO Center= 6.5D-01, 5.6D-01, 3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.667408 6 C s 126 -5.892550 5 C s
184 -4.992722 7 C s 332 -4.096710 15 H s
170 3.704318 6 C dxy 201 3.653442 7 C dyy
246 -3.636649 9 C s 322 3.355147 14 H s
68 2.722418 3 C s 180 2.732685 7 C s
Vector 303 Occ=0.000000D+00 E= 4.081140D+00
MO Center= 1.2D+00, 4.6D-01, 5.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.165447 6 C s 271 -3.453498 10 C s
322 2.942681 14 H s 170 2.855344 6 C dxy
128 -2.817964 5 C py 151 -2.637895 6 C s
257 -2.597598 9 C dxy 184 2.312295 7 C s
213 -2.307638 8 C s 201 -2.286468 7 C dyy
Vector 304 Occ=0.000000D+00 E= 4.085407D+00
MO Center= -1.7D-01, -5.3D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.717672 2 C s 213 -3.373372 8 C s
126 3.141286 5 C s 342 -2.696865 16 H s
209 2.593018 8 C s 130 -2.543003 5 C s
227 2.514425 8 C dxx 122 -2.420010 5 C s
68 -1.995765 3 C s 155 -1.931356 6 C s
Vector 305 Occ=0.000000D+00 E= 4.098631D+00
MO Center= -2.7D-02, -3.4D-01, 2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.080544 6 C s 126 -7.214618 5 C s
213 4.994221 8 C s 184 -4.823374 7 C s
242 -3.430910 9 C s 68 3.247969 3 C s
128 -3.013285 5 C py 157 -3.021138 6 C py
227 -2.956547 8 C dxx 342 2.783238 16 H s
Vector 306 Occ=0.000000D+00 E= 4.118883D+00
MO Center= 5.2D-01, 3.3D-02, 6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.389243 8 C s 242 -9.903450 9 C s
184 -9.694896 7 C s 126 -9.156273 5 C s
155 8.549987 6 C s 271 6.938353 10 C s
214 -3.754680 8 C px 227 -3.546125 8 C dxx
342 3.562231 16 H s 238 3.496014 9 C s
Vector 307 Occ=0.000000D+00 E= 4.139801D+00
MO Center= 9.8D-01, 2.0D-01, 2.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.383515 10 C s 242 -6.854857 9 C s
126 -5.498715 5 C s 362 3.953899 18 H s
288 -3.892836 10 C dyy 352 -3.370883 17 H s
267 -3.024606 10 C s 238 2.976187 9 C s
130 2.928222 5 C s 141 2.867638 5 C dxy
Vector 308 Occ=0.000000D+00 E= 4.151426D+00
MO Center= 1.8D-01, -3.3D-01, 3.0D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.861954 7 C s 155 -5.556518 6 C s
213 -5.199337 8 C s 242 4.519086 9 C s
271 -3.343054 10 C s 209 2.981713 8 C s
43 -2.690876 2 C s 126 2.593035 5 C s
286 -2.486792 10 C dxy 180 -2.338805 7 C s
Vector 309 Occ=0.000000D+00 E= 4.166355D+00
MO Center= -2.0D+00, -1.3D+00, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.744605 8 C s 242 -2.647802 9 C s
271 2.015018 10 C s 184 -1.749003 7 C s
40 1.733380 2 C px 126 -1.633263 5 C s
217 -1.402221 8 C s 140 -1.366400 5 C dxx
273 1.350174 10 C py 127 -1.314513 5 C px
Vector 310 Occ=0.000000D+00 E= 4.190183D+00
MO Center= 1.1D+00, 5.0D-01, -5.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.990069 7 C s 271 -8.402124 10 C s
217 7.266169 8 C s 213 -6.809238 8 C s
242 6.752411 9 C s 155 -6.260679 6 C s
180 -4.576464 7 C s 267 4.362469 10 C s
151 4.049084 6 C s 275 -3.942894 10 C s
Vector 311 Occ=0.000000D+00 E= 4.207450D+00
MO Center= -8.9D-01, -5.0D-01, 1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.295468 5 C s 213 -4.163452 8 C s
72 3.716146 3 C s 188 -3.498028 7 C s
140 3.129491 5 C dxx 155 2.870725 6 C s
69 -2.602020 3 C px 68 2.356153 3 C s
170 2.262788 6 C dxy 246 -2.224694 9 C s
Vector 312 Occ=0.000000D+00 E= 4.228242D+00
MO Center= 2.7D-01, -4.5D-01, 8.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.939350 8 C s 39 -3.422199 2 C s
217 -2.935976 8 C s 72 2.445719 3 C s
272 -2.050260 10 C px 244 -1.945203 9 C py
140 1.899796 5 C dxx 188 -1.645473 7 C s
69 -1.614953 3 C px 10 1.560182 1 O s
Vector 313 Occ=0.000000D+00 E= 4.237307D+00
MO Center= 5.2D-01, -2.7D-01, 5.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.082068 9 C s 130 5.038585 5 C s
72 4.280084 3 C s 246 -4.191712 9 C s
131 3.496371 5 C px 155 -3.333157 6 C s
185 -2.928649 7 C px 271 -2.908701 10 C s
188 -2.841536 7 C s 126 -2.717032 5 C s
Vector 314 Occ=0.000000D+00 E= 4.252988D+00
MO Center= 7.7D-01, 2.3D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.942095 7 C s 215 -3.333424 8 C py
244 -2.608806 9 C py 243 -2.426058 9 C px
186 -2.266748 7 C py 246 2.231789 9 C s
271 -2.044015 10 C s 217 -1.989252 8 C s
272 -1.799775 10 C px 185 1.732180 7 C px
Vector 315 Occ=0.000000D+00 E= 4.311376D+00
MO Center= 1.2D-01, -2.1D-02, 1.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.825089 5 C s 246 -3.690453 9 C s
43 -3.384149 2 C s 128 -3.192374 5 C py
141 3.095226 5 C dxy 72 3.008058 3 C s
213 2.910381 8 C s 185 -2.822005 7 C px
215 2.794529 8 C py 272 2.550629 10 C px
Vector 316 Occ=0.000000D+00 E= 4.362825D+00
MO Center= 1.4D+00, 7.4D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.857280 5 C py 215 -5.443360 8 C py
185 5.184298 7 C px 188 -4.867662 7 C s
272 -4.507625 10 C px 242 -4.324662 9 C s
244 -4.343302 9 C py 156 3.962400 6 C px
157 3.873386 6 C py 332 -3.716577 15 H s
Vector 317 Occ=0.000000D+00 E= 4.431915D+00
MO Center= 9.0D-01, -5.6D-01, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.886582 5 C py 272 -6.276312 10 C px
242 4.732002 9 C s 243 -4.561736 9 C px
157 4.305851 6 C py 185 4.123382 7 C px
156 3.865619 6 C px 215 -3.841963 8 C py
332 3.037276 15 H s 201 -2.648490 7 C dyy
Vector 318 Occ=0.000000D+00 E= 4.464186D+00
MO Center= 1.5D+00, 1.3D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.292535 17 H s 362 -6.859006 18 H s
170 6.477465 6 C dxy 288 5.954128 10 C dyy
184 5.553696 7 C s 155 -4.743216 6 C s
257 4.743419 9 C dxy 259 -4.004767 9 C dyy
322 3.997605 14 H s 267 3.717044 10 C s
Vector 319 Occ=0.000000D+00 E= 4.500470D+00
MO Center= 5.4D-01, 3.7D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.828032 14 H s 213 4.785075 8 C s
68 4.263686 3 C s 257 4.150957 9 C dxy
126 -4.098808 5 C s 230 -4.096832 8 C dyy
180 4.032880 7 C s 151 -3.966526 6 C s
122 3.888016 5 C s 143 3.763653 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.570797D+00
MO Center= 4.5D-01, -1.2D-01, 7.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.381302 10 C s 126 7.626833 5 C s
155 -6.608929 6 C s 143 -5.502496 5 C dyy
342 -5.445382 16 H s 242 5.350983 9 C s
43 4.888394 2 C s 170 4.773308 6 C dxy
217 -4.581504 8 C s 227 4.582277 8 C dxx
Vector 321 Occ=0.000000D+00 E= 4.681109D+00
MO Center= 1.5D+00, 9.2D-01, -9.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.930415 18 H s 184 2.794249 7 C s
246 -2.377974 9 C s 271 -2.332828 10 C s
288 -2.074614 10 C dyy 131 1.997429 5 C px
43 1.846746 2 C s 277 1.622515 10 C py
213 1.542378 8 C s 333 -1.457273 15 H s
Vector 322 Occ=0.000000D+00 E= 4.692232D+00
MO Center= 2.0D+00, -6.9D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.189310 5 C s 131 2.948572 5 C px
242 2.833037 9 C s 170 2.486798 6 C dxy
155 -2.255298 6 C s 322 2.083594 14 H s
72 2.002255 3 C s 213 1.974266 8 C s
188 -1.777100 7 C s 246 -1.710553 9 C s
Vector 323 Occ=0.000000D+00 E= 4.753287D+00
MO Center= -1.4D-02, -5.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.462337 2 C s 131 4.773519 5 C px
155 3.502337 6 C s 159 -3.259901 6 C s
271 3.252666 10 C s 246 -3.208161 9 C s
73 2.923150 3 C px 74 2.862672 3 C py
217 2.723714 8 C s 170 -2.662498 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.938228D+00
MO Center= 7.9D-02, -6.7D-02, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.753660 5 C s 43 -3.380752 2 C s
72 2.883173 3 C s 217 2.878550 8 C s
188 -2.823484 7 C s 131 2.623068 5 C px
126 2.416833 5 C s 123 -2.290634 5 C px
143 -2.178418 5 C dyy 122 -2.133650 5 C s
Vector 325 Occ=0.000000D+00 E= 5.060582D+00
MO Center= -2.0D+00, 5.1D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.499831 5 C s 96 -1.478322 4 O pz
43 1.409076 2 C s 92 1.181286 4 O pz
126 1.144565 5 C s 100 1.050114 4 O pz
188 1.049308 7 C s 217 -1.008507 8 C s
75 0.864186 3 C pz 271 -0.802994 10 C s
Vector 326 Occ=0.000000D+00 E= 5.078359D+00
MO Center= 2.0D+00, 8.3D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.836193 10 C dxy 128 1.705718 5 C py
141 1.693290 5 C dxy 182 1.468937 7 C py
217 -1.463397 8 C s 124 1.409007 5 C py
155 -1.400145 6 C s 180 -1.375908 7 C s
211 1.358036 8 C py 228 -1.350440 8 C dxy
Vector 327 Occ=0.000000D+00 E= 5.082147D+00
MO Center= 1.5D+00, 9.4D-01, -8.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.164617 9 C py 246 2.010615 9 C s
217 -1.837649 8 C s 275 1.677502 10 C s
259 -1.572569 9 C dyy 161 -1.527666 6 C py
68 1.468798 3 C s 362 -1.421058 18 H s
352 1.381901 17 H s 170 1.320589 6 C dxy
Vector 328 Occ=0.000000D+00 E= 5.084627D+00
MO Center= -1.2D+00, -1.3D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.312392 10 C s 38 1.186068 2 C pz
188 -1.137468 7 C s 302 1.106970 12 H s
217 1.085247 8 C s 218 -0.978196 8 C px
159 -0.969675 6 C s 156 0.948525 6 C px
242 -0.929731 9 C s 184 -0.869878 7 C s
Vector 329 Occ=0.000000D+00 E= 5.115752D+00
MO Center= 5.3D-01, -3.8D-01, -8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.114427 2 C s 130 -2.992616 5 C s
74 2.600395 3 C py 277 1.968506 10 C py
332 1.904803 15 H s 201 -1.765349 7 C dyy
73 1.601019 3 C px 364 1.572553 18 H s
172 1.530056 6 C dyy 141 -1.484945 5 C dxy
Vector 330 Occ=0.000000D+00 E= 5.134792D+00
MO Center= -2.6D+00, -1.5D+00, -5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.082847 5 C s 217 -1.915222 8 C s
271 -1.844691 10 C s 39 1.544784 2 C s
275 1.508956 10 C s 68 -1.437139 3 C s
70 1.391460 3 C py 46 1.204974 2 C pz
9 -1.156288 1 O pz 83 1.070943 3 C dxy
Vector 331 Occ=0.000000D+00 E= 5.214513D+00
MO Center= 2.1D+00, 6.0D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.114138 8 C dxx 257 4.653157 9 C dxy
201 -4.481751 7 C dyy 342 -4.218961 16 H s
352 3.650391 17 H s 332 3.612588 15 H s
170 -3.565783 6 C dxy 68 -3.436441 3 C s
288 3.221110 10 C dyy 209 2.929832 8 C s
Vector 332 Occ=0.000000D+00 E= 5.273203D+00
MO Center= 1.4D+00, 6.2D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.565514 7 C px 211 2.484188 8 C py
43 2.452144 2 C s 228 -2.445995 8 C dxy
124 -2.379341 5 C py 141 -2.365276 5 C dxy
199 2.345711 7 C dxy 246 -2.208052 9 C s
268 2.189040 10 C px 152 -2.097623 6 C px
Vector 333 Occ=0.000000D+00 E= 5.393349D+00
MO Center= -1.5D+00, 4.2D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.374391 2 C s 141 4.490195 5 C dxy
130 -3.323810 5 C s 74 3.035589 3 C py
73 2.888133 3 C px 83 2.578918 3 C dxy
127 -2.570809 5 C px 69 -2.449381 3 C px
288 2.338208 10 C dyy 155 2.197107 6 C s
Vector 334 Occ=0.000000D+00 E= 5.641182D+00
MO Center= -2.7D+00, -1.4D+00, 5.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.617933 2 C s 70 2.026636 3 C py
127 1.714945 5 C px 69 1.494980 3 C px
82 1.370305 3 C dxx 217 -1.300290 8 C s
271 -1.251572 10 C s 72 1.167644 3 C s
36 1.114084 2 C px 8 1.049270 1 O py
Vector 335 Occ=0.000000D+00 E= 5.955219D+00
MO Center= -3.1D+00, -1.6D+00, -1.2D-02, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.721677 3 C s 217 -1.540634 8 C s
292 -1.531003 11 H s 7 -1.479443 1 O px
8 1.060667 1 O py 25 -1.028987 1 O dxy
276 0.990551 10 C px 160 0.980108 6 C px
3 0.939901 1 O px 26 -0.867784 1 O dxz
Vector 336 Occ=0.000000D+00 E= 6.213878D+00
MO Center= -1.8D+00, 5.7D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.666733 3 C dxy 143 2.359461 5 C dyy
155 2.268492 6 C s 65 2.140049 3 C px
95 -1.751707 4 O py 66 -1.687915 3 C py
170 -1.558009 6 C dxy 94 1.518165 4 O px
217 1.489306 8 C s 257 1.435950 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.811386D+00
MO Center= -2.1D+00, 7.8D-01, 3.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.422883 4 O dxz 109 1.254719 4 O dyz
43 -1.025899 2 C s 113 -0.755300 4 O dxz
39 -0.737434 2 C s 115 -0.666128 4 O dyz
14 0.525338 1 O s 130 0.509121 5 C s
84 0.416113 3 C dxz 86 0.403578 3 C dyz
Vector 338 Occ=0.000000D+00 E= 6.873669D+00
MO Center= -2.3D+00, 2.6D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.725200 8 C s 130 1.331408 5 C s
155 1.048857 6 C s 83 -1.033777 3 C dxy
39 -0.985994 2 C s 106 -0.971091 4 O dxy
184 -0.970507 7 C s 110 0.788610 4 O dzz
131 0.772915 5 C px 275 -0.744555 10 C s
Vector 339 Occ=0.000000D+00 E= 6.949617D+00
MO Center= -2.8D+00, -1.1D+00, -3.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.949478 3 C dxy 43 0.848510 2 C s
130 -0.851258 5 C s 217 -0.772967 8 C s
21 0.760249 1 O dyy 20 0.707569 1 O dxz
23 -0.681843 1 O dzz 141 0.684218 5 C dxy
127 -0.587692 5 C px 106 0.573978 4 O dxy
Vector 340 Occ=0.000000D+00 E= 7.030649D+00
MO Center= -2.3D+00, 3.7D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.365539 4 O dyz 107 -1.143396 4 O dxz
115 -0.978225 4 O dyz 113 0.824049 4 O dxz
86 -0.603396 3 C dyz 20 -0.560085 1 O dxz
69 -0.523475 3 C px 126 0.524787 5 C s
127 -0.515995 5 C px 84 0.499812 3 C dxz
Vector 341 Occ=0.000000D+00 E= 7.054705D+00
MO Center= -2.9D+00, -1.4D+00, -7.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -1.346111 5 C px 19 1.299591 1 O dxy
69 -1.081777 3 C px 43 0.996658 2 C s
130 -0.968389 5 C s 25 -0.939292 1 O dxy
246 0.931412 9 C s 20 -0.805423 1 O dxz
39 -0.804166 2 C s 54 -0.746134 2 C dxy
Vector 342 Occ=0.000000D+00 E= 7.115491D+00
MO Center= -3.0D+00, -1.5D+00, -1.0D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.804652 1 O s 39 1.654714 2 C s
22 -1.542716 1 O dyz 68 -1.363716 3 C s
28 1.140905 1 O dyz 292 -1.109157 11 H s
20 -0.988430 1 O dxz 13 0.878119 1 O pz
126 0.822435 5 C s 12 0.800259 1 O py
Vector 343 Occ=0.000000D+00 E= 7.253089D+00
MO Center= -3.0D+00, -1.5D+00, -9.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.765653 1 O s 39 -1.824964 2 C s
97 1.727444 4 O s 70 -1.636015 3 C py
271 1.406829 10 C s 130 1.394280 5 C s
128 1.281556 5 C py 188 -1.228319 7 C s
131 1.153536 5 C px 155 -1.080754 6 C s
Vector 344 Occ=0.000000D+00 E= 7.304452D+00
MO Center= -2.1D+00, 7.4D-01, 2.9D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.152105 2 C s 141 1.979568 5 C dxy
85 1.904900 3 C dyy 271 -1.905733 10 C s
97 -1.723117 4 O s 170 1.612335 6 C dxy
130 1.563494 5 C s 70 1.455646 3 C py
35 -1.367946 2 C s 98 -1.367782 4 O px
Vector 345 Occ=0.000000D+00 E= 7.345147D+00
MO Center= -2.1D+00, 6.5D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.146220 4 O s 70 -2.802460 3 C py
271 2.641174 10 C s 82 -2.579297 3 C dxx
39 -2.391024 2 C s 99 -2.391309 4 O py
126 -2.311885 5 C s 43 -2.025334 2 C s
85 -1.799285 3 C dyy 128 1.791351 5 C py
Vector 346 Occ=0.000000D+00 E= 7.484908D+00
MO Center= -3.1D+00, -1.7D+00, -1.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.879919 11 H s 11 1.782810 1 O px
246 -1.355053 9 C s 39 -1.347248 2 C s
130 1.351427 5 C s 26 1.300919 1 O dxz
72 1.290514 3 C s 20 -1.235222 1 O dxz
25 1.183032 1 O dxy 19 -1.156271 1 O dxy
Vector 347 Occ=0.000000D+00 E= 8.562551D+00
MO Center= 1.8D+00, 5.7D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.433315 8 C s 238 3.095792 9 C s
180 3.027264 7 C s 151 2.927041 6 C s
267 2.906002 10 C s 213 2.393389 8 C s
122 2.278731 5 C s 126 2.005171 5 C s
184 1.883994 7 C s 242 1.838475 9 C s
Vector 348 Occ=0.000000D+00 E= 8.696114D+00
MO Center= 1.5D+00, 5.1D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.724682 7 C s 267 -3.741691 10 C s
238 -3.289560 9 C s 151 3.240547 6 C s
184 2.884837 7 C s 242 -2.566835 9 C s
271 -2.579267 10 C s 155 2.250228 6 C s
284 1.718049 10 C dzz 282 1.709218 10 C dyy
Vector 349 Occ=0.000000D+00 E= 8.700396D+00
MO Center= 1.3D+00, 4.8D-01, -9.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.505059 5 C s 209 -3.649882 8 C s
126 3.179324 5 C s 213 -2.956702 8 C s
151 2.668384 6 C s 217 -2.329075 8 C s
139 -2.041566 5 C dzz 134 -2.010903 5 C dxx
238 -2.015118 9 C s 137 -2.000322 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.813903D+00
MO Center= -1.6D+00, -1.5D+00, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.583984 2 C s 35 5.715451 2 C s
47 -3.126055 2 C dxx 52 -3.138223 2 C dzz
50 -3.103970 2 C dyy 53 -2.940191 2 C dxx
217 2.931387 8 C s 58 -2.902821 2 C dzz
56 -2.838318 2 C dyy 43 2.463455 2 C s
Vector 351 Occ=0.000000D+00 E= 8.829221D+00
MO Center= -1.2D+00, -9.0D-02, 1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.369946 3 C s 64 6.057284 3 C s
79 -3.024624 3 C dyy 76 -2.998895 3 C dxx
81 -3.008308 3 C dzz 85 -2.644692 3 C dyy
87 -2.512074 3 C dzz 82 -2.460230 3 C dxx
72 -1.843585 3 C s 60 -1.702434 3 C s
Vector 352 Occ=0.000000D+00 E= 8.934302D+00
MO Center= 1.6D+00, 5.1D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.716739 9 C s 155 5.399528 6 C s
246 -4.665894 9 C s 271 -4.640900 10 C s
184 -4.484810 7 C s 188 3.000712 7 C s
151 2.946875 6 C s 238 2.948298 9 C s
248 -2.612485 9 C py 180 -2.398700 7 C s
Vector 353 Occ=0.000000D+00 E= 8.937940D+00
MO Center= 1.5D+00, 5.2D-01, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.307993 8 C s 130 7.106861 5 C s
213 -6.069207 8 C s 126 -5.746946 5 C s
159 -4.939701 6 C s 188 -4.841726 7 C s
275 -4.371818 10 C s 184 4.148853 7 C s
68 3.218351 3 C s 271 3.227558 10 C s
Vector 354 Occ=0.000000D+00 E= 9.050085D+00
MO Center= 1.4D+00, 5.2D-01, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.974399 5 C s 155 -6.616755 6 C s
271 -6.369990 10 C s 184 6.213611 7 C s
242 6.093657 9 C s 213 -5.876131 8 C s
68 -2.284297 3 C s 151 -2.293662 6 C s
217 2.291394 8 C s 122 2.261018 5 C s
Vector 355 Occ=0.000000D+00 E= 1.777764D+01
MO Center= -3.1D+00, -1.7D+00, -1.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.742371 1 O s 10 6.225166 1 O s
43 4.004289 2 C s 14 -3.469459 1 O s
18 -3.313392 1 O dxx 21 -3.315544 1 O dyy
23 -3.322616 1 O dzz 24 -2.736003 1 O dxx
27 -2.724781 1 O dyy 29 -2.714906 1 O dzz
Vector 356 Occ=0.000000D+00 E= 1.780033D+01
MO Center= -2.1D+00, 8.5D-01, 3.0D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.569184 4 O s 97 7.285317 4 O s
105 -3.322080 4 O dxx 108 -3.319546 4 O dyy
110 -3.314482 4 O dzz 116 -2.834980 4 O dzz
111 -2.785841 4 O dxx 114 -2.788630 4 O dyy
43 2.301864 2 C s 101 -2.023761 4 O s
Vector 357 Occ=0.000000D+00 E= 3.447064D+01
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.834621 7 C s 242 2.713707 9 C s
151 2.674088 6 C s 238 2.645933 9 C s
180 2.621638 7 C s 209 2.618057 8 C s
267 2.476449 10 C s 155 2.238686 6 C s
39 2.184774 2 C s 271 2.138233 10 C s
Vector 358 Occ=0.000000D+00 E= 3.552047D+01
MO Center= -2.5D-01, -5.6D-01, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.474760 2 C s 217 4.391375 8 C s
68 4.307491 3 C s 213 -4.267372 8 C s
35 4.102433 2 C s 43 3.514705 2 C s
31 -3.199953 2 C s 159 -3.137449 6 C s
209 -2.983769 8 C s 64 2.807495 3 C s
Vector 359 Occ=0.000000D+00 E= 3.565640D+01
MO Center= -1.8D-01, -1.5D-01, 9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.579766 2 C s 68 -5.666638 3 C s
155 -3.835262 6 C s 213 3.214680 8 C s
217 -3.229433 8 C s 64 -2.744519 3 C s
60 2.506963 3 C s 31 -2.457574 2 C s
35 2.431415 2 C s 209 2.315640 8 C s
Vector 360 Occ=0.000000D+00 E= 3.579584D+01
MO Center= 2.1D+00, 4.4D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.629857 9 C s 184 -5.545441 7 C s
238 4.092619 9 C s 180 -3.608685 7 C s
234 -3.352818 9 C s 246 -3.120157 9 C s
176 2.860173 7 C s 256 -2.679765 9 C dxx
155 2.346155 6 C s 188 2.349846 7 C s
Vector 361 Occ=0.000000D+00 E= 3.589877D+01
MO Center= 9.5D-01, 1.6D-01, -6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.238385 8 C s 271 5.909119 10 C s
188 -5.170113 7 C s 184 5.119016 7 C s
130 4.442300 5 C s 155 -3.861942 6 C s
43 -3.688775 2 C s 267 3.498803 10 C s
213 -3.458965 8 C s 263 -3.036232 10 C s
Vector 362 Occ=0.000000D+00 E= 3.598191D+01
MO Center= 5.6D-01, 6.0D-01, 2.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.610478 8 C s 130 7.452342 5 C s
213 -5.568745 8 C s 246 -5.011336 9 C s
126 -4.508663 5 C s 159 -4.480688 6 C s
275 -4.480930 10 C s 242 4.091030 9 C s
72 3.939811 3 C s 155 3.818036 6 C s
Vector 363 Occ=0.000000D+00 E= 3.617560D+01
MO Center= 4.8D-01, 1.8D-01, -6.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.523073 5 C s 217 -5.223750 8 C s
122 4.164982 5 C s 68 -3.400067 3 C s
118 -3.055240 5 C s 267 2.799921 10 C s
143 -2.647935 5 C dyy 130 -2.531180 5 C s
151 2.468382 6 C s 159 2.264833 6 C s
Vector 364 Occ=0.000000D+00 E= 3.653825D+01
MO Center= 1.1D+00, 3.7D-01, -8.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.512585 5 C s 155 -4.900245 6 C s
271 -4.790982 10 C s 68 -3.933009 3 C s
184 3.798087 7 C s 242 3.798452 9 C s
267 -3.426954 10 C s 180 3.155396 7 C s
209 -3.127773 8 C s 213 -3.140706 8 C s
Vector 365 Occ=0.000000D+00 E= 6.729735D+01
MO Center= -2.5D+00, -2.2D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.599817 4 O s 43 4.778451 2 C s
10 4.003250 1 O s 93 3.953821 4 O s
6 3.454910 1 O s 89 -3.337401 4 O s
2 -2.796542 1 O s 14 -2.538602 1 O s
88 2.081726 4 O s 116 -1.979588 4 O dzz
Vector 366 Occ=0.000000D+00 E= 6.746283D+01
MO Center= -2.7D+00, -6.8D-01, 3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.778572 1 O s 97 -4.760102 4 O s
6 4.108458 1 O s 2 -3.346731 1 O s
93 -3.340057 4 O s 89 2.804309 4 O s
14 -2.787543 1 O s 1 2.084043 1 O s
24 -1.944296 1 O dxx 27 -1.930865 1 O dyy
center of mass
--------------
x = -0.05162023 y = 0.02665772 z = -0.00574921
moments of inertia (a.u.)
------------------
772.178151545257 -592.109682496427 152.817282041137
-592.109682496427 2061.338054673820 1.964858792905
152.817282041137 1.964858792905 2773.296133372527
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.391602 0.695801 0.695801 0.000000
1 0 1 0 -0.189979 -0.094990 -0.094990 0.000000
1 0 0 1 0.307981 0.153990 0.153990 -0.000000
2 2 0 0 -44.154830 -573.646246 -573.646246 1103.137663
2 1 1 0 0.051063 -160.809414 -160.809414 321.669890
2 1 0 1 -3.289271 42.453381 42.453381 -88.196033
2 0 2 0 -42.288120 -233.003934 -233.003934 423.719748
2 0 1 1 -1.310699 1.214401 1.214401 -3.739501
2 0 0 2 -45.265163 -32.359415 -32.359415 19.453668
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.825490 -3.278700 -0.263302 0.002427 -0.010866 -0.007302
2 C -3.297263 -2.923715 0.561526 0.010698 0.001918 0.004150
3 C -2.409810 -0.184273 0.375634 0.010507 -0.027540 -0.002822
4 O -3.937125 1.578860 0.572505 -0.014585 0.029784 0.002640
5 C 0.347054 0.375520 0.054683 0.000982 0.001655 -0.000433
6 C 1.142856 2.905806 0.090965 -0.006497 -0.007065 0.000204
7 C 3.694250 3.518588 -0.205268 0.006164 0.000305 -0.000657
8 C 5.478341 1.611987 -0.544474 -0.001728 0.000877 0.000435
9 C 4.711773 -0.904335 -0.589525 0.002065 0.001744 -0.000550
10 C 2.161531 -1.525336 -0.286942 -0.008457 -0.000284 0.001499
11 H -6.848266 -2.045578 0.647244 -0.004539 0.005093 0.008498
12 H -2.138805 -4.182272 -0.584820 0.000969 -0.001433 -0.002434
13 H -3.186072 -3.505202 2.543338 -0.008316 0.000071 -0.001771
14 H -0.224475 4.422501 0.349612 -0.001327 0.007440 0.000547
15 H 4.290572 5.485660 -0.176563 0.002076 0.004101 -0.000116
16 H 7.464140 2.085495 -0.778611 0.003807 0.000881 -0.000377
17 H 6.100911 -2.394100 -0.866294 0.003433 -0.002895 -0.000787
18 H 1.670524 -3.513234 -0.347130 0.002319 -0.003788 -0.000724
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 61.96 |
----------------------------------------
| WALL | 0.04 | 62.37 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -460.25735523 0.0D+00 0.03217 0.00442 0.00000 0.00000 980.8
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 1.41976 0.00238
2 Stretch 1 11 0.97515 0.01013
3 Stretch 2 3 1.52699 0.00465
4 Stretch 2 12 1.08966 0.00278
5 Stretch 2 13 1.09452 -0.00216
6 Stretch 3 4 1.23878 0.03217
7 Stretch 3 5 1.49830 0.00346
8 Stretch 5 6 1.40376 0.00411
9 Stretch 5 10 1.40230 0.00269
10 Stretch 6 7 1.39736 0.00933
11 Stretch 6 14 1.08924 0.00643
12 Stretch 7 8 1.39337 0.00085
13 Stretch 7 15 1.08782 0.00453
14 Stretch 8 9 1.39220 0.00288
15 Stretch 8 16 1.08738 0.00393
16 Stretch 9 10 1.39816 0.00735
17 Stretch 9 17 1.08780 0.00452
18 Stretch 10 18 1.08403 0.00314
19 Bend 1 2 3 113.30421 0.00438
20 Bend 1 2 12 106.14837 -0.00124
21 Bend 1 2 13 107.94054 -0.00463
22 Bend 2 1 11 106.41351 -0.00190
23 Bend 2 3 4 120.59386 0.00644
24 Bend 2 3 5 119.63361 -0.00246
25 Bend 3 2 12 111.79945 -0.00159
26 Bend 3 2 13 108.18515 0.00167
27 Bend 3 5 6 118.62884 0.00144
28 Bend 3 5 10 122.64907 -0.00062
29 Bend 4 3 5 119.72817 -0.00397
30 Bend 5 6 7 120.64193 -0.00040
31 Bend 5 6 14 120.34952 0.00238
32 Bend 5 10 9 120.46885 -0.00004
33 Bend 5 10 18 122.39511 0.00176
34 Bend 6 5 10 118.72186 -0.00082
35 Bend 6 7 8 120.07213 -0.00009
36 Bend 6 7 15 120.05130 0.00049
37 Bend 7 6 14 119.00853 -0.00198
38 Bend 7 8 9 119.82447 0.00039
39 Bend 7 8 16 120.17334 -0.00018
40 Bend 8 7 15 119.87637 -0.00040
41 Bend 8 9 10 120.27026 0.00095
42 Bend 8 9 17 119.90515 -0.00077
43 Bend 9 8 16 120.00198 -0.00020
44 Bend 9 10 18 117.13364 -0.00173
45 Bend 10 9 17 119.82438 -0.00018
46 Bend 12 2 13 109.35018 0.00120
47 Torsion 1 2 3 4 29.12013 -0.00033
48 Torsion 1 2 3 5 -153.30883 -0.00037
49 Torsion 2 3 5 6 -174.97309 -0.00007
50 Torsion 2 3 5 10 5.20157 0.00004
51 Torsion 3 2 1 11 -51.82255 -0.00169
52 Torsion 3 5 6 7 -179.89113 0.00005
53 Torsion 3 5 6 14 0.05743 0.00006
54 Torsion 3 5 10 9 179.71063 -0.00012
55 Torsion 3 5 10 18 0.29068 0.00001
56 Torsion 4 3 2 12 149.01698 0.00001
57 Torsion 4 3 2 13 -90.51837 0.00161
58 Torsion 4 3 5 6 2.61919 0.00014
59 Torsion 4 3 5 10 -177.20615 0.00025
60 Torsion 5 3 2 12 -33.41199 -0.00004
61 Torsion 5 3 2 13 87.05267 0.00157
62 Torsion 5 6 7 8 0.08975 0.00007
63 Torsion 5 6 7 15 179.92376 0.00002
64 Torsion 5 10 9 8 0.25881 0.00010
65 Torsion 5 10 9 17 -179.57487 0.00008
66 Torsion 6 5 10 9 -0.11456 -0.00002
67 Torsion 6 5 10 18 -179.53450 0.00012
68 Torsion 6 7 8 9 0.05359 0.00001
69 Torsion 6 7 8 16 179.89210 -0.00003
70 Torsion 7 6 5 10 -0.05883 -0.00006
71 Torsion 7 8 9 10 -0.22692 -0.00009
72 Torsion 7 8 9 17 179.60662 -0.00007
73 Torsion 8 7 6 14 -179.85950 0.00005
74 Torsion 8 9 10 18 179.70846 -0.00001
75 Torsion 9 8 7 15 -179.78071 0.00006
76 Torsion 10 5 6 14 179.88973 -0.00004
77 Torsion 10 9 8 16 179.93429 -0.00005
78 Torsion 11 1 2 12 -174.89374 -0.00156
79 Torsion 11 1 2 13 67.95576 -0.00004
80 Torsion 14 6 7 15 -0.02548 -0.00000
81 Torsion 15 7 8 16 0.05779 0.00002
82 Torsion 16 8 9 17 -0.23216 -0.00003
83 Torsion 17 9 10 18 -0.12522 -0.00003
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.97402E-07
Largest S eigenvalue : 5.86749E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.97D-07 2.18D-06 2.99D-06 5.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 985.0
Time prior to 1st pass: 985.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2563747334 -9.44D+02 8.39D-04 2.46D-02 1018.9
d= 0,ls=0.0,diis 2 -460.2595948373 -3.22D-03 1.54D-04 1.64D-03 1052.7
d= 0,ls=0.0,diis 3 -460.2594791893 1.16D-04 9.10D-05 2.95D-03 1087.3
d= 0,ls=0.0,diis 4 -460.2597261936 -2.47D-04 2.53D-05 2.53D-04 1122.5
d= 0,ls=0.0,diis 5 -460.2597506298 -2.44D-05 7.28D-06 1.16D-05 1156.8
d= 0,ls=0.0,diis 6 -460.2597517265 -1.10D-06 2.59D-06 1.65D-06 1191.2
d= 0,ls=0.0,diis 7 -460.2597519025 -1.76D-07 8.04D-07 1.33D-07 1225.6
Total DFT energy = -460.259751902518
One electron energy = -1582.484365415571
Coulomb energy = 702.419346671672
Exchange-Corr. energy = -63.651036734291
Nuclear repulsion energy = 483.456303575673
Numeric. integr. density = 71.999966191162
Total iterative time = 240.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913439D+01
MO Center= -3.1D+00, -1.7D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552706 1 O s 2 0.463315 1 O s
10 0.034085 1 O s 43 0.026237 2 C s
Vector 2 Occ=2.000000D+00 E=-1.913075D+01
MO Center= -2.1D+00, 7.6D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552669 4 O s 89 0.463319 4 O s
97 0.042636 4 O s
Vector 3 Occ=2.000000D+00 E=-1.027434D+01
MO Center= -1.3D+00, -1.2D-01, 2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565211 3 C s 60 0.452963 3 C s
68 0.060055 3 C s 64 0.034474 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023609D+01
MO Center= -1.7D+00, -1.6D+00, 3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.452957 2 C s
39 0.067641 2 C s 43 0.036605 2 C s
35 0.030725 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020583D+01
MO Center= 2.6D-01, 1.2D-01, 1.7D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.547273 5 C s 118 0.438216 5 C s
262 0.140027 10 C s 263 0.112189 10 C s
126 0.049498 5 C s 217 -0.039384 8 C s
130 -0.036479 5 C s 122 0.035511 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020467D+01
MO Center= 1.1D+00, -7.5D-01, -1.4D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.546910 10 C s 263 0.438045 10 C s
117 -0.140099 5 C s 118 -0.112162 5 C s
267 0.039537 10 C s 271 0.038273 10 C s
217 0.031280 8 C s 188 -0.028424 7 C s
130 0.026716 5 C s 233 0.026180 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020169D+01
MO Center= 2.9D+00, 8.5D-01, -2.9D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561864 8 C s 205 0.450168 8 C s
213 0.052456 8 C s 217 -0.051228 8 C s
233 0.051254 9 C s 234 0.041164 9 C s
209 0.037706 8 C s 130 -0.034234 5 C s
175 0.032416 7 C s 176 0.026070 7 C s
Vector 8 Occ=2.000000D+00 E=-1.019845D+01
MO Center= 2.5D+00, -4.6D-01, -3.1D-01, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562085 9 C s 234 0.450325 9 C s
242 0.051604 9 C s 204 -0.050890 8 C s
205 -0.040688 8 C s 238 0.036639 9 C s
217 0.032981 8 C s 262 -0.026475 10 C s
Vector 9 Occ=2.000000D+00 E=-1.019712D+01
MO Center= 1.0D+00, 1.6D+00, -2.4D-03, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.465991 6 C s 147 0.373336 6 C s
175 0.318495 7 C s 176 0.255262 7 C s
155 0.034511 6 C s 151 0.033365 6 C s
184 0.029520 7 C s 217 0.027941 8 C s
Vector 10 Occ=2.000000D+00 E=-1.019647D+01
MO Center= 1.5D+00, 1.7D+00, -5.9D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.465593 7 C s 176 0.372955 7 C s
146 -0.319216 6 C s 147 -0.255598 6 C s
184 0.043932 7 C s 180 0.031442 7 C s
246 0.029815 9 C s 155 -0.029495 6 C s
188 -0.028330 7 C s 217 0.028395 8 C s
Vector 11 Occ=2.000000D+00 E=-1.071847D+00
MO Center= -1.9D+00, 1.9D-01, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.434079 4 O s 97 0.300642 4 O s
64 0.211486 3 C s 6 0.173077 1 O s
89 -0.149687 4 O s 10 0.110573 1 O s
88 -0.097224 4 O s 35 0.095546 2 C s
60 -0.093145 3 C s 68 0.083285 3 C s
Vector 12 Occ=2.000000D+00 E=-1.026832D+00
MO Center= -2.8D+00, -1.2D+00, 4.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483357 1 O s 10 0.304992 1 O s
93 -0.193727 4 O s 2 -0.162243 1 O s
97 -0.135044 4 O s 35 0.127452 2 C s
1 -0.105214 1 O s 291 0.085817 11 H s
89 0.066122 4 O s 36 -0.063116 2 C px
Vector 13 Occ=2.000000D+00 E=-8.830689D-01
MO Center= 1.4D+00, 4.5D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.219843 10 C s 122 0.217462 5 C s
151 0.205674 6 C s 209 0.202463 8 C s
238 0.200492 9 C s 180 0.194337 7 C s
118 -0.082617 5 C s 126 0.081345 5 C s
263 -0.079823 10 C s 234 -0.075357 9 C s
Vector 14 Occ=2.000000D+00 E=-7.890926D-01
MO Center= 9.3D-01, 2.7D-01, -5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.264666 5 C s 209 -0.253124 8 C s
180 -0.182973 7 C s 64 0.156382 3 C s
267 0.139311 10 C s 238 -0.122667 9 C s
35 0.115813 2 C s 93 -0.112786 4 O s
97 -0.103476 4 O s 118 -0.098896 5 C s
Vector 15 Occ=2.000000D+00 E=-7.719616D-01
MO Center= 1.5D+00, 5.0D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.277731 6 C s 238 -0.270817 9 C s
267 -0.224110 10 C s 180 0.220326 7 C s
242 -0.104342 9 C s 147 -0.102835 6 C s
234 0.100981 9 C s 155 0.097233 6 C s
263 0.082836 10 C s 176 -0.081961 7 C s
Vector 16 Occ=2.000000D+00 E=-7.292730D-01
MO Center= -9.7D-01, -8.3D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.357263 2 C s 64 0.165867 3 C s
6 -0.151159 1 O s 209 0.141552 8 C s
31 -0.124022 2 C s 43 -0.122689 2 C s
267 -0.113508 10 C s 10 -0.109283 1 O s
66 -0.104509 3 C py 39 0.100723 2 C s
Vector 17 Occ=2.000000D+00 E=-6.471479D-01
MO Center= 8.0D-01, 2.0D-01, -5.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.230285 8 C s 122 0.184905 5 C s
267 -0.169488 10 C s 64 0.157294 3 C s
35 -0.138188 2 C s 180 -0.131355 7 C s
43 0.118868 2 C s 65 0.104560 3 C px
151 -0.102759 6 C s 217 -0.095828 8 C s
Vector 18 Occ=2.000000D+00 E=-6.273290D-01
MO Center= 1.3D+00, 4.1D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.224622 9 C s 151 0.220762 6 C s
180 -0.185552 7 C s 267 -0.184872 10 C s
124 0.133443 5 C py 211 -0.128651 8 C py
120 0.094622 5 C py 207 -0.092307 8 C py
268 0.088206 10 C px 181 -0.086947 7 C px
Vector 19 Occ=2.000000D+00 E=-5.758106D-01
MO Center= 5.8D-02, -9.4D-02, -1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.230996 3 C s 93 -0.131953 4 O s
123 -0.130532 5 C px 97 -0.125250 4 O s
7 -0.113839 1 O px 153 0.104831 6 C py
122 -0.103350 5 C s 238 0.103632 9 C s
37 0.099210 2 C py 209 -0.093268 8 C s
Vector 20 Occ=2.000000D+00 E=-5.475912D-01
MO Center= -3.7D-01, -3.2D-01, 6.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.221043 2 C s 37 -0.133443 2 C py
74 0.128915 3 C py 73 0.109771 3 C px
8 -0.106991 1 O py 7 0.104069 1 O px
66 0.098454 3 C py 269 -0.093807 10 C py
65 0.091768 3 C px 33 -0.090080 2 C py
Vector 21 Occ=2.000000D+00 E=-5.150034D-01
MO Center= -6.3D-01, -3.6D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.149163 3 C s 38 -0.136849 2 C pz
7 0.132379 1 O px 97 -0.124923 4 O s
210 -0.112068 8 C px 312 -0.110393 13 H s
93 -0.108340 4 O s 43 -0.107202 2 C s
292 -0.098751 11 H s 342 -0.097485 16 H s
Vector 22 Occ=2.000000D+00 E=-4.922090D-01
MO Center= -2.9D-01, -3.3D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.226588 2 C s 130 -0.157269 5 C s
38 0.145563 2 C pz 312 0.130781 13 H s
73 0.127970 3 C px 74 0.117140 3 C py
268 0.111756 10 C px 37 -0.102841 2 C py
34 0.101254 2 C pz 66 0.099899 3 C py
Vector 23 Occ=2.000000D+00 E=-4.814733D-01
MO Center= 1.3D-01, 1.5D-01, -1.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.177981 2 C s 97 0.146086 4 O s
93 0.140732 4 O s 95 0.138828 4 O py
65 0.123922 3 C px 211 -0.123295 8 C py
124 -0.121823 5 C py 74 0.105925 3 C py
152 0.105670 6 C px 130 -0.102150 5 C s
Vector 24 Occ=2.000000D+00 E=-4.693268D-01
MO Center= 7.4D-01, -6.8D-03, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.158614 7 C py 122 0.145876 5 C s
269 0.128113 10 C py 332 0.115994 15 H s
36 -0.113875 2 C px 178 0.112436 7 C py
7 0.111492 1 O px 209 -0.105569 8 C s
210 0.103205 8 C px 302 -0.100119 12 H s
Vector 25 Occ=2.000000D+00 E=-4.546930D-01
MO Center= -6.5D-02, 7.4D-02, 7.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.149999 4 O px 240 0.145431 9 C py
153 0.143992 6 C py 97 -0.136632 4 O s
124 -0.125311 5 C py 211 -0.125793 8 C py
66 0.109499 3 C py 98 0.109846 4 O px
90 0.105450 4 O px 236 0.102866 9 C py
Vector 26 Occ=2.000000D+00 E=-4.454420D-01
MO Center= 1.1D+00, 4.9D-01, -8.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.158822 6 C px 239 0.159284 9 C px
322 -0.130559 14 H s 352 0.120499 17 H s
269 -0.119244 10 C py 182 -0.114304 7 C py
235 0.111593 9 C px 148 0.110845 6 C px
153 -0.106728 6 C py 268 -0.101996 10 C px
Vector 27 Occ=2.000000D+00 E=-4.295836D-01
MO Center= -9.6D-01, -2.4D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153747 1 O px 95 0.143331 4 O py
97 0.142860 4 O s 94 -0.131227 4 O px
302 -0.130289 12 H s 36 -0.127506 2 C px
65 0.117834 3 C px 11 0.114102 1 O px
217 0.113851 8 C s 37 0.104681 2 C py
Vector 28 Occ=2.000000D+00 E=-4.142855D-01
MO Center= -8.3D-01, -1.6D-01, 6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.188162 4 O pz 100 0.159282 4 O pz
67 0.156987 3 C pz 9 -0.136698 1 O pz
125 0.132235 5 C pz 92 0.127951 4 O pz
13 -0.111128 1 O pz 63 0.105397 3 C pz
10 0.103325 1 O s 71 0.100923 3 C pz
Vector 29 Occ=2.000000D+00 E=-3.845010D-01
MO Center= 1.1D+00, 3.3D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.118638 7 C px 239 0.114288 9 C px
210 -0.108658 8 C px 342 -0.105031 16 H s
212 0.101807 8 C pz 152 -0.101232 6 C px
8 0.100022 1 O py 10 -0.095485 1 O s
341 -0.090755 16 H s 268 -0.089829 10 C px
Vector 30 Occ=2.000000D+00 E=-3.799079D-01
MO Center= 8.5D-01, 5.3D-01, -8.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.168516 4 O pz 100 0.143158 4 O pz
152 -0.120205 6 C px 210 -0.119385 8 C px
241 -0.118675 9 C pz 183 -0.115217 7 C pz
92 0.114539 4 O pz 67 0.106645 3 C pz
212 -0.100832 8 C pz 268 -0.095174 10 C px
Vector 31 Occ=2.000000D+00 E=-3.684680D-01
MO Center= 1.1D+00, 4.9D-01, -9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.142757 5 C py 211 -0.142666 8 C py
153 -0.132849 6 C py 182 0.131579 7 C py
240 0.124494 9 C py 322 -0.119555 14 H s
269 -0.114442 10 C py 352 -0.108002 17 H s
43 -0.103453 2 C s 207 -0.102207 8 C py
Vector 32 Occ=2.000000D+00 E=-3.531668D-01
MO Center= -1.9D+00, -9.9D-01, -9.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.216320 1 O py 10 -0.191850 1 O s
72 -0.179829 3 C s 12 0.172643 1 O py
9 0.152455 1 O pz 4 0.151005 1 O py
217 0.143933 8 C s 96 0.127166 4 O pz
6 -0.126295 1 O s 38 -0.124098 2 C pz
Vector 33 Occ=2.000000D+00 E=-3.019829D-01
MO Center= -2.5D+00, -1.1D+00, 7.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276350 1 O pz 13 0.248992 1 O pz
8 -0.215500 1 O py 12 -0.204997 1 O py
5 0.190417 1 O pz 94 -0.150790 4 O px
4 -0.148479 1 O py 98 -0.142024 4 O px
95 -0.134931 4 O py 99 -0.124967 4 O py
Vector 34 Occ=2.000000D+00 E=-2.807770D-01
MO Center= 1.2D+00, 5.1D-01, -9.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.208304 7 C pz 270 -0.204861 10 C pz
125 -0.175654 5 C pz 274 -0.173620 10 C pz
187 0.171805 7 C pz 212 0.171152 8 C pz
216 0.140564 8 C pz 129 -0.138747 5 C pz
179 0.136884 7 C pz 266 -0.135196 10 C pz
Vector 35 Occ=2.000000D+00 E=-2.776784D-01
MO Center= 1.4D+00, 5.2D-01, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.224144 6 C pz 241 -0.223076 9 C pz
245 -0.187046 9 C pz 158 0.182662 6 C pz
150 0.147068 6 C pz 237 -0.146909 9 C pz
125 0.144173 5 C pz 212 -0.131193 8 C pz
129 0.115645 5 C pz 216 -0.108431 8 C pz
Vector 36 Occ=2.000000D+00 E=-2.674217D-01
MO Center= -1.8D+00, -1.6D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.283882 2 C s 95 0.221296 4 O py
99 0.214749 4 O py 94 0.212315 4 O px
130 -0.210318 5 C s 98 0.207541 4 O px
73 0.174401 3 C px 74 0.171880 3 C py
91 0.155678 4 O py 37 0.146234 2 C py
Vector 37 Occ=0.000000D+00 E=-7.852470D-02
MO Center= 1.2D-01, 3.1D-01, 5.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.304023 5 C pz 71 0.285973 3 C pz
216 0.237449 8 C pz 67 0.228078 3 C pz
100 -0.219754 4 O pz 162 -0.220080 6 C pz
96 -0.199178 4 O pz 220 0.197202 8 C pz
278 -0.189996 10 C pz 314 -0.180850 13 H s
Vector 38 Occ=0.000000D+00 E=-3.453605D-02
MO Center= 1.5D+00, 4.7D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.487186 10 C pz 249 -0.432560 9 C pz
191 0.406745 7 C pz 162 -0.328350 6 C pz
274 0.315136 10 C pz 187 0.309895 7 C pz
245 -0.296913 9 C pz 158 -0.289809 6 C pz
43 0.239876 2 C s 183 0.211383 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.512058D-02
MO Center= 2.1D+00, -6.7D-01, -6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.531037 2 C s 131 4.498161 5 C px
217 3.818531 8 C s 130 3.321405 5 C s
72 2.409737 3 C s 159 -2.299339 6 C s
246 -2.020145 9 C s 354 -1.909410 17 H s
188 -1.574043 7 C s 247 1.325659 9 C px
Vector 40 Occ=0.000000D+00 E=-1.778235D-03
MO Center= 3.4D-01, -2.5D-01, 4.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.992475 2 C s 344 1.985502 16 H s
218 -1.547331 8 C px 314 -1.510588 13 H s
188 -1.426530 7 C s 334 1.200273 15 H s
277 -0.909065 10 C py 159 -0.748091 6 C s
304 -0.743748 12 H s 364 -0.712579 18 H s
Vector 41 Occ=0.000000D+00 E= 4.343122D-03
MO Center= 1.2D+00, 3.8D-01, -1.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.585095 7 C s 334 -2.498132 15 H s
246 -2.326394 9 C s 354 2.140331 17 H s
364 1.981491 18 H s 247 -1.910673 9 C px
217 1.670510 8 C s 275 -1.622092 10 C s
190 1.553815 7 C py 219 -1.496961 8 C py
Vector 42 Occ=0.000000D+00 E= 1.435731D-02
MO Center= 1.6D+00, 5.5D-01, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.648728 5 C s 246 -3.503722 9 C s
131 3.168241 5 C px 344 2.759070 16 H s
72 2.684267 3 C s 218 -2.491196 8 C px
334 -2.230848 15 H s 277 -2.157056 10 C py
364 -2.166432 18 H s 190 1.940361 7 C py
Vector 43 Occ=0.000000D+00 E= 2.083964D-02
MO Center= -1.1D+00, -1.8D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 -2.779456 18 H s 130 2.606886 5 C s
72 2.572720 3 C s 246 -2.551670 9 C s
131 2.219287 5 C px 277 -2.209574 10 C py
334 -1.770849 15 H s 188 -1.680074 7 C s
73 1.567692 3 C px 344 1.451867 16 H s
Vector 44 Occ=0.000000D+00 E= 2.406600D-02
MO Center= -8.5D-02, -1.0D+00, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.257357 2 C s 314 -3.542436 13 H s
304 3.339537 12 H s 130 -3.008292 5 C s
218 2.524782 8 C px 344 -2.501224 16 H s
217 -1.948927 8 C s 46 1.925109 2 C pz
73 1.833527 3 C px 74 1.683760 3 C py
Vector 45 Occ=0.000000D+00 E= 2.930539D-02
MO Center= 1.3D+00, -1.1D-01, -1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.398193 9 C s 130 -5.418222 5 C s
161 -5.043891 6 C py 131 -4.797180 5 C px
354 4.494206 17 H s 324 4.440140 14 H s
72 -4.301037 3 C s 248 4.216956 9 C py
344 -3.268802 16 H s 218 3.055593 8 C px
Vector 46 Occ=0.000000D+00 E= 4.192013D-02
MO Center= 7.3D-01, 3.0D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.979923 9 C s 72 -7.832298 3 C s
131 -7.247132 5 C px 130 -7.146656 5 C s
161 -5.341678 6 C py 188 3.839899 7 C s
159 3.747404 6 C s 43 -3.708276 2 C s
275 3.184238 10 C s 334 -3.150098 15 H s
Vector 47 Occ=0.000000D+00 E= 5.209910D-02
MO Center= 9.4D-01, 1.1D+00, -4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.090225 5 C s 217 11.357038 8 C s
188 -9.183861 7 C s 159 -7.436402 6 C s
131 6.825347 5 C px 72 6.598655 3 C s
190 6.263427 7 C py 246 -5.617271 9 C s
334 -5.459496 15 H s 275 -4.923480 10 C s
Vector 48 Occ=0.000000D+00 E= 5.761995D-02
MO Center= 1.5D+00, 8.1D-02, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.928839 18 H s 354 -2.959846 17 H s
277 2.705165 10 C py 188 2.597885 7 C s
130 -2.556084 5 C s 43 2.337551 2 C s
72 -2.262860 3 C s 248 -2.255078 9 C py
314 -2.060461 13 H s 246 1.660424 9 C s
Vector 49 Occ=0.000000D+00 E= 6.360174D-02
MO Center= 3.8D-01, -7.6D-01, -9.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 6.748273 18 H s 43 6.676989 2 C s
217 6.422023 8 C s 354 -5.068574 17 H s
275 -4.913943 10 C s 304 -4.747961 12 H s
248 -4.466143 9 C py 159 -3.760900 6 C s
131 3.508343 5 C px 277 3.419199 10 C py
Vector 50 Occ=0.000000D+00 E= 7.181182D-02
MO Center= -5.3D-01, -8.4D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.703075 2 C s 131 11.474200 5 C px
159 -6.650465 6 C s 217 5.482215 8 C s
74 5.259412 3 C py 246 -5.032493 9 C s
188 -4.930681 7 C s 45 4.599861 2 C py
73 3.596517 3 C px 130 3.456770 5 C s
Vector 51 Occ=0.000000D+00 E= 8.214031D-02
MO Center= 9.4D-01, 2.9D-01, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.255724 2 C s 131 7.812811 5 C px
74 3.745401 3 C py 72 3.413524 3 C s
246 -3.282588 9 C s 188 -2.871796 7 C s
73 2.692022 3 C px 159 -2.661411 6 C s
45 2.557405 2 C py 364 -2.226662 18 H s
Vector 52 Occ=0.000000D+00 E= 9.654288D-02
MO Center= 5.6D-01, -1.2D-01, 9.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.480495 8 C s 159 -13.083362 6 C s
131 11.318617 5 C px 130 10.903939 5 C s
43 10.443054 2 C s 275 -9.376141 10 C s
188 -8.963738 7 C s 218 -6.176968 8 C px
73 5.356865 3 C px 190 5.364153 7 C py
Vector 53 Occ=0.000000D+00 E= 9.718251D-02
MO Center= 1.4D+00, -6.3D-01, 5.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.951071 5 C px 43 12.496045 2 C s
72 10.489335 3 C s 246 -9.285590 9 C s
130 9.237172 5 C s 73 7.225030 3 C px
364 -6.681739 18 H s 277 -5.776798 10 C py
188 -5.729482 7 C s 74 5.491006 3 C py
Vector 54 Occ=0.000000D+00 E= 1.006131D-01
MO Center= -9.9D-01, -3.9D-01, 2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.043168 8 C s 130 7.923895 5 C s
275 -7.289755 10 C s 248 -5.441834 9 C py
159 -4.973883 6 C s 218 -4.977568 8 C px
276 -3.850018 10 C px 160 -3.484122 6 C px
354 -3.475750 17 H s 44 -2.981081 2 C px
Vector 55 Occ=0.000000D+00 E= 1.048845D-01
MO Center= 1.2D+00, 4.5D-01, -8.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.412055 6 C s 73 6.303166 3 C px
43 5.229589 2 C s 188 -5.195148 7 C s
344 5.061735 16 H s 218 -3.984554 8 C px
45 3.898566 2 C py 304 2.806591 12 H s
275 -2.650370 10 C s 277 -2.659428 10 C py
Vector 56 Occ=0.000000D+00 E= 1.101216D-01
MO Center= 1.6D+00, 8.5D-01, -7.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.441722 15 H s 188 -5.625473 7 C s
277 -5.293510 10 C py 190 -5.218093 7 C py
218 -4.388318 8 C px 247 4.291188 9 C px
364 -4.217171 18 H s 130 3.450431 5 C s
72 3.289514 3 C s 344 3.123745 16 H s
Vector 57 Occ=0.000000D+00 E= 1.139307D-01
MO Center= 1.4D+00, -4.2D-02, -1.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.515157 5 C s 72 14.224969 3 C s
188 -12.012305 7 C s 246 -10.249717 9 C s
131 9.449900 5 C px 218 -8.623697 8 C px
159 -7.179842 6 C s 277 -6.551091 10 C py
344 6.563728 16 H s 161 6.247216 6 C py
Vector 58 Occ=0.000000D+00 E= 1.153360D-01
MO Center= 1.7D+00, 1.1D-01, 2.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 8.138561 7 C py 130 7.729024 5 C s
217 7.434159 8 C s 354 7.438491 17 H s
334 -6.560822 15 H s 43 -6.206226 2 C s
74 -5.298092 3 C py 247 -5.243051 9 C px
248 5.154007 9 C py 132 4.970657 5 C py
Vector 59 Occ=0.000000D+00 E= 1.195870D-01
MO Center= 8.0D-01, -9.0D-02, -6.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.100661 7 C s 364 9.877206 18 H s
219 -9.826969 8 C py 246 -9.371695 9 C s
277 8.527534 10 C py 275 -7.716634 10 C s
248 -7.559355 9 C py 217 6.132559 8 C s
73 -5.768440 3 C px 324 -5.588913 14 H s
Vector 60 Occ=0.000000D+00 E= 1.248783D-01
MO Center= 1.3D+00, -7.7D-03, -7.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.911515 9 C s 130 -15.573632 5 C s
217 -14.449139 8 C s 248 10.728350 9 C py
275 10.509686 10 C s 72 -9.308623 3 C s
131 -8.556142 5 C px 161 -8.291463 6 C py
219 8.128447 8 C py 43 6.810753 2 C s
Vector 61 Occ=0.000000D+00 E= 1.290160D-01
MO Center= 6.7D-01, -5.7D-02, 2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.287907 8 C s 130 19.177565 5 C s
43 -15.379761 2 C s 188 -15.159737 7 C s
218 -12.629747 8 C px 159 -11.395147 6 C s
190 10.965199 7 C py 275 -8.755704 10 C s
73 -8.049629 3 C px 276 -6.931795 10 C px
Vector 62 Occ=0.000000D+00 E= 1.312437D-01
MO Center= 5.9D-01, 9.0D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.699558 9 C s 130 -7.921662 5 C s
219 7.733288 8 C py 43 6.973376 2 C s
188 -6.850680 7 C s 275 6.660053 10 C s
72 -5.828841 3 C s 248 5.743864 9 C py
217 -5.059943 8 C s 189 -4.791046 7 C px
Vector 63 Occ=0.000000D+00 E= 1.362352D-01
MO Center= -9.3D-02, -1.0D+00, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.480129 9 C s 161 -8.153356 6 C py
304 -7.457083 12 H s 72 -7.013765 3 C s
248 5.955135 9 C py 131 -5.401753 5 C px
190 5.424368 7 C py 189 -5.172301 7 C px
314 4.940698 13 H s 73 -4.845821 3 C px
Vector 64 Occ=0.000000D+00 E= 1.413709D-01
MO Center= 1.6D-01, 3.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.136327 8 C s 159 -9.599973 6 C s
275 -9.596051 10 C s 43 -8.145739 2 C s
72 -7.362541 3 C s 130 7.283965 5 C s
188 -7.246433 7 C s 190 7.167470 7 C py
161 -6.940450 6 C py 189 -6.714316 7 C px
Vector 65 Occ=0.000000D+00 E= 1.486835D-01
MO Center= 1.9D-01, 6.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.774045 2 C s 217 -18.152711 8 C s
246 -13.503641 9 C s 131 11.910675 5 C px
74 11.262698 3 C py 161 10.881694 6 C py
73 10.735123 3 C px 190 -8.575899 7 C py
189 7.785682 7 C px 72 7.736677 3 C s
Vector 66 Occ=0.000000D+00 E= 1.525339D-01
MO Center= 3.3D-01, 5.1D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.594643 2 C s 74 9.710998 3 C py
131 9.256943 5 C px 73 9.196006 3 C px
246 -8.794429 9 C s 161 8.286595 6 C py
190 -7.009236 7 C py 45 6.899451 2 C py
324 -5.644700 14 H s 304 5.294397 12 H s
Vector 67 Occ=0.000000D+00 E= 1.595105D-01
MO Center= 3.4D-01, 3.9D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.118540 8 C s 275 -7.441267 10 C s
43 6.520950 2 C s 159 -5.627323 6 C s
246 -4.452813 9 C s 75 -4.244699 3 C pz
133 3.845102 5 C pz 248 -3.498422 9 C py
278 -3.248757 10 C pz 247 -2.653457 9 C px
Vector 68 Occ=0.000000D+00 E= 1.644521D-01
MO Center= 1.8D-01, -4.9D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.674678 8 C s 188 -8.037275 7 C s
248 -5.655977 9 C py 159 -5.557971 6 C s
219 5.521369 8 C py 277 5.500811 10 C py
275 -5.289086 10 C s 130 4.966084 5 C s
44 4.476010 2 C px 131 4.343365 5 C px
Vector 69 Occ=0.000000D+00 E= 1.675877D-01
MO Center= 3.1D-01, -3.1D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.648094 8 C s 246 -19.309221 9 C s
275 -19.077532 10 C s 43 16.998785 2 C s
159 -13.689015 6 C s 219 -9.308949 8 C py
247 -8.296165 9 C px 248 -8.318759 9 C py
74 8.100050 3 C py 188 7.390330 7 C s
Vector 70 Occ=0.000000D+00 E= 1.688948D-01
MO Center= 1.5D+00, 7.3D-01, -8.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.631691 2 C s 246 -12.523759 9 C s
188 12.407901 7 C s 217 -11.552886 8 C s
131 9.773029 5 C px 189 9.564035 7 C px
73 8.756569 3 C px 219 -8.586412 8 C py
334 -7.676236 15 H s 354 -7.194186 17 H s
Vector 71 Occ=0.000000D+00 E= 1.782793D-01
MO Center= -7.2D-01, -3.8D-01, -7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.909868 2 C s 159 -14.053836 6 C s
217 13.274862 8 C s 131 11.915267 5 C px
74 10.378313 3 C py 73 8.190910 3 C px
188 -7.978730 7 C s 275 -7.764401 10 C s
246 -4.761589 9 C s 45 4.605985 2 C py
Vector 72 Occ=0.000000D+00 E= 1.851502D-01
MO Center= -4.1D-02, 4.0D-01, 8.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.940533 7 C s 130 -42.161178 5 C s
72 -31.550992 3 C s 43 28.435407 2 C s
248 -15.102025 9 C py 132 -15.024876 5 C py
74 14.778329 3 C py 276 -13.161120 10 C px
219 -12.890698 8 C py 247 -10.815129 9 C px
Vector 73 Occ=0.000000D+00 E= 1.870413D-01
MO Center= 8.7D-01, -1.4D+00, -7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.202938 9 C s 364 17.050356 18 H s
217 16.406134 8 C s 131 -13.529158 5 C px
188 -12.981663 7 C s 219 12.214816 8 C py
72 -11.626666 3 C s 189 -11.616121 7 C px
277 11.039644 10 C py 218 -10.078511 8 C px
Vector 74 Occ=0.000000D+00 E= 2.012565D-01
MO Center= 5.6D-01, -1.7D-02, 6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.515571 9 C s 217 -21.628534 8 C s
275 19.504509 10 C s 219 18.928099 8 C py
130 -18.612701 5 C s 43 18.115128 2 C s
188 -14.650773 7 C s 248 13.833046 9 C py
74 10.760883 3 C py 189 -10.089409 7 C px
Vector 75 Occ=0.000000D+00 E= 2.106572D-01
MO Center= 8.7D-01, 1.5D-02, -7.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -61.689649 9 C s 130 59.301453 5 C s
217 53.393944 8 C s 72 36.837180 3 C s
275 -34.058627 10 C s 131 33.312545 5 C px
159 -24.138465 6 C s 219 -22.337600 8 C py
248 -18.677465 9 C py 161 18.062864 6 C py
Vector 76 Occ=0.000000D+00 E= 2.125940D-01
MO Center= 3.3D-01, 1.4D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.599749 8 C s 72 -19.972490 3 C s
275 -18.117326 10 C s 159 -11.736531 6 C s
161 -10.408384 6 C py 130 -9.922280 5 C s
247 -9.466413 9 C px 43 9.068540 2 C s
189 -8.906228 7 C px 248 -7.736048 9 C py
Vector 77 Occ=0.000000D+00 E= 2.187591D-01
MO Center= 7.2D-01, -4.3D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.116266 5 C s 131 16.253456 5 C px
72 14.343934 3 C s 246 -10.384543 9 C s
188 -7.658087 7 C s 132 7.058213 5 C py
247 6.590517 9 C px 161 5.841275 6 C py
189 5.743799 7 C px 354 -4.964289 17 H s
Vector 78 Occ=0.000000D+00 E= 2.197829D-01
MO Center= -1.0D+00, -4.0D-01, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.258823 8 C s 159 -24.813118 6 C s
43 20.222719 2 C s 275 -17.425937 10 C s
188 -16.793496 7 C s 189 -11.445709 7 C px
131 11.158615 5 C px 190 10.199410 7 C py
218 -10.086290 8 C px 160 -9.313128 6 C px
Vector 79 Occ=0.000000D+00 E= 2.269249D-01
MO Center= -7.5D-02, -3.2D-01, 5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.509932 2 C s 188 -44.944298 7 C s
131 42.853872 5 C px 159 -42.000812 6 C s
74 26.335644 3 C py 217 23.544607 8 C s
73 21.546087 3 C px 219 18.314492 8 C py
130 15.048525 5 C s 247 14.615754 9 C px
Vector 80 Occ=0.000000D+00 E= 2.376233D-01
MO Center= -6.0D-01, 1.8D-01, -9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 27.443154 9 C s 43 23.390780 2 C s
130 -21.474455 5 C s 72 -20.619471 3 C s
189 -16.916686 7 C px 74 15.445046 3 C py
219 14.785228 8 C py 159 -14.162946 6 C s
217 14.040254 8 C s 73 12.197129 3 C px
Vector 81 Occ=0.000000D+00 E= 2.604017D-01
MO Center= -4.7D-01, -2.4D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.809696 7 C s 130 -12.646347 5 C s
72 -12.283138 3 C s 43 8.495597 2 C s
217 6.731570 8 C s 276 -6.395414 10 C px
161 -5.516376 6 C py 247 -5.468349 9 C px
364 -4.484586 18 H s 219 -4.229356 8 C py
Vector 82 Occ=0.000000D+00 E= 2.638988D-01
MO Center= 2.3D-02, -4.2D-02, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.657912 8 C s 190 14.397575 7 C py
130 10.801698 5 C s 275 -10.319065 10 C s
159 -10.255120 6 C s 132 10.119184 5 C py
188 -9.196066 7 C s 160 -7.435426 6 C px
74 -7.361197 3 C py 334 -7.131460 15 H s
Vector 83 Occ=0.000000D+00 E= 2.648890D-01
MO Center= 1.4D+00, -3.4D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 61.428607 7 C s 246 -37.948831 9 C s
219 -31.583578 8 C py 130 -22.888659 5 C s
248 -22.933284 9 C py 277 19.361716 10 C py
247 -18.922249 9 C px 275 -18.627542 10 C s
218 16.173818 8 C px 159 15.691836 6 C s
Vector 84 Occ=0.000000D+00 E= 2.693583D-01
MO Center= 3.0D-01, -3.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 58.990198 8 C s 43 -30.139543 2 C s
275 -20.824158 10 C s 276 -18.801008 10 C px
72 -17.364385 3 C s 130 16.905221 5 C s
248 -16.224007 9 C py 73 -13.866367 3 C px
189 -12.127079 7 C px 159 -11.571339 6 C s
Vector 85 Occ=0.000000D+00 E= 2.790512D-01
MO Center= 8.8D-01, 6.3D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 40.171714 9 C s 72 -34.345567 3 C s
161 -22.549338 6 C py 217 22.130288 8 C s
131 -21.395115 5 C px 130 -21.284454 5 C s
189 -20.914956 7 C px 219 14.669150 8 C py
276 -13.649478 10 C px 73 -13.373320 3 C px
Vector 86 Occ=0.000000D+00 E= 2.827304D-01
MO Center= -7.1D-01, 1.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -29.500871 8 C s 72 27.614257 3 C s
188 -21.901761 7 C s 73 20.444141 3 C px
43 19.911651 2 C s 131 17.987929 5 C px
74 17.015768 3 C py 160 16.717946 6 C px
247 16.772663 9 C px 276 16.527410 10 C px
Vector 87 Occ=0.000000D+00 E= 2.928793D-01
MO Center= 8.3D-01, 3.7D-01, 8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.180350 6 C s 43 16.656958 2 C s
188 -16.618384 7 C s 247 11.984819 9 C px
73 10.512536 3 C px 218 -10.523191 8 C px
190 9.916103 7 C py 131 9.658495 5 C px
72 9.443192 3 C s 74 8.262481 3 C py
Vector 88 Occ=0.000000D+00 E= 3.004231D-01
MO Center= -1.1D+00, 5.1D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.530162 2 C s 217 -19.809819 8 C s
73 14.232633 3 C px 74 14.288360 3 C py
246 -13.521236 9 C s 72 13.237320 3 C s
190 -13.185583 7 C py 131 12.537110 5 C px
161 11.964346 6 C py 276 8.275378 10 C px
Vector 89 Occ=0.000000D+00 E= 3.065091D-01
MO Center= -6.1D-01, -5.0D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.471419 8 C s 275 -16.075804 10 C s
218 -11.668411 8 C px 276 -11.361589 10 C px
73 -10.583675 3 C px 43 -10.381076 2 C s
248 -10.215253 9 C py 160 -9.483900 6 C px
72 -8.599674 3 C s 74 -7.855887 3 C py
Vector 90 Occ=0.000000D+00 E= 3.108208D-01
MO Center= -1.8D+00, -8.2D-02, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 22.897548 9 C s 131 -19.512981 5 C px
43 -18.660418 2 C s 74 -16.906503 3 C py
72 -14.963822 3 C s 159 10.896738 6 C s
130 -8.389515 5 C s 161 -8.178333 6 C py
73 -7.026130 3 C px 160 -5.981388 6 C px
Vector 91 Occ=0.000000D+00 E= 3.199018D-01
MO Center= 3.9D-01, 1.4D-03, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.785666 2 C s 188 19.827714 7 C s
246 -17.977866 9 C s 190 -15.264062 7 C py
248 -12.489885 9 C py 130 -12.177582 5 C s
74 9.209291 3 C py 73 8.359905 3 C px
334 7.925585 15 H s 219 -7.571322 8 C py
Vector 92 Occ=0.000000D+00 E= 3.294619D-01
MO Center= -1.6D-02, 3.3D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.095096 5 C s 246 -19.349349 9 C s
72 15.991461 3 C s 74 -12.434704 3 C py
217 12.378949 8 C s 43 -11.922553 2 C s
219 -10.502158 8 C py 189 10.251136 7 C px
218 -9.837759 8 C px 275 -9.288919 10 C s
Vector 93 Occ=0.000000D+00 E= 3.385688D-01
MO Center= 2.0D-01, 4.1D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.962886 8 C s 248 -23.619972 9 C py
188 21.910393 7 C s 72 -18.235357 3 C s
275 -18.079311 10 C s 276 -17.632446 10 C px
132 -15.098679 5 C py 277 13.972496 10 C py
160 -13.008829 6 C px 74 12.389481 3 C py
Vector 94 Occ=0.000000D+00 E= 3.420445D-01
MO Center= 1.3D-01, 7.1D-02, 3.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.614891 8 C s 72 -16.160843 3 C s
246 16.166107 9 C s 218 -14.515086 8 C px
159 -13.849718 6 C s 161 -13.026197 6 C py
190 12.876399 7 C py 276 -12.274314 10 C px
277 -10.850484 10 C py 189 -9.818599 7 C px
Vector 95 Occ=0.000000D+00 E= 3.522416D-01
MO Center= -3.0D-02, -4.0D-02, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.138045 2 C s 74 22.383428 3 C py
130 -20.836998 5 C s 217 -20.793340 8 C s
73 18.593089 3 C px 161 10.551226 6 C py
276 9.347159 10 C px 132 -8.839551 5 C py
248 7.663668 9 C py 190 -7.488442 7 C py
Vector 96 Occ=0.000000D+00 E= 3.609144D-01
MO Center= -6.2D-01, -3.9D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.704570 8 C s 72 -28.801799 3 C s
276 -17.427752 10 C px 160 -16.143451 6 C px
275 -15.185966 10 C s 246 13.235629 9 C s
161 -12.784351 6 C py 73 -12.652294 3 C px
190 11.402919 7 C py 74 -9.835993 3 C py
Vector 97 Occ=0.000000D+00 E= 3.751405D-01
MO Center= -3.7D-01, -4.2D-01, 9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.037237 2 C s 246 7.790207 9 C s
190 6.341936 7 C py 159 -6.112181 6 C s
219 5.471374 8 C py 188 -5.422501 7 C s
74 5.253776 3 C py 217 4.883517 8 C s
68 4.234210 3 C s 213 4.244279 8 C s
Vector 98 Occ=0.000000D+00 E= 3.839608D-01
MO Center= -1.4D+00, 2.0D-01, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.086805 8 C s 159 -17.542937 6 C s
73 13.827003 3 C px 43 13.227056 2 C s
131 13.109435 5 C px 74 12.305073 3 C py
275 -12.024810 10 C s 246 -11.316186 9 C s
14 9.120833 1 O s 130 8.508664 5 C s
Vector 99 Occ=0.000000D+00 E= 3.978188D-01
MO Center= -2.2D+00, -1.2D+00, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.828136 2 C s 130 -18.653640 5 C s
74 16.984813 3 C py 73 14.668777 3 C px
131 12.777254 5 C px 14 -11.236021 1 O s
159 -10.574283 6 C s 304 -8.841529 12 H s
364 7.598710 18 H s 188 6.882246 7 C s
Vector 100 Occ=0.000000D+00 E= 4.106536D-01
MO Center= 1.5D+00, 3.4D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 28.364990 5 C px 130 26.934080 5 C s
246 -27.032671 9 C s 72 21.242594 3 C s
217 18.982848 8 C s 161 14.673687 6 C py
159 -14.452632 6 C s 275 -11.873242 10 C s
43 11.523564 2 C s 188 -10.019051 7 C s
Vector 101 Occ=0.000000D+00 E= 4.315061D-01
MO Center= 8.3D-01, 2.4D-01, -9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.060683 2 C s 246 -8.000428 9 C s
271 6.722510 10 C s 131 6.079285 5 C px
132 5.797991 5 C py 155 -5.590027 6 C s
276 4.747345 10 C px 184 -4.559202 7 C s
44 4.432345 2 C px 101 3.849100 4 O s
Vector 102 Occ=0.000000D+00 E= 4.386439D-01
MO Center= 1.8D+00, 4.2D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.352568 2 C s 217 -11.458748 8 C s
276 10.020955 10 C px 72 9.555776 3 C s
73 7.583757 3 C px 74 7.423714 3 C py
131 7.143298 5 C px 160 6.600662 6 C px
188 -6.244515 7 C s 242 -5.999720 9 C s
Vector 103 Occ=0.000000D+00 E= 4.452821D-01
MO Center= 1.1D+00, 4.6D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.236919 8 C s 43 9.521066 2 C s
130 -7.801993 5 C s 74 7.086918 3 C py
364 6.207276 18 H s 188 4.863325 7 C s
73 4.623416 3 C px 126 4.584469 5 C s
161 4.465197 6 C py 277 3.722493 10 C py
Vector 104 Occ=0.000000D+00 E= 4.533677D-01
MO Center= 7.9D-01, 3.2D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.141120 5 C px 14 -4.683741 1 O s
39 4.548486 2 C s 246 -3.571894 9 C s
73 -3.509416 3 C px 43 3.472307 2 C s
155 -3.265731 6 C s 132 3.178924 5 C py
217 3.097020 8 C s 101 2.523485 4 O s
Vector 105 Occ=0.000000D+00 E= 4.683335D-01
MO Center= -3.3D-01, -2.6D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -10.546795 9 C s 188 10.066181 7 C s
219 -6.957428 8 C py 39 -6.417029 2 C s
248 -5.487833 9 C py 43 -5.155696 2 C s
189 5.134144 7 C px 101 4.994135 4 O s
159 4.775252 6 C s 190 -4.794685 7 C py
Vector 106 Occ=0.000000D+00 E= 4.711957D-01
MO Center= -1.0D+00, -9.1D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.954283 2 C s 217 -11.482511 8 C s
130 -10.472820 5 C s 74 8.642743 3 C py
73 7.815150 3 C px 68 6.709182 3 C s
188 6.337995 7 C s 45 6.148273 2 C py
304 6.154408 12 H s 39 -5.758735 2 C s
Vector 107 Occ=0.000000D+00 E= 4.878479D-01
MO Center= 5.3D-01, 3.0D-01, -4.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.505053 5 C s 43 -30.292715 2 C s
72 21.352558 3 C s 188 -13.532366 7 C s
246 -13.338109 9 C s 74 -11.758352 3 C py
277 -8.713581 10 C py 189 8.168846 7 C px
131 7.790624 5 C px 364 -7.660391 18 H s
Vector 108 Occ=0.000000D+00 E= 4.938843D-01
MO Center= 7.8D-01, -3.3D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.054855 9 C s 271 8.746738 10 C s
131 -8.598245 5 C px 217 -8.206644 8 C s
242 -7.888541 9 C s 43 -7.166220 2 C s
218 -6.173555 8 C px 130 -5.353110 5 C s
364 4.868172 18 H s 344 4.617678 16 H s
Vector 109 Occ=0.000000D+00 E= 4.988095D-01
MO Center= 8.6D-01, 5.5D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.324220 7 C s 217 11.598430 8 C s
131 -10.238654 5 C px 275 -9.812434 10 C s
155 9.223361 6 C s 72 -8.986501 3 C s
132 -7.224225 5 C py 276 -6.666053 10 C px
248 -6.440456 9 C py 130 -6.393985 5 C s
Vector 110 Occ=0.000000D+00 E= 5.099724D-01
MO Center= 5.8D-01, 7.5D-02, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.705151 8 C s 43 -12.474361 2 C s
74 -11.246352 3 C py 275 -10.758406 10 C s
130 10.134588 5 C s 188 -8.510658 7 C s
68 -8.064646 3 C s 73 -7.371086 3 C px
160 -7.046465 6 C px 39 6.859632 2 C s
Vector 111 Occ=0.000000D+00 E= 5.161318D-01
MO Center= 1.5D+00, 2.9D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.564204 7 C s 43 12.682748 2 C s
130 -12.702543 5 C s 72 -8.205745 3 C s
248 -6.721611 9 C py 277 5.251735 10 C py
74 4.961130 3 C py 219 -4.936548 8 C py
213 4.764595 8 C s 184 -4.112008 7 C s
Vector 112 Occ=0.000000D+00 E= 5.169775D-01
MO Center= 1.3D+00, -1.9D-01, -4.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.468622 7 C s 130 10.751870 5 C s
72 8.212926 3 C s 43 -8.138475 2 C s
277 -5.361460 10 C py 248 4.883364 9 C py
39 -3.742859 2 C s 275 3.354663 10 C s
161 3.257221 6 C py 364 -3.226611 18 H s
Vector 113 Occ=0.000000D+00 E= 5.232602D-01
MO Center= 4.4D-01, 3.0D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.430667 8 C s 72 -8.531969 3 C s
246 7.093167 9 C s 161 -5.736226 6 C py
275 -5.727145 10 C s 39 5.501216 2 C s
190 5.439123 7 C py 68 -5.393534 3 C s
248 -5.177204 9 C py 189 -4.510281 7 C px
Vector 114 Occ=0.000000D+00 E= 5.406760D-01
MO Center= 3.5D-01, 1.5D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.127129 9 C s 72 -6.938673 3 C s
131 -5.582535 5 C px 217 5.453097 8 C s
73 -4.396066 3 C px 161 -4.290961 6 C py
189 -4.093590 7 C px 276 -3.931138 10 C px
68 -3.898672 3 C s 130 -3.873045 5 C s
Vector 115 Occ=0.000000D+00 E= 5.519549D-01
MO Center= -8.5D-01, -9.4D-01, -2.9D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.269916 2 C s 131 12.766249 5 C px
74 11.122903 3 C py 73 9.546639 3 C px
246 -9.430922 9 C s 39 8.629676 2 C s
159 -7.973215 6 C s 72 7.008660 3 C s
45 4.468390 2 C py 276 4.446528 10 C px
Vector 116 Occ=0.000000D+00 E= 5.626553D-01
MO Center= 7.5D-01, 3.1D-01, 3.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.155122 7 C s 304 3.546670 12 H s
72 -2.936987 3 C s 75 -2.848200 3 C pz
39 -2.590609 2 C s 68 2.392132 3 C s
46 2.324803 2 C pz 130 -2.318278 5 C s
217 2.181920 8 C s 74 2.131785 3 C py
Vector 117 Occ=0.000000D+00 E= 5.725730D-01
MO Center= -9.3D-01, -6.1D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.048145 8 C s 39 -12.374773 2 C s
246 11.365601 9 C s 72 -10.038022 3 C s
159 -7.812651 6 C s 190 6.980382 7 C py
188 -6.838211 7 C s 189 -6.788753 7 C px
161 -6.403233 6 C py 275 -6.225379 10 C s
Vector 118 Occ=0.000000D+00 E= 5.824929D-01
MO Center= -1.0D+00, -8.1D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.261592 3 C s 246 -12.690987 9 C s
130 9.766880 5 C s 217 -8.833980 8 C s
68 -7.684345 3 C s 161 7.405451 6 C py
155 6.891560 6 C s 184 -6.550483 7 C s
189 6.301572 7 C px 43 -5.383095 2 C s
Vector 119 Occ=0.000000D+00 E= 5.904600D-01
MO Center= 4.0D-01, 2.9D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.302590 2 C s 74 6.272693 3 C py
159 -5.728268 6 C s 130 -4.215853 5 C s
73 3.862265 3 C px 217 3.546935 8 C s
68 -3.213678 3 C s 189 -3.169396 7 C px
72 -2.877654 3 C s 39 2.602075 2 C s
Vector 120 Occ=0.000000D+00 E= 5.974359D-01
MO Center= 5.9D-01, -1.9D-01, 7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.940368 2 C s 217 -18.474122 8 C s
74 12.148540 3 C py 73 11.779891 3 C px
39 10.274807 2 C s 130 -9.885418 5 C s
131 8.046463 5 C px 184 -7.895888 7 C s
213 7.675903 8 C s 276 7.047504 10 C px
Vector 121 Occ=0.000000D+00 E= 6.037902D-01
MO Center= 1.4D-01, -1.7D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.826114 9 C s 43 -13.297945 2 C s
72 -10.065523 3 C s 73 -9.899738 3 C px
74 -9.808976 3 C py 242 -8.376839 9 C s
68 7.672593 3 C s 131 -6.942129 5 C px
161 -6.751806 6 C py 271 6.423119 10 C s
Vector 122 Occ=0.000000D+00 E= 6.102932D-01
MO Center= 1.4D+00, 2.8D-01, -3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.395137 8 C s 213 -10.646954 8 C s
242 7.825280 9 C s 184 7.666398 7 C s
72 -6.939323 3 C s 275 -6.330428 10 C s
276 -6.111248 10 C px 159 -5.665960 6 C s
271 -5.376285 10 C s 189 -4.760923 7 C px
Vector 123 Occ=0.000000D+00 E= 6.208476D-01
MO Center= 1.4D+00, 3.0D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.875022 8 C s 130 22.490646 5 C s
246 -19.103499 9 C s 131 17.335339 5 C px
275 -15.424174 10 C s 159 -13.125097 6 C s
248 -11.018633 9 C py 72 10.169466 3 C s
242 8.500706 9 C s 126 -7.643551 5 C s
Vector 124 Occ=0.000000D+00 E= 6.258543D-01
MO Center= 7.0D-01, -1.3D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.427011 7 C s 246 -19.062514 9 C s
217 -17.774787 8 C s 219 -15.330076 8 C py
159 13.479877 6 C s 189 13.056283 7 C px
247 -9.672657 9 C px 218 7.308640 8 C px
276 6.923814 10 C px 242 -6.398930 9 C s
Vector 125 Occ=0.000000D+00 E= 6.340753D-01
MO Center= 1.2D+00, 1.1D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.072797 8 C s 184 9.679578 7 C s
275 -9.584107 10 C s 159 -9.223652 6 C s
213 -7.482001 8 C s 271 7.392655 10 C s
188 -5.388784 7 C s 190 5.324074 7 C py
160 -4.717916 6 C px 130 4.692894 5 C s
Vector 126 Occ=0.000000D+00 E= 6.375791D-01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.245212 8 C s 43 22.624525 2 C s
159 -19.794474 6 C s 131 14.282121 5 C px
275 -13.504122 10 C s 213 -12.474779 8 C s
246 -12.206412 9 C s 74 10.119776 3 C py
73 10.026285 3 C px 188 -8.457761 7 C s
Vector 127 Occ=0.000000D+00 E= 6.416452D-01
MO Center= 4.5D-01, -9.8D-02, -6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.324838 7 C s 72 -18.359303 3 C s
217 15.102282 8 C s 219 -11.472596 8 C py
248 -11.527047 9 C py 276 -10.874616 10 C px
275 -10.739528 10 C s 130 -10.592977 5 C s
271 -10.390898 10 C s 247 -9.831947 9 C px
Vector 128 Occ=0.000000D+00 E= 6.506044D-01
MO Center= 8.9D-01, 3.1D-01, 7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.689951 7 C s 131 -6.170773 5 C px
155 5.385022 6 C s 72 -5.163374 3 C s
130 -4.625852 5 C s 43 -4.357197 2 C s
184 -4.210717 7 C s 213 -3.981874 8 C s
219 -3.434183 8 C py 133 3.343516 5 C pz
Vector 129 Occ=0.000000D+00 E= 6.573453D-01
MO Center= 9.8D-01, -2.4D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.212115 5 C s 217 15.488763 8 C s
188 -15.209490 7 C s 72 12.253113 3 C s
277 -11.992849 10 C py 43 -10.503074 2 C s
159 -9.648069 6 C s 218 -9.641338 8 C px
126 -9.517613 5 C s 213 -9.008763 8 C s
Vector 130 Occ=0.000000D+00 E= 6.713083D-01
MO Center= 1.7D+00, 4.1D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.002197 8 C s 130 23.637554 5 C s
246 -13.952879 9 C s 43 -12.835230 2 C s
275 -12.482359 10 C s 218 -12.190527 8 C px
159 -10.200855 6 C s 72 9.928091 3 C s
188 -9.513415 7 C s 131 8.795605 5 C px
Vector 131 Occ=0.000000D+00 E= 6.723953D-01
MO Center= 1.6D+00, 1.4D+00, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.487012 8 C s 130 37.977087 5 C s
131 25.753729 5 C px 188 -22.882553 7 C s
159 -21.690087 6 C s 275 -19.755398 10 C s
218 -17.667509 8 C px 246 -16.384056 9 C s
190 15.992906 7 C py 72 12.338876 3 C s
Vector 132 Occ=0.000000D+00 E= 6.766910D-01
MO Center= 1.2D+00, 1.2D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.300724 9 C s 248 12.570031 9 C py
217 -11.722520 8 C s 275 10.488703 10 C s
131 -9.958599 5 C px 242 -9.521873 9 C s
184 8.036337 7 C s 43 -7.426073 2 C s
190 7.083448 7 C py 188 -6.329046 7 C s
Vector 133 Occ=0.000000D+00 E= 6.786211D-01
MO Center= 4.7D-01, 7.5D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.337079 9 C s 161 -16.150232 6 C py
190 14.456959 7 C py 188 -13.536678 7 C s
248 12.449457 9 C py 155 -11.227451 6 C s
277 -10.708475 10 C py 132 10.537347 5 C py
324 7.871346 14 H s 219 7.421951 8 C py
Vector 134 Occ=0.000000D+00 E= 6.891585D-01
MO Center= 5.4D-01, 2.1D-01, 5.3D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -9.266508 9 C s 72 8.934188 3 C s
130 8.132891 5 C s 43 -8.077671 2 C s
126 -5.126336 5 C s 161 4.672709 6 C py
68 4.645841 3 C s 189 4.650594 7 C px
190 -4.394405 7 C py 217 -4.332426 8 C s
Vector 135 Occ=0.000000D+00 E= 7.007619D-01
MO Center= -1.3D+00, -7.8D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.152983 2 C s 68 12.701646 3 C s
39 -11.795699 2 C s 72 10.106814 3 C s
217 -9.080985 8 C s 276 8.133832 10 C px
246 -7.450598 9 C s 131 7.283967 5 C px
271 7.068966 10 C s 73 6.778760 3 C px
Vector 136 Occ=0.000000D+00 E= 7.071922D-01
MO Center= 5.4D-01, -6.3D-02, -7.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.006636 2 C s 74 15.377474 3 C py
131 12.603305 5 C px 73 12.174674 3 C px
126 -10.799022 5 C s 246 -9.245714 9 C s
217 -7.195383 8 C s 161 6.809851 6 C py
271 -6.221323 10 C s 159 -6.039604 6 C s
Vector 137 Occ=0.000000D+00 E= 7.193227D-01
MO Center= 2.7D-01, 1.2D-01, -1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.600677 3 C s 126 -8.695991 5 C s
188 -5.637349 7 C s 217 5.585684 8 C s
246 5.371380 9 C s 43 4.932814 2 C s
159 -4.380540 6 C s 213 -3.764488 8 C s
219 3.497882 8 C py 189 -3.452038 7 C px
Vector 138 Occ=0.000000D+00 E= 7.230386D-01
MO Center= 7.8D-01, 4.3D-01, -3.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -15.911699 9 C s 43 15.186095 2 C s
131 10.176760 5 C px 72 9.232409 3 C s
217 -8.323882 8 C s 188 6.667980 7 C s
276 6.233977 10 C px 39 5.992529 2 C s
189 6.017515 7 C px 73 5.753286 3 C px
Vector 139 Occ=0.000000D+00 E= 7.286245D-01
MO Center= -2.0D-01, 3.1D-01, 1.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.285483 6 C s 43 9.184805 2 C s
217 -8.741635 8 C s 184 -8.436494 7 C s
68 -7.829699 3 C s 271 -7.633365 10 C s
126 7.474843 5 C s 188 6.434708 7 C s
74 6.386111 3 C py 161 6.007160 6 C py
Vector 140 Occ=0.000000D+00 E= 7.597803D-01
MO Center= 8.2D-01, 3.5D-01, 3.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.605024 9 C s 72 -6.784855 3 C s
155 -4.925943 6 C s 131 -4.681170 5 C px
217 4.371165 8 C s 161 -4.062068 6 C py
74 -3.662206 3 C py 130 -3.612732 5 C s
73 -3.483588 3 C px 39 3.438879 2 C s
Vector 141 Occ=0.000000D+00 E= 7.741575D-01
MO Center= 1.7D+00, 6.2D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.927328 10 C s 155 -13.490649 6 C s
184 13.191742 7 C s 126 13.031453 5 C s
242 12.434696 9 C s 213 -12.072131 8 C s
217 -7.999136 8 C s 190 -6.862171 7 C py
218 6.678228 8 C px 275 5.284431 10 C s
Vector 142 Occ=0.000000D+00 E= 7.852770D-01
MO Center= 5.2D-01, -6.1D-02, -2.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.221439 5 C px 188 -7.143449 7 C s
72 6.065195 3 C s 68 -5.679724 3 C s
130 4.835844 5 C s 43 3.892631 2 C s
247 3.744199 9 C px 127 -3.600090 5 C px
272 -3.455098 10 C px 242 3.241973 9 C s
Vector 143 Occ=0.000000D+00 E= 7.919085D-01
MO Center= 1.4D+00, 2.8D-01, -1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.813395 9 C s 188 -12.197961 7 C s
219 8.187987 8 C py 215 -7.949430 8 C py
185 7.347582 7 C px 243 -6.299443 9 C px
275 5.866923 10 C s 248 5.617094 9 C py
272 -5.354385 10 C px 244 -4.941926 9 C py
Vector 144 Occ=0.000000D+00 E= 7.971385D-01
MO Center= 2.0D-01, 2.3D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.174468 2 C s 159 -5.849382 6 C s
69 5.221925 3 C px 217 4.520621 8 C s
131 4.288653 5 C px 97 3.882171 4 O s
74 3.781398 3 C py 157 3.670714 6 C py
101 3.548662 4 O s 185 3.041896 7 C px
Vector 145 Occ=0.000000D+00 E= 8.191966D-01
MO Center= 1.2D-01, -8.6D-02, 7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.896760 5 C s 43 -9.052094 2 C s
72 8.282972 3 C s 39 -6.468523 2 C s
126 6.034295 5 C s 246 -5.247875 9 C s
188 -4.160854 7 C s 74 -3.913520 3 C py
161 3.646904 6 C py 213 -3.631866 8 C s
Vector 146 Occ=0.000000D+00 E= 8.503716D-01
MO Center= -2.6D-01, -5.3D-01, -1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 6.890853 10 C px 128 -6.247839 5 C py
217 5.718840 8 C s 39 -4.716913 2 C s
155 4.318159 6 C s 156 -4.280662 6 C px
242 -3.902230 9 C s 101 3.772258 4 O s
244 3.109047 9 C py 70 -2.995538 3 C py
Vector 147 Occ=0.000000D+00 E= 8.931977D-01
MO Center= -5.4D-01, -5.1D-01, 7.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.089520 2 C s 126 15.816151 5 C s
43 -12.978003 2 C s 217 11.475830 8 C s
68 -11.003460 3 C s 74 -8.571188 3 C py
73 -7.991634 3 C px 155 -6.721705 6 C s
246 5.762538 9 C s 131 -5.615492 5 C px
Vector 148 Occ=0.000000D+00 E= 9.071926D-01
MO Center= 4.5D-01, -2.4D-01, -4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.668368 8 C s 155 5.487505 6 C s
68 4.962936 3 C s 128 -4.957685 5 C py
157 -4.310525 6 C py 126 -4.268463 5 C s
271 -3.728787 10 C s 101 -3.098400 4 O s
244 3.105685 9 C py 130 -2.741816 5 C s
Vector 149 Occ=0.000000D+00 E= 9.311741D-01
MO Center= 5.1D-02, -1.4D-01, 5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.800284 5 C py 155 -11.458653 6 C s
271 10.902498 10 C s 126 -9.783232 5 C s
69 6.942277 3 C px 217 -6.618592 8 C s
186 -5.292595 7 C py 184 5.189399 7 C s
70 -5.139049 3 C py 214 5.158956 8 C px
Vector 150 Occ=0.000000D+00 E= 9.364947D-01
MO Center= 1.3D+00, 4.3D-01, 1.1D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.464462 10 C s 155 -10.259699 6 C s
128 9.190926 5 C py 157 6.503806 6 C py
242 -5.778915 9 C s 70 -5.002590 3 C py
273 4.951401 10 C py 244 -4.876189 9 C py
186 -4.039828 7 C py 68 -3.623076 3 C s
Vector 151 Occ=0.000000D+00 E= 9.403746D-01
MO Center= -3.2D-01, -1.8D-01, 8.9D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.101960 5 C py 39 -3.501761 2 C s
130 2.605870 5 C s 186 2.464244 7 C py
70 -2.404668 3 C py 246 -2.395389 9 C s
43 -2.204691 2 C s 131 2.210846 5 C px
101 2.174871 4 O s 217 2.100889 8 C s
Vector 152 Occ=0.000000D+00 E= 9.464283D-01
MO Center= -4.7D-01, -2.5D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.149252 5 C px 188 5.132563 7 C s
128 -4.815475 5 C py 68 4.676142 3 C s
70 4.681952 3 C py 72 -4.364918 3 C s
271 -4.367638 10 C s 131 -4.189163 5 C px
130 -3.535472 5 C s 217 3.306945 8 C s
Vector 153 Occ=0.000000D+00 E= 9.772371D-01
MO Center= 3.7D-01, -2.2D-01, 5.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.414980 9 C s 272 -4.322398 10 C px
248 4.262123 9 C py 156 3.943272 6 C px
242 3.877340 9 C s 188 -3.224067 7 C s
190 3.195947 7 C py 132 3.023806 5 C py
128 2.924290 5 C py 217 -2.922344 8 C s
Vector 154 Occ=0.000000D+00 E= 1.000796D+00
MO Center= 4.9D-01, 1.2D-01, 6.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.186403 2 C s 72 7.764397 3 C s
68 -7.687993 3 C s 246 -7.387282 9 C s
43 6.792250 2 C s 131 6.620535 5 C px
217 -5.292431 8 C s 271 -5.150698 10 C s
70 4.256282 3 C py 213 -4.215420 8 C s
Vector 155 Occ=0.000000D+00 E= 1.013566D+00
MO Center= 1.0D-01, -1.2D-01, 6.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.342333 3 C s 130 11.965279 5 C s
246 -11.544632 9 C s 188 -8.684625 7 C s
131 8.599523 5 C px 276 7.758730 10 C px
68 -6.996354 3 C s 217 -6.897302 8 C s
161 5.343826 6 C py 160 5.212598 6 C px
Vector 156 Occ=0.000000D+00 E= 1.020052D+00
MO Center= 6.7D-01, 1.9D-01, -8.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.319627 9 C s 213 -4.604252 8 C s
68 -4.550721 3 C s 271 -4.389507 10 C s
39 4.056194 2 C s 69 4.024529 3 C px
43 3.947723 2 C s 101 3.376754 4 O s
214 3.184579 8 C px 72 -2.787956 3 C s
Vector 157 Occ=0.000000D+00 E= 1.035614D+00
MO Center= -1.5D-01, -7.0D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.497407 5 C s 43 11.386913 2 C s
39 10.286182 2 C s 72 -7.988992 3 C s
188 6.477494 7 C s 213 -6.240741 8 C s
271 -5.890279 10 C s 242 5.743349 9 C s
246 5.170536 9 C s 14 -5.101462 1 O s
Vector 158 Occ=0.000000D+00 E= 1.043509D+00
MO Center= 1.2D+00, 7.0D-01, -6.7D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.068655 3 C s 130 6.510362 5 C s
246 -5.485130 9 C s 155 5.055255 6 C s
128 -4.272029 5 C py 126 -4.128440 5 C s
184 -3.679822 7 C s 70 3.591001 3 C py
213 3.571424 8 C s 131 3.551369 5 C px
Vector 159 Occ=0.000000D+00 E= 1.049548D+00
MO Center= -5.1D-01, -2.7D-01, -7.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.852318 3 C px 10 4.594308 1 O s
101 -4.114176 4 O s 127 -3.716569 5 C px
73 -3.544214 3 C px 43 -3.499619 2 C s
242 3.089029 9 C s 364 3.089094 18 H s
188 3.068370 7 C s 277 2.939953 10 C py
Vector 160 Occ=0.000000D+00 E= 1.059572D+00
MO Center= 2.8D-01, 1.4D-01, -7.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.996352 5 C py 271 8.957225 10 C s
39 -8.336222 2 C s 70 -7.888876 3 C py
155 -7.498216 6 C s 72 -7.163615 3 C s
130 -5.667055 5 C s 246 5.565589 9 C s
127 -5.386971 5 C px 272 -4.414297 10 C px
Vector 161 Occ=0.000000D+00 E= 1.068770D+00
MO Center= 1.7D-01, 3.2D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.851192 5 C s 68 -8.802719 3 C s
155 -8.322096 6 C s 217 7.894775 8 C s
43 -7.483242 2 C s 69 -7.449918 3 C px
127 -7.030027 5 C px 213 -5.711957 8 C s
130 4.601771 5 C s 184 3.872343 7 C s
Vector 162 Occ=0.000000D+00 E= 1.096759D+00
MO Center= -2.9D-01, -4.5D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.054529 2 C s 131 9.282063 5 C px
155 -8.042401 6 C s 246 -7.222186 9 C s
68 6.444202 3 C s 271 5.882275 10 C s
126 -5.695177 5 C s 14 -5.451782 1 O s
72 5.396629 3 C s 242 -5.274478 9 C s
Vector 163 Occ=0.000000D+00 E= 1.100563D+00
MO Center= 9.1D-01, 2.2D-01, 2.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.112580 2 C s 271 -5.164959 10 C s
184 -4.408862 7 C s 68 4.327008 3 C s
127 4.335977 5 C px 131 4.274548 5 C px
73 4.158921 3 C px 74 4.072058 3 C py
126 -3.789441 5 C s 69 3.240134 3 C px
Vector 164 Occ=0.000000D+00 E= 1.106605D+00
MO Center= 2.2D-01, -4.3D-02, -1.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.262060 2 C s 127 9.030865 5 C px
68 8.162203 3 C s 155 -7.517685 6 C s
271 -7.465998 10 C s 126 6.945514 5 C s
213 -4.878723 8 C s 73 4.299480 3 C px
131 4.190891 5 C px 69 4.162857 3 C px
Vector 165 Occ=0.000000D+00 E= 1.117699D+00
MO Center= -7.5D-01, 4.1D-01, 2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.089898 9 C s 246 -9.736898 9 C s
271 -9.517840 10 C s 43 9.149451 2 C s
155 -9.159593 6 C s 74 8.881183 3 C py
213 -8.340416 8 C s 184 7.449457 7 C s
127 6.818526 5 C px 131 6.080763 5 C px
Vector 166 Occ=0.000000D+00 E= 1.125050D+00
MO Center= -6.1D-01, -1.6D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.649527 5 C s 184 19.633859 7 C s
242 19.126282 9 C s 213 -17.664004 8 C s
155 -16.236121 6 C s 271 -13.976267 10 C s
186 -9.436670 7 C py 68 -8.275942 3 C s
217 -8.292792 8 C s 214 8.123508 8 C px
Vector 167 Occ=0.000000D+00 E= 1.135160D+00
MO Center= -1.3D+00, -2.6D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.429610 10 C s 126 -9.312799 5 C s
242 -7.957240 9 C s 213 7.047803 8 C s
74 -6.804835 3 C py 127 -6.818423 5 C px
43 -6.078810 2 C s 273 5.498980 10 C py
155 4.049203 6 C s 73 -3.751388 3 C px
Vector 168 Occ=0.000000D+00 E= 1.144621D+00
MO Center= -3.1D-01, 2.1D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.533246 8 C s 242 -10.964929 9 C s
217 10.574406 8 C s 155 9.462561 6 C s
184 -8.818117 7 C s 130 6.359729 5 C s
214 -5.865729 8 C px 159 -5.284096 6 C s
188 -5.099604 7 C s 186 4.905578 7 C py
Vector 169 Occ=0.000000D+00 E= 1.148264D+00
MO Center= -2.1D-01, 1.3D-01, -3.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.500112 10 C s 155 22.365299 6 C s
213 21.855264 8 C s 184 -20.236099 7 C s
242 -19.361722 9 C s 127 -19.215418 5 C px
126 -16.258688 5 C s 43 -14.430067 2 C s
68 -13.877257 3 C s 273 11.774209 10 C py
Vector 170 Occ=0.000000D+00 E= 1.159795D+00
MO Center= -1.3D+00, -7.5D-01, 2.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.149956 2 C s 155 13.920684 6 C s
242 -9.455137 9 C s 184 -8.892210 7 C s
213 7.363681 8 C s 126 -7.157651 5 C s
74 6.687001 3 C py 10 6.537978 1 O s
128 -5.749159 5 C py 14 -5.472663 1 O s
Vector 171 Occ=0.000000D+00 E= 1.160745D+00
MO Center= -2.5D-02, -1.0D-02, 3.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.322272 10 C s 242 -17.726603 9 C s
184 -17.116415 7 C s 130 -16.545345 5 C s
155 16.206532 6 C s 213 16.091117 8 C s
126 -13.990525 5 C s 188 12.467635 7 C s
273 10.224944 10 C py 127 -8.742096 5 C px
Vector 172 Occ=0.000000D+00 E= 1.173784D+00
MO Center= 4.4D-01, -3.9D-01, 2.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.292851 5 C s 155 -11.258780 6 C s
242 10.400156 9 C s 271 -8.067741 10 C s
217 6.196880 8 C s 184 5.412460 7 C s
68 -4.866300 3 C s 157 4.838518 6 C py
243 -4.838451 9 C px 72 -4.586853 3 C s
Vector 173 Occ=0.000000D+00 E= 1.185173D+00
MO Center= -1.9D-01, -9.7D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.926641 7 C s 271 -16.349402 10 C s
126 13.647027 5 C s 43 -11.045691 2 C s
213 -10.385487 8 C s 188 -8.556379 7 C s
186 -6.431252 7 C py 273 -6.277330 10 C py
275 6.159748 10 C s 156 -5.625544 6 C px
Vector 174 Occ=0.000000D+00 E= 1.202978D+00
MO Center= -4.4D-01, -3.1D-01, 6.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.757664 6 C s 242 -19.048405 9 C s
184 -17.423318 7 C s 213 16.544155 8 C s
271 14.208770 10 C s 127 -10.689558 5 C px
126 -10.109549 5 C s 130 -9.136471 5 C s
68 -8.932648 3 C s 214 -7.438994 8 C px
Vector 175 Occ=0.000000D+00 E= 1.213972D+00
MO Center= -1.0D+00, -5.7D-01, 1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.954113 2 C s 39 8.605629 2 C s
184 7.047950 7 C s 271 -5.859682 10 C s
70 5.049180 3 C py 217 -4.493125 8 C s
74 4.446035 3 C py 41 4.272978 2 C py
126 -4.114744 5 C s 97 -4.054738 4 O s
Vector 176 Occ=0.000000D+00 E= 1.222695D+00
MO Center= 1.2D-01, -2.9D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.892869 8 C s 126 10.209942 5 C s
217 -7.412427 8 C s 155 6.924529 6 C s
185 4.689907 7 C px 276 4.217476 10 C px
275 3.840788 10 C s 43 3.707666 2 C s
128 -3.680268 5 C py 246 3.666104 9 C s
Vector 177 Occ=0.000000D+00 E= 1.226836D+00
MO Center= 1.8D-01, 5.9D-02, -8.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.984150 8 C s 72 -7.818350 3 C s
242 -7.827339 9 C s 271 7.754944 10 C s
184 -7.237222 7 C s 275 -6.184478 10 C s
39 5.789172 2 C s 243 5.403123 9 C px
157 5.191427 6 C py 156 5.045959 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237613D+00
MO Center= 8.5D-01, 2.1D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.273303 8 C s 126 -9.297800 5 C s
242 -7.966612 9 C s 184 -6.692334 7 C s
43 5.562785 2 C s 214 -4.729684 8 C px
244 -4.666446 9 C py 186 3.920739 7 C py
131 3.743972 5 C px 271 3.544376 10 C s
Vector 179 Occ=0.000000D+00 E= 1.264451D+00
MO Center= -7.3D-01, -2.4D-01, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.483059 2 C s 126 13.774215 5 C s
130 -10.727564 5 C s 68 -9.137123 3 C s
184 -9.166878 7 C s 74 8.994437 3 C py
69 -7.178088 3 C px 73 7.026535 3 C px
127 -7.021031 5 C px 272 6.494697 10 C px
Vector 180 Occ=0.000000D+00 E= 1.274390D+00
MO Center= 8.5D-01, 2.0D-01, 2.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.614105 8 C s 242 -10.901052 9 C s
246 10.591548 9 C s 68 7.936372 3 C s
72 -7.945734 3 C s 215 -7.373210 8 C py
188 -7.312473 7 C s 189 -6.104929 7 C px
39 -5.963674 2 C s 185 5.481723 7 C px
Vector 181 Occ=0.000000D+00 E= 1.286892D+00
MO Center= -1.8D-01, -2.5D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.857216 8 C s 130 9.811959 5 C s
43 -8.491621 2 C s 74 -5.871021 3 C py
69 5.293643 3 C px 126 -5.301389 5 C s
275 -5.053520 10 C s 101 4.797316 4 O s
70 -4.714400 3 C py 213 -4.692785 8 C s
Vector 182 Occ=0.000000D+00 E= 1.288993D+00
MO Center= -1.0D-01, 2.9D-01, 5.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.012643 3 C s 271 -10.186841 10 C s
97 -9.160069 4 O s 43 -7.671389 2 C s
127 7.393490 5 C px 126 6.643907 5 C s
155 -6.349408 6 C s 70 5.798099 3 C py
130 5.323171 5 C s 73 -5.054865 3 C px
Vector 183 Occ=0.000000D+00 E= 1.303937D+00
MO Center= 2.8D-01, 1.8D-01, 2.8D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.945899 10 C s 43 9.051924 2 C s
68 -5.553840 3 C s 184 5.465320 7 C s
273 5.331615 10 C py 127 -5.096513 5 C px
272 -5.002562 10 C px 130 -4.894227 5 C s
126 -4.810006 5 C s 128 4.687168 5 C py
Vector 184 Occ=0.000000D+00 E= 1.312027D+00
MO Center= 7.9D-01, -1.8D-01, -8.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.914114 8 C s 68 -9.872872 3 C s
271 7.213977 10 C s 39 6.586765 2 C s
213 -6.336510 8 C s 97 -5.824872 4 O s
275 -5.352671 10 C s 127 -5.251295 5 C px
69 -4.378528 3 C px 72 -4.317348 3 C s
Vector 185 Occ=0.000000D+00 E= 1.322000D+00
MO Center= 3.9D-01, -8.8D-03, -1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.289145 8 C s 155 -6.849330 6 C s
126 6.733212 5 C s 271 -5.326529 10 C s
242 4.392010 9 C s 127 3.928957 5 C px
159 3.672151 6 C s 68 3.480468 3 C s
275 3.285158 10 C s 72 2.930974 3 C s
Vector 186 Occ=0.000000D+00 E= 1.338025D+00
MO Center= 1.5D+00, 1.1D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.733662 5 C s 184 -8.680171 7 C s
131 8.408588 5 C px 242 8.405575 9 C s
217 7.774178 8 C s 72 6.538468 3 C s
126 -6.293507 5 C s 246 -5.892153 9 C s
159 -5.684288 6 C s 188 -5.502885 7 C s
Vector 187 Occ=0.000000D+00 E= 1.345759D+00
MO Center= 1.2D+00, 8.4D-01, -6.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.435522 6 C s 72 -12.006974 3 C s
184 -10.947364 7 C s 131 -10.329567 5 C px
246 10.215582 9 C s 43 -8.378047 2 C s
217 8.327328 8 C s 156 8.236241 6 C px
185 8.085155 7 C px 161 -7.068735 6 C py
Vector 188 Occ=0.000000D+00 E= 1.352102D+00
MO Center= 1.2D+00, 3.0D-01, -4.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.743923 9 C s 246 -8.777095 9 C s
215 7.942877 8 C py 184 -6.847984 7 C s
244 6.612255 9 C py 188 6.011265 7 C s
213 -5.764726 8 C s 219 -5.589771 8 C py
39 -4.106376 2 C s 185 -3.929881 7 C px
Vector 189 Occ=0.000000D+00 E= 1.360210D+00
MO Center= 4.1D-01, -1.2D-01, 7.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.262343 8 C s 43 -7.357403 2 C s
72 -6.492508 3 C s 126 6.523380 5 C s
246 6.449028 9 C s 39 -5.862458 2 C s
242 -5.525470 9 C s 155 -5.359133 6 C s
74 -5.327109 3 C py 159 5.073134 6 C s
Vector 190 Occ=0.000000D+00 E= 1.373188D+00
MO Center= 1.1D+00, -2.8D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.575194 10 C s 126 -7.348327 5 C s
243 7.231412 9 C px 242 -6.313085 9 C s
248 -6.268298 9 C py 217 6.134631 8 C s
188 5.914468 7 C s 272 5.658488 10 C px
155 -5.574646 6 C s 275 -5.163519 10 C s
Vector 191 Occ=0.000000D+00 E= 1.382312D+00
MO Center= 1.1D+00, 3.6D-01, -8.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.963467 7 C s 246 -9.177996 9 C s
215 7.418914 8 C py 219 -7.131981 8 C py
126 -6.768327 5 C s 185 -6.097713 7 C px
243 5.675341 9 C px 272 5.693105 10 C px
244 4.921198 9 C py 43 -4.561417 2 C s
Vector 192 Occ=0.000000D+00 E= 1.389721D+00
MO Center= 1.1D+00, 3.5D-01, -6.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.634286 5 C s 242 -9.511676 9 C s
272 9.391739 10 C px 243 7.588490 9 C px
128 -7.155551 5 C py 271 6.906007 10 C s
185 -6.587554 7 C px 68 -5.906373 3 C s
215 5.429308 8 C py 156 -5.369354 6 C px
Vector 193 Occ=0.000000D+00 E= 1.393735D+00
MO Center= 3.4D-01, -1.3D-01, 6.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.834299 6 C s 126 10.069481 5 C s
213 7.085900 8 C s 271 6.329709 10 C s
246 5.554241 9 C s 157 5.169785 6 C py
128 5.125821 5 C py 242 -4.587794 9 C s
43 -4.109945 2 C s 184 -3.899496 7 C s
Vector 194 Occ=0.000000D+00 E= 1.399275D+00
MO Center= 6.0D-01, 4.1D-01, 4.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.188331 7 C s 271 -7.002107 10 C s
213 -5.765790 8 C s 217 5.404812 8 C s
43 -4.437633 2 C s 128 -4.327896 5 C py
160 -3.923885 6 C px 70 3.870370 3 C py
247 -3.569180 9 C px 126 3.489315 5 C s
Vector 195 Occ=0.000000D+00 E= 1.407324D+00
MO Center= 3.7D-01, 1.9D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.612522 7 C s 213 -8.508548 8 C s
68 8.356490 3 C s 242 8.029394 9 C s
188 -7.666200 7 C s 128 -6.415373 5 C py
217 6.153038 8 C s 246 5.848803 9 C s
126 -5.755486 5 C s 219 5.651469 8 C py
Vector 196 Occ=0.000000D+00 E= 1.424378D+00
MO Center= 5.1D-01, 2.5D-01, 9.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.334098 8 C s 155 13.027239 6 C s
128 -11.491331 5 C py 157 -7.901810 6 C py
130 -6.372451 5 C s 72 -6.065244 3 C s
126 -5.940485 5 C s 186 5.561387 7 C py
184 -5.379264 7 C s 39 5.036402 2 C s
Vector 197 Occ=0.000000D+00 E= 1.430209D+00
MO Center= -9.5D-01, -6.0D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.560712 8 C s 184 10.725461 7 C s
242 9.773543 9 C s 155 -8.899847 6 C s
271 -7.173908 10 C s 68 6.969300 3 C s
156 -6.587904 6 C px 128 -6.113689 5 C py
185 -6.051687 7 C px 244 5.584996 9 C py
Vector 198 Occ=0.000000D+00 E= 1.450899D+00
MO Center= 5.4D-01, -2.0D-02, -9.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.588304 10 C s 126 16.339657 5 C s
184 16.306435 7 C s 242 15.470906 9 C s
213 -13.808917 8 C s 155 -10.963833 6 C s
214 6.117127 8 C px 243 -5.131725 9 C px
186 -4.638789 7 C py 157 4.242149 6 C py
Vector 199 Occ=0.000000D+00 E= 1.458910D+00
MO Center= -3.1D-01, -6.3D-01, -1.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.980723 6 C s 126 -10.277614 5 C s
128 -8.920747 5 C py 184 -8.676749 7 C s
43 8.572823 2 C s 157 -7.897105 6 C py
39 6.266826 2 C s 131 3.916602 5 C px
186 3.875079 7 C py 272 3.740536 10 C px
Vector 200 Occ=0.000000D+00 E= 1.484388D+00
MO Center= -6.7D-01, -5.6D-01, 2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.792464 5 C s 271 -13.575953 10 C s
242 9.531910 9 C s 43 9.183090 2 C s
184 8.518429 7 C s 155 -8.423184 6 C s
68 -8.175767 3 C s 128 -6.962800 5 C py
273 -6.332593 10 C py 217 -6.052997 8 C s
Vector 201 Occ=0.000000D+00 E= 1.505088D+00
MO Center= -8.8D-01, -6.6D-01, 6.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.010837 5 C s 68 -10.011794 3 C s
155 -9.487325 6 C s 39 7.447623 2 C s
271 -6.992912 10 C s 127 4.544400 5 C px
73 -4.510867 3 C px 273 -4.255095 10 C py
272 3.839342 10 C px 74 -3.385531 3 C py
Vector 202 Occ=0.000000D+00 E= 1.513545D+00
MO Center= -1.4D-01, -3.4D-01, 4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.457362 10 C s 130 12.252632 5 C s
126 -12.129677 5 C s 217 9.672528 8 C s
155 8.834105 6 C s 242 -7.764214 9 C s
246 -6.826596 9 C s 72 6.773303 3 C s
213 6.651490 8 C s 68 6.449160 3 C s
Vector 203 Occ=0.000000D+00 E= 1.536215D+00
MO Center= 2.7D-01, -3.8D-01, 6.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.648848 5 C s 155 -17.283802 6 C s
271 -15.417649 10 C s 130 -15.086480 5 C s
217 -14.300249 8 C s 68 -12.791444 3 C s
131 -12.052587 5 C px 188 10.734369 7 C s
159 10.434554 6 C s 246 10.399696 9 C s
Vector 204 Occ=0.000000D+00 E= 1.537153D+00
MO Center= 2.8D+00, 4.5D-01, -2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.856245 8 C s 130 19.646675 5 C s
213 -18.843060 8 C s 242 18.174803 9 C s
184 15.391670 7 C s 275 -15.168765 10 C s
159 -14.599013 6 C s 131 11.671024 5 C px
218 -10.746311 8 C px 271 -10.138308 10 C s
Vector 205 Occ=0.000000D+00 E= 1.549671D+00
MO Center= -1.6D-02, -1.9D-01, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.970891 2 C s 246 -11.306184 9 C s
131 9.183284 5 C px 184 -8.806988 7 C s
155 7.525464 6 C s 161 7.380378 6 C py
74 7.247732 3 C py 39 6.931892 2 C s
128 6.360342 5 C py 190 -6.337701 7 C py
Vector 206 Occ=0.000000D+00 E= 1.568138D+00
MO Center= 5.3D-01, 1.0D-01, -5.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.202665 6 C s 271 -15.267632 10 C s
188 14.215482 7 C s 128 -12.855950 5 C py
246 -10.742353 9 C s 184 -10.660954 7 C s
190 -10.669428 7 C py 132 -8.520245 5 C py
39 -8.318439 2 C s 217 -7.989245 8 C s
Vector 207 Occ=0.000000D+00 E= 1.585608D+00
MO Center= 2.1D-01, 1.8D-02, 9.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.493227 2 C s 130 -5.618926 5 C s
217 -3.780759 8 C s 73 3.682599 3 C px
74 2.793305 3 C py 68 2.666797 3 C s
35 2.551036 2 C s 45 2.522277 2 C py
313 -2.516077 13 H s 276 2.482644 10 C px
Vector 208 Occ=0.000000D+00 E= 1.608121D+00
MO Center= 1.1D-01, 3.1D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.237384 2 C s 271 5.111682 10 C s
97 4.324445 4 O s 217 -4.151142 8 C s
130 -4.090232 5 C s 126 -3.732739 5 C s
70 -3.436237 3 C py 68 2.939306 3 C s
144 -2.418856 5 C dyz 127 -2.176515 5 C px
Vector 209 Occ=0.000000D+00 E= 1.620660D+00
MO Center= -4.0D-01, 2.5D-01, -1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.584568 2 C s 126 -7.420027 5 C s
130 -7.441665 5 C s 217 -7.160693 8 C s
68 6.358085 3 C s 271 4.625880 10 C s
39 -4.464339 2 C s 97 4.035318 4 O s
157 -3.599228 6 C py 64 -3.273328 3 C s
Vector 210 Occ=0.000000D+00 E= 1.652720D+00
MO Center= -8.3D-01, 1.8D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.230335 2 C s 126 -8.812742 5 C s
155 5.380180 6 C s 130 4.371731 5 C s
70 4.153584 3 C py 72 4.150530 3 C s
184 -3.901309 7 C s 188 -3.900255 7 C s
128 -3.677650 5 C py 127 3.311045 5 C px
Vector 211 Occ=0.000000D+00 E= 1.693515D+00
MO Center= 1.0D+00, 1.9D-01, -9.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.307721 5 C s 130 9.758957 5 C s
43 -8.352856 2 C s 188 -6.359807 7 C s
213 -6.373411 8 C s 242 6.254004 9 C s
271 -5.909474 10 C s 68 -5.752365 3 C s
72 5.432020 3 C s 218 -5.401600 8 C px
Vector 212 Occ=0.000000D+00 E= 1.734348D+00
MO Center= 6.9D-01, -7.8D-02, -6.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.145192 2 C s 271 -6.184308 10 C s
242 5.261658 9 C s 127 5.072364 5 C px
43 3.848930 2 C s 273 -3.448728 10 C py
70 3.288057 3 C py 69 2.732963 3 C px
35 -2.521069 2 C s 155 -2.479732 6 C s
Vector 213 Occ=0.000000D+00 E= 1.762969D+00
MO Center= 9.6D-01, 1.5D-01, -8.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.920002 2 C s 271 -6.597078 10 C s
127 4.287216 5 C px 188 3.164889 7 C s
246 -2.897973 9 C s 277 2.906663 10 C py
242 2.627021 9 C s 69 2.600819 3 C px
128 -2.571616 5 C py 244 2.527132 9 C py
Vector 214 Occ=0.000000D+00 E= 1.810451D+00
MO Center= -1.6D+00, -3.6D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.979380 5 C s 43 3.866680 2 C s
69 -2.802682 3 C px 130 -2.692382 5 C s
271 -2.695307 10 C s 142 -2.310110 5 C dxz
57 -1.954262 2 C dyz 39 -1.829880 2 C s
243 -1.638572 9 C px 188 1.610295 7 C s
Vector 215 Occ=0.000000D+00 E= 1.876528D+00
MO Center= 5.3D-01, 5.5D-01, -2.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.186079 5 C py 39 4.927734 2 C s
69 4.829200 3 C px 43 4.330194 2 C s
246 -4.219172 9 C s 272 -3.592740 10 C px
184 3.565215 7 C s 141 -3.538014 5 C dxy
126 -3.415234 5 C s 155 -3.417593 6 C s
Vector 216 Occ=0.000000D+00 E= 1.887956D+00
MO Center= -7.2D-01, -1.2D-01, -8.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.062215 2 C s 155 -3.567766 6 C s
199 -3.388692 7 C dxy 242 3.050771 9 C s
184 2.994937 7 C s 185 -2.992342 7 C px
140 -2.820712 5 C dxx 228 2.777765 8 C dxy
170 -2.608225 6 C dxy 83 2.403762 3 C dxy
Vector 217 Occ=0.000000D+00 E= 1.938325D+00
MO Center= -7.3D-01, -1.0D-01, 3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.425702 2 C s 155 -5.720508 6 C s
184 4.274413 7 C s 170 -4.112222 6 C dxy
74 3.734704 3 C py 39 3.325107 2 C s
185 -3.059575 7 C px 199 -3.038341 7 C dxy
217 -2.902790 8 C s 73 2.872338 3 C px
Vector 218 Occ=0.000000D+00 E= 1.985368D+00
MO Center= 2.3D+00, 5.7D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.913695 8 C s 217 6.555353 8 C s
242 -5.078948 9 C s 257 -3.991965 9 C dxy
228 -3.753850 8 C dxy 230 3.642842 8 C dyy
244 -3.461781 9 C py 72 -3.041780 3 C s
184 -3.008372 7 C s 275 -3.017411 10 C s
Vector 219 Occ=0.000000D+00 E= 2.000335D+00
MO Center= 1.6D+00, 5.5D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.043873 7 C s 43 -4.088104 2 C s
286 -3.446641 10 C dxy 242 -3.120661 9 C s
257 -2.901618 9 C dxy 215 -2.871100 8 C py
198 2.777272 7 C dxx 271 2.768061 10 C s
155 -2.710455 6 C s 228 -2.717074 8 C dxy
Vector 220 Occ=0.000000D+00 E= 2.020447D+00
MO Center= -6.7D-01, -1.1D-01, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.140051 5 C px 155 -4.053324 6 C s
68 3.516773 3 C s 69 3.451400 3 C px
184 3.455427 7 C s 130 2.598514 5 C s
97 2.569450 4 O s 199 -2.550374 7 C dxy
217 2.459895 8 C s 246 -2.438719 9 C s
Vector 221 Occ=0.000000D+00 E= 2.045980D+00
MO Center= -1.2D+00, -4.8D-01, 5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.144971 2 C s 271 -5.666120 10 C s
68 -5.574383 3 C s 126 5.076265 5 C s
242 4.744065 9 C s 70 3.782482 3 C py
184 3.655615 7 C s 257 3.590659 9 C dxy
213 -3.543955 8 C s 286 3.239841 10 C dxy
Vector 222 Occ=0.000000D+00 E= 2.055555D+00
MO Center= -3.6D-01, -3.1D-01, -2.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.050968 7 C s 242 8.790192 9 C s
213 -8.174398 8 C s 155 -6.582110 6 C s
271 -6.510083 10 C s 126 5.964106 5 C s
214 4.910502 8 C px 186 -4.388702 7 C py
39 -4.165499 2 C s 230 -4.065790 8 C dyy
Vector 223 Occ=0.000000D+00 E= 2.110835D+00
MO Center= -4.6D-01, 2.3D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.754841 3 C s 267 -5.576406 10 C s
140 5.540786 5 C dxx 151 -4.890028 6 C s
169 -4.909602 6 C dxx 127 4.845088 5 C px
122 4.810133 5 C s 155 -4.681760 6 C s
143 4.636256 5 C dyy 288 -4.596707 10 C dyy
Vector 224 Occ=0.000000D+00 E= 2.160935D+00
MO Center= -1.6D+00, -7.1D-01, 5.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.755931 6 C s 10 4.690992 1 O s
126 4.660835 5 C s 184 4.227421 7 C s
143 3.995542 5 C dyy 213 -3.569709 8 C s
170 -3.478302 6 C dxy 285 -3.385654 10 C dxx
127 3.346643 5 C px 271 -3.309557 10 C s
Vector 225 Occ=0.000000D+00 E= 2.196705D+00
MO Center= -4.8D-01, -1.5D-01, 4.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.356295 6 C dxy 43 -6.316860 2 C s
141 5.904628 5 C dxy 362 5.317786 18 H s
322 5.013962 14 H s 155 4.616205 6 C s
288 -4.418820 10 C dyy 271 4.289963 10 C s
126 -4.252542 5 C s 140 4.216982 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.224508D+00
MO Center= -1.2D+00, -6.8D-01, 4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.965640 6 C dxy 322 4.874812 14 H s
126 -4.527745 5 C s 155 4.014012 6 C s
140 3.987472 5 C dxx 184 -3.575943 7 C s
83 -3.379571 3 C dxy 332 -3.263107 15 H s
271 3.159410 10 C s 143 -2.914194 5 C dyy
Vector 227 Occ=0.000000D+00 E= 2.275963D+00
MO Center= -1.7D+00, -1.0D+00, 4.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.229365 2 C s 43 4.724806 2 C s
10 -4.672090 1 O s 227 -4.507845 8 C dxx
130 -4.301020 5 C s 342 4.113599 16 H s
217 -3.930922 8 C s 201 3.730324 7 C dyy
209 -3.580712 8 C s 271 -3.314599 10 C s
Vector 228 Occ=0.000000D+00 E= 2.295210D+00
MO Center= 5.2D-02, 1.0D-02, -6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -6.744796 15 H s 201 6.707165 7 C dyy
322 5.922656 14 H s 184 -5.716274 7 C s
170 5.283090 6 C dxy 362 -5.245892 18 H s
288 4.958256 10 C dyy 180 4.748199 7 C s
10 4.437962 1 O s 352 4.183394 17 H s
Vector 229 Occ=0.000000D+00 E= 2.310849D+00
MO Center= 1.6D+00, 4.1D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.355025 8 C s 227 -15.289251 8 C dxx
342 15.123958 16 H s 257 -14.691712 9 C dxy
352 -13.525908 17 H s 242 -13.108449 9 C s
201 12.288084 7 C dyy 332 -11.999862 15 H s
184 -11.551620 7 C s 209 -9.603254 8 C s
Vector 230 Occ=0.000000D+00 E= 2.374910D+00
MO Center= -1.6D+00, -9.9D-01, -1.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.511366 1 O s 292 -6.460555 11 H s
257 -5.515313 9 C dxy 271 5.190454 10 C s
288 -4.937113 10 C dyy 362 4.894060 18 H s
352 -4.791450 17 H s 83 -4.107783 3 C dxy
242 -3.866226 9 C s 43 3.533337 2 C s
Vector 231 Occ=0.000000D+00 E= 2.588533D+00
MO Center= -1.8D+00, -1.7D-02, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.463488 2 C s 97 -7.380373 4 O s
74 6.959426 3 C py 141 -4.337568 5 C dxy
170 -4.280842 6 C dxy 73 4.148885 3 C px
70 3.922387 3 C py 322 -3.837126 14 H s
83 -3.720489 3 C dxy 99 3.644987 4 O py
Vector 232 Occ=0.000000D+00 E= 2.605131D+00
MO Center= -1.7D+00, 3.9D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.390400 4 O s 271 5.242265 10 C s
70 -5.068611 3 C py 128 4.207652 5 C py
98 3.929422 4 O px 68 -3.456992 3 C s
39 -3.355761 2 C s 69 3.257044 3 C px
101 3.180100 4 O s 73 3.070673 3 C px
Vector 233 Occ=0.000000D+00 E= 2.631333D+00
MO Center= 1.3D+00, 4.2D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.990013 8 C s 72 -1.640222 3 C s
276 -1.177694 10 C px 39 1.019473 2 C s
160 -0.994906 6 C px 10 0.960346 1 O s
68 0.947881 3 C s 246 0.924184 9 C s
73 -0.884734 3 C px 14 -0.765032 1 O s
Vector 234 Occ=0.000000D+00 E= 2.640852D+00
MO Center= -1.6D+00, -8.5D-01, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.518489 8 C s 72 -4.627905 3 C s
43 3.988555 2 C s 155 -3.521064 6 C s
184 3.238561 7 C s 170 -3.121500 6 C dxy
130 -2.922841 5 C s 160 -2.866299 6 C px
276 -2.819753 10 C px 213 -2.667660 8 C s
Vector 235 Occ=0.000000D+00 E= 2.751118D+00
MO Center= -1.9D-01, -3.4D-01, -6.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.925096 12 H s 39 -2.475232 2 C s
141 2.236844 5 C dxy 83 2.193899 3 C dxy
97 1.936557 4 O s 70 -1.924266 3 C py
170 1.681446 6 C dxy 151 -1.588909 6 C s
322 1.542059 14 H s 332 -1.524804 15 H s
Vector 236 Occ=0.000000D+00 E= 2.784664D+00
MO Center= 2.1D+00, 6.4D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.194717 9 C pz 183 1.165953 7 C pz
237 0.888404 9 C pz 179 -0.864176 7 C pz
43 0.781727 2 C s 231 -0.708870 8 C dyz
287 0.440991 10 C dxz 171 -0.368952 6 C dxz
144 -0.339751 5 C dyz 245 0.333322 9 C pz
Vector 237 Occ=0.000000D+00 E= 2.793353D+00
MO Center= 2.0D+00, 6.5D-01, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.342880 8 C pz 208 -0.985160 8 C pz
154 -0.699060 6 C pz 302 0.693229 12 H s
270 -0.634961 10 C pz 304 -0.570672 12 H s
39 -0.541194 2 C s 200 -0.513868 7 C dxz
150 0.511291 6 C pz 260 -0.476440 9 C dyz
Vector 238 Occ=0.000000D+00 E= 2.810651D+00
MO Center= 2.5D+00, 7.0D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.030919 2 C s 246 -4.774740 9 C s
217 -4.637222 8 C s 127 4.344031 5 C px
352 -4.232380 17 H s 131 4.113401 5 C px
68 3.773752 3 C s 332 -3.786409 15 H s
72 3.735753 3 C s 126 -3.617460 5 C s
Vector 239 Occ=0.000000D+00 E= 2.846968D+00
MO Center= 7.7D-01, 3.9D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.398384 2 C s 130 -1.296627 5 C s
154 -1.185957 6 C pz 302 1.133527 12 H s
39 -1.122999 2 C s 270 1.050734 10 C pz
68 0.911151 3 C s 144 0.863072 5 C dyz
150 0.843142 6 C pz 72 -0.833528 3 C s
Vector 240 Occ=0.000000D+00 E= 2.883592D+00
MO Center= 2.2D-01, -1.8D-01, -1.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.001089 7 C s 43 2.936818 2 C s
126 2.472969 5 C s 332 2.392083 15 H s
362 -2.342315 18 H s 130 -2.136687 5 C s
302 -1.972568 12 H s 352 -1.878408 17 H s
273 -1.867911 10 C py 72 -1.641536 3 C s
Vector 241 Occ=0.000000D+00 E= 2.904143D+00
MO Center= 5.9D-01, 2.3D-01, 2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 2.632229 14 H s 246 -2.169211 9 C s
352 -1.911901 17 H s 362 -1.724458 18 H s
72 1.375870 3 C s 151 -1.282102 6 C s
312 -1.276854 13 H s 170 1.246657 6 C dxy
97 1.225272 4 O s 332 1.158929 15 H s
Vector 242 Occ=0.000000D+00 E= 2.928302D+00
MO Center= -3.1D-01, -4.0D-01, 4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.656192 12 H s 362 -2.278704 18 H s
332 1.993384 15 H s 39 -1.959861 2 C s
312 1.841842 13 H s 188 1.806065 7 C s
213 -1.774492 8 C s 342 -1.659744 16 H s
184 1.650247 7 C s 288 1.602272 10 C dyy
Vector 243 Occ=0.000000D+00 E= 2.947640D+00
MO Center= -9.3D-01, -8.7D-01, 5.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.126836 2 C s 130 -5.937113 5 C s
312 4.173019 13 H s 72 -3.507882 3 C s
271 -3.485592 10 C s 39 -3.200038 2 C s
155 -3.186652 6 C s 242 3.117529 9 C s
126 2.749674 5 C s 97 -2.719147 4 O s
Vector 244 Occ=0.000000D+00 E= 3.001414D+00
MO Center= 1.1D+00, 5.1D-01, -8.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 4.766656 16 H s 213 4.454922 8 C s
214 -3.980611 8 C px 127 3.026510 5 C px
155 -2.938666 6 C s 242 -2.951207 9 C s
130 2.851660 5 C s 246 -2.629831 9 C s
131 2.487350 5 C px 227 -2.389469 8 C dxx
Vector 245 Occ=0.000000D+00 E= 3.034738D+00
MO Center= 1.4D+00, 2.5D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.903691 10 C s 43 -3.039765 2 C s
131 -2.927584 5 C px 126 -2.593496 5 C s
127 -2.479657 5 C px 273 2.363101 10 C py
97 2.101520 4 O s 246 2.103711 9 C s
159 2.077450 6 C s 322 2.048605 14 H s
Vector 246 Occ=0.000000D+00 E= 3.054659D+00
MO Center= 1.2D+00, 5.5D-01, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.751186 8 C s 155 1.702517 6 C s
43 1.420466 2 C s 126 -1.393650 5 C s
127 -1.169510 5 C px 73 0.988813 3 C px
184 -0.987127 7 C s 68 -0.965303 3 C s
156 0.943334 6 C px 157 -0.936820 6 C py
Vector 247 Occ=0.000000D+00 E= 3.064339D+00
MO Center= 1.1D+00, 3.1D-01, -8.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.118161 6 C s 184 -5.275618 7 C s
242 3.859332 9 C s 322 3.775872 14 H s
186 3.598269 7 C py 97 3.399068 4 O s
332 -3.301520 15 H s 156 3.117694 6 C px
157 -3.103835 6 C py 352 3.074620 17 H s
Vector 248 Occ=0.000000D+00 E= 3.069793D+00
MO Center= 4.4D-01, 5.6D-02, 2.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.400645 10 C s 273 4.144001 10 C py
362 4.049653 18 H s 242 -3.639979 9 C s
127 -3.109499 5 C px 332 2.816399 15 H s
126 -2.783976 5 C s 184 2.672953 7 C s
267 -2.672846 10 C s 186 -2.348675 7 C py
Vector 249 Occ=0.000000D+00 E= 3.100870D+00
MO Center= 7.0D-01, 1.6D-01, -1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.334415 2 C s 39 2.751288 2 C s
127 2.582890 5 C px 68 2.108352 3 C s
126 2.043705 5 C s 131 2.022728 5 C px
217 1.923891 8 C s 74 1.912293 3 C py
246 -1.921116 9 C s 213 1.804304 8 C s
Vector 250 Occ=0.000000D+00 E= 3.132947D+00
MO Center= 1.5D+00, 4.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.193711 2 C s 125 -0.902148 5 C pz
212 0.885300 8 C pz 241 -0.822041 9 C pz
183 -0.815777 7 C pz 270 0.819538 10 C pz
202 0.806328 7 C dyz 154 0.799759 6 C pz
142 -0.744697 5 C dxz 289 0.726231 10 C dyz
Vector 251 Occ=0.000000D+00 E= 3.172537D+00
MO Center= -1.4D+00, -9.4D-01, -3.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.269093 2 C s 10 5.267242 1 O s
14 -4.446131 1 O s 242 -3.300348 9 C s
184 -3.199254 7 C s 155 3.083391 6 C s
271 3.041172 10 C s 130 -2.855608 5 C s
217 -2.307388 8 C s 74 2.252646 3 C py
Vector 252 Occ=0.000000D+00 E= 3.181782D+00
MO Center= 6.2D-01, 1.1D-01, -1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.983905 4 O s 184 3.766530 7 C s
217 -2.517553 8 C s 72 2.326346 3 C s
39 -2.309122 2 C s 155 -2.265583 6 C s
242 2.097138 9 C s 10 2.038804 1 O s
156 -1.729383 6 C px 43 1.714900 2 C s
Vector 253 Occ=0.000000D+00 E= 3.201387D+00
MO Center= -1.4D+00, -3.4D-02, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.056187 4 O s 101 -2.633542 4 O s
74 2.338329 3 C py 271 2.271894 10 C s
10 -2.207142 1 O s 114 -2.193213 4 O dyy
116 -2.141777 4 O dzz 312 2.032751 13 H s
217 1.873312 8 C s 111 -1.850528 4 O dxx
Vector 254 Occ=0.000000D+00 E= 3.226605D+00
MO Center= -5.8D-01, -4.8D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.394337 4 O s 213 -4.200903 8 C s
72 3.159798 3 C s 155 -2.698342 6 C s
352 2.705640 17 H s 288 2.617829 10 C dyy
43 -2.556483 2 C s 126 2.562210 5 C s
217 -2.404986 8 C s 130 2.350807 5 C s
Vector 255 Occ=0.000000D+00 E= 3.261617D+00
MO Center= 1.3D+00, 6.5D-01, -8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.054326 7 C s 246 2.623671 9 C s
72 -2.423935 3 C s 130 -2.324734 5 C s
39 -2.217546 2 C s 131 -2.183642 5 C px
213 2.129569 8 C s 273 1.579614 10 C py
244 -1.541031 9 C py 272 -1.540546 10 C px
Vector 256 Occ=0.000000D+00 E= 3.278606D+00
MO Center= 1.6D+00, 5.9D-01, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.851020 2 C s 126 0.804891 5 C s
196 -0.745767 7 C dyz 213 -0.726449 8 C s
165 0.714050 6 C dxz 254 -0.715058 9 C dyz
231 -0.698655 8 C dyz 10 -0.686221 1 O s
283 -0.661080 10 C dyz 271 -0.620990 10 C s
Vector 257 Occ=0.000000D+00 E= 3.291647D+00
MO Center= 1.2D+00, 4.3D-01, -7.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.911969 9 C s 217 -5.317786 8 C s
271 -2.758971 10 C s 275 2.254909 10 C s
342 -2.111799 16 H s 155 -2.092177 6 C s
184 2.051158 7 C s 130 -1.909489 5 C s
170 -1.914003 6 C dxy 159 1.889793 6 C s
Vector 258 Occ=0.000000D+00 E= 3.299552D+00
MO Center= 1.6D+00, 2.2D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.119563 8 C s 242 -2.572343 9 C s
184 -1.494981 7 C s 130 1.200695 5 C s
159 -1.112409 6 C s 10 -1.042572 1 O s
39 1.035299 2 C s 97 -1.034168 4 O s
275 -1.032110 10 C s 218 -1.015366 8 C px
Vector 259 Occ=0.000000D+00 E= 3.325392D+00
MO Center= 9.6D-01, 4.8D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.323764 9 C s 126 2.293064 5 C s
213 -1.635617 8 C s 97 1.546768 4 O s
184 1.537643 7 C s 271 -1.472555 10 C s
352 1.264810 17 H s 157 1.139953 6 C py
215 -1.078223 8 C py 83 1.070056 3 C dxy
Vector 260 Occ=0.000000D+00 E= 3.338348D+00
MO Center= 3.9D-01, -8.9D-02, 7.9D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.514192 10 C s 184 -3.877584 7 C s
217 3.766470 8 C s 97 -2.931198 4 O s
126 -2.409546 5 C s 275 -2.277100 10 C s
155 -1.966005 6 C s 213 1.923671 8 C s
248 -1.808502 9 C py 352 -1.720140 17 H s
Vector 261 Occ=0.000000D+00 E= 3.353815D+00
MO Center= 5.2D-01, 1.0D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.751032 5 C s 217 1.658179 8 C s
43 -1.521191 2 C s 39 -1.441357 2 C s
10 1.427724 1 O s 246 1.270008 9 C s
155 1.214802 6 C s 78 1.028635 3 C dxz
188 -0.994018 7 C s 218 -0.984449 8 C px
Vector 262 Occ=0.000000D+00 E= 3.371977D+00
MO Center= 7.6D-01, 2.6D-01, -1.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.575145 5 C s 43 -3.217319 2 C s
39 -3.132717 2 C s 271 2.913823 10 C s
184 -2.643615 7 C s 72 -2.580325 3 C s
131 -2.477392 5 C px 10 -2.147640 1 O s
213 -1.823013 8 C s 342 1.783698 16 H s
Vector 263 Occ=0.000000D+00 E= 3.377717D+00
MO Center= 1.2D+00, 1.7D-01, -9.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.728225 5 C s 43 -3.801027 2 C s
155 3.261894 6 C s 128 -2.487247 5 C py
273 -2.432024 10 C py 97 -2.418527 4 O s
188 -2.115075 7 C s 242 -2.088055 9 C s
217 2.002996 8 C s 271 -1.984348 10 C s
Vector 264 Occ=0.000000D+00 E= 3.384692D+00
MO Center= 2.0D+00, 7.5D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.546614 10 C s 155 -4.489284 6 C s
190 -4.190072 7 C py 128 4.160437 5 C py
186 -3.778571 7 C py 273 3.792121 10 C py
188 3.558463 7 C s 243 3.400082 9 C px
157 3.311611 6 C py 217 -3.301039 8 C s
Vector 265 Occ=0.000000D+00 E= 3.409555D+00
MO Center= 1.5D+00, 5.0D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.394836 5 C s 155 -5.872004 6 C s
217 4.678881 8 C s 127 4.045204 5 C px
246 -4.010832 9 C s 131 3.665552 5 C px
271 -3.634550 10 C s 72 3.398283 3 C s
43 -3.248514 2 C s 157 3.182378 6 C py
Vector 266 Occ=0.000000D+00 E= 3.423905D+00
MO Center= -6.9D-01, -2.6D-01, 7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.939864 1 O s 39 -3.710100 2 C s
213 -2.652343 8 C s 43 2.469014 2 C s
70 -1.799929 3 C py 242 1.588307 9 C s
14 -1.549641 1 O s 184 1.522040 7 C s
352 1.524323 17 H s 342 -1.335277 16 H s
Vector 267 Occ=0.000000D+00 E= 3.447238D+00
MO Center= -9.6D-01, -6.3D-01, 1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.710314 1 O s 70 -3.005472 3 C py
128 2.879796 5 C py 242 2.818665 9 C s
39 -2.787503 2 C s 97 2.217643 4 O s
155 -2.041720 6 C s 14 -2.022104 1 O s
126 -1.833617 5 C s 41 -1.694640 2 C py
Vector 268 Occ=0.000000D+00 E= 3.455324D+00
MO Center= 5.3D-03, -3.4D-01, 6.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.965032 8 C s 43 4.585197 2 C s
217 -3.845724 8 C s 68 -3.745217 3 C s
10 3.608390 1 O s 130 -3.054323 5 C s
242 2.985905 9 C s 39 2.538107 2 C s
126 2.538313 5 C s 244 2.460452 9 C py
Vector 269 Occ=0.000000D+00 E= 3.476175D+00
MO Center= -1.4D-01, -3.5D-01, 8.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.347075 8 C s 39 3.219463 2 C s
68 -2.915953 3 C s 70 2.662666 3 C py
155 2.660265 6 C s 126 2.177715 5 C s
130 -2.176235 5 C s 128 -2.158861 5 C py
43 2.065921 2 C s 10 2.013506 1 O s
Vector 270 Occ=0.000000D+00 E= 3.492988D+00
MO Center= 1.1D+00, 7.8D-02, -9.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.000856 5 C s 271 -7.165861 10 C s
242 5.236629 9 C s 217 4.914828 8 C s
213 -4.532066 8 C s 72 4.506210 3 C s
246 -4.274018 9 C s 127 3.994238 5 C px
126 3.602939 5 C s 188 -3.544372 7 C s
Vector 271 Occ=0.000000D+00 E= 3.497019D+00
MO Center= 1.0D+00, 1.0D-01, -7.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.628154 7 C s 213 -5.175374 8 C s
155 -4.154393 6 C s 68 -3.247805 3 C s
332 3.170804 15 H s 186 -3.103508 7 C py
352 2.837345 17 H s 322 -2.808017 14 H s
180 -2.757802 7 C s 342 -2.759740 16 H s
Vector 272 Occ=0.000000D+00 E= 3.530332D+00
MO Center= 6.6D-01, 5.9D-02, -3.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.462953 5 C py 155 -1.464129 6 C s
188 -1.351485 7 C s 130 1.339972 5 C s
271 1.208800 10 C s 272 -1.120331 10 C px
55 1.018463 2 C dxz 57 1.017843 2 C dyz
39 0.985469 2 C s 72 0.850023 3 C s
Vector 273 Occ=0.000000D+00 E= 3.533813D+00
MO Center= 9.9D-01, 1.9D-01, -7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.195079 10 C s 68 6.169136 3 C s
126 -6.191671 5 C s 130 4.464939 5 C s
184 -4.309558 7 C s 242 -4.260106 9 C s
128 4.214188 5 C py 213 4.232577 8 C s
352 -3.962611 17 H s 188 -3.725033 7 C s
Vector 274 Occ=0.000000D+00 E= 3.546853D+00
MO Center= 1.3D+00, 2.6D-01, -9.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.958607 3 C s 126 -1.654268 5 C s
242 -1.514992 9 C s 271 1.251913 10 C s
342 1.195805 16 H s 10 1.098561 1 O s
64 -1.061585 3 C s 332 -1.039113 15 H s
155 0.991018 6 C s 202 -0.829714 7 C dyz
Vector 275 Occ=0.000000D+00 E= 3.568820D+00
MO Center= 1.2D+00, 1.6D-01, -9.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.268717 6 C s 213 3.174589 8 C s
242 -3.004054 9 C s 126 -2.276893 5 C s
184 -1.839146 7 C s 332 -1.600386 15 H s
128 -1.545463 5 C py 68 1.503047 3 C s
180 1.260900 7 C s 244 -1.146625 9 C py
Vector 276 Occ=0.000000D+00 E= 3.572098D+00
MO Center= -2.8D-01, -4.8D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.022517 10 C s 242 3.853407 9 C s
246 -2.653879 9 C s 302 2.504016 12 H s
72 2.430688 3 C s 127 2.359780 5 C px
322 -2.325264 14 H s 10 -2.103395 1 O s
362 -2.013430 18 H s 43 1.967615 2 C s
Vector 277 Occ=0.000000D+00 E= 3.580784D+00
MO Center= 5.4D-01, 3.3D-01, -7.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.215030 3 C s 131 4.466315 5 C px
130 3.908176 5 C s 97 3.735757 4 O s
188 -3.728621 7 C s 246 -3.502919 9 C s
161 3.012534 6 C py 242 -2.917972 9 C s
43 2.887425 2 C s 73 2.410109 3 C px
Vector 278 Occ=0.000000D+00 E= 3.593498D+00
MO Center= 4.1D-01, -1.3D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.170650 6 C s 213 4.788692 8 C s
128 -4.225899 5 C py 184 -3.977548 7 C s
242 -3.894173 9 C s 70 3.058716 3 C py
126 -2.922028 5 C s 312 -2.362215 13 H s
272 2.070101 10 C px 97 -1.916438 4 O s
Vector 279 Occ=0.000000D+00 E= 3.597972D+00
MO Center= 1.5D-01, -2.3D-01, 4.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.721717 8 C s 126 2.934986 5 C s
184 -2.823088 7 C s 43 -2.737533 2 C s
74 -1.916885 3 C py 69 -1.660445 3 C px
83 1.560740 3 C dxy 242 -1.487898 9 C s
156 1.471833 6 C px 312 -1.390846 13 H s
Vector 280 Occ=0.000000D+00 E= 3.607449D+00
MO Center= 4.8D-01, 5.9D-02, -8.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.918899 6 C s 128 -6.123208 5 C py
271 -4.372884 10 C s 126 -3.679653 5 C s
70 3.576682 3 C py 184 -3.529220 7 C s
39 3.391908 2 C s 97 -2.836097 4 O s
170 2.745381 6 C dxy 362 1.986320 18 H s
Vector 281 Occ=0.000000D+00 E= 3.642049D+00
MO Center= 7.8D-02, 4.2D-03, 7.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.452886 6 C s 242 -2.981516 9 C s
302 -2.524415 12 H s 126 -2.258212 5 C s
213 2.070270 8 C s 332 -1.913856 15 H s
57 1.799804 2 C dyz 128 -1.743687 5 C py
170 1.740926 6 C dxy 184 -1.748704 7 C s
Vector 282 Occ=0.000000D+00 E= 3.659132D+00
MO Center= -3.1D-02, -3.1D-02, 6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.454074 5 C s 271 -7.219763 10 C s
155 -6.751985 6 C s 242 4.082768 9 C s
127 3.875428 5 C px 342 -3.857406 16 H s
157 3.338373 6 C py 332 3.193283 15 H s
227 3.094301 8 C dxx 184 2.784478 7 C s
Vector 283 Occ=0.000000D+00 E= 3.695292D+00
MO Center= 3.0D-01, -1.4D-01, 6.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.293966 2 C s 130 -4.182896 5 C s
217 -3.909221 8 C s 74 3.250195 3 C py
68 2.951887 3 C s 73 2.765271 3 C px
126 -2.730547 5 C s 213 2.635615 8 C s
39 -2.520311 2 C s 69 2.218432 3 C px
Vector 284 Occ=0.000000D+00 E= 3.699599D+00
MO Center= -3.1D-01, -4.5D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.448577 8 C s 242 -6.614755 9 C s
184 -5.642039 7 C s 271 5.154572 10 C s
155 4.845472 6 C s 217 -4.381340 8 C s
127 -3.870101 5 C px 43 -3.102517 2 C s
131 -2.875041 5 C px 68 -2.821783 3 C s
Vector 285 Occ=0.000000D+00 E= 3.720115D+00
MO Center= 7.1D-01, 2.5D-01, -2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.971575 5 C s 43 -3.366455 2 C s
155 -2.892593 6 C s 217 2.439443 8 C s
257 -2.447563 9 C dxy 213 -2.158126 8 C s
184 2.070144 7 C s 74 -1.947442 3 C py
142 1.807927 5 C dxz 39 1.737743 2 C s
Vector 286 Occ=0.000000D+00 E= 3.733457D+00
MO Center= 5.2D-01, 2.7D-01, -3.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.082361 3 C s 127 5.000730 5 C px
43 4.602918 2 C s 199 -4.212697 7 C dxy
126 -3.956366 5 C s 69 3.356828 3 C px
159 -2.959688 6 C s 228 2.802000 8 C dxy
170 -2.786846 6 C dxy 74 2.709645 3 C py
Vector 287 Occ=0.000000D+00 E= 3.749138D+00
MO Center= 9.6D-01, 1.1D-01, -4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.854551 6 C s 126 5.694202 5 C s
184 5.129239 7 C s 213 -4.791780 8 C s
246 4.142594 9 C s 188 -4.091282 7 C s
257 -3.837596 9 C dxy 271 -3.705042 10 C s
273 -3.598392 10 C py 219 3.253601 8 C py
Vector 288 Occ=0.000000D+00 E= 3.760796D+00
MO Center= 7.9D-01, 9.3D-02, -4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.961604 5 C s 155 -5.332752 6 C s
213 -4.731313 8 C s 242 4.582537 9 C s
184 4.498583 7 C s 271 -3.904184 10 C s
257 -3.077673 9 C dxy 170 2.274887 6 C dxy
217 2.245839 8 C s 157 2.230532 6 C py
Vector 289 Occ=0.000000D+00 E= 3.783668D+00
MO Center= 6.6D-01, -1.7D-01, -6.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.859165 9 C s 188 -6.143295 7 C s
219 5.060516 8 C py 68 -4.027448 3 C s
275 3.958195 10 C s 128 -3.725465 5 C py
248 3.508960 9 C py 69 -3.460008 3 C px
126 3.441451 5 C s 217 -3.397718 8 C s
Vector 290 Occ=0.000000D+00 E= 3.837355D+00
MO Center= -9.3D-01, -1.9D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.557567 8 C s 72 -3.431863 3 C s
68 -3.368468 3 C s 159 -2.678673 6 C s
276 -2.603149 10 C px 275 -2.502063 10 C s
246 2.345183 9 C s 267 -2.233320 10 C s
184 -2.187551 7 C s 161 -2.022526 6 C py
Vector 291 Occ=0.000000D+00 E= 3.858431D+00
MO Center= 6.2D-01, 2.1D-01, 1.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.099725 10 C s 184 15.595597 7 C s
242 15.472184 9 C s 126 15.285245 5 C s
213 -15.293111 8 C s 155 -14.986011 6 C s
257 -7.999950 9 C dxy 127 7.307588 5 C px
186 -6.936038 7 C py 214 6.925471 8 C px
Vector 292 Occ=0.000000D+00 E= 3.874710D+00
MO Center= -1.7D+00, -6.7D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.583936 5 C s 271 -8.169689 10 C s
127 5.852518 5 C px 213 -5.330010 8 C s
155 -5.124725 6 C s 242 4.874912 9 C s
184 4.697436 7 C s 273 -4.425942 10 C py
257 -3.199242 9 C dxy 246 -2.700064 9 C s
Vector 293 Occ=0.000000D+00 E= 3.911376D+00
MO Center= -5.5D-01, -1.0D+00, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.273739 10 C s 43 5.161280 2 C s
242 -3.778336 9 C s 126 -3.627760 5 C s
141 -3.319256 5 C dxy 83 -3.042307 3 C dxy
267 -2.887207 10 C s 213 2.662661 8 C s
184 -2.612446 7 C s 288 -2.320336 10 C dyy
Vector 294 Occ=0.000000D+00 E= 3.938332D+00
MO Center= 2.6D+00, 8.9D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.901364 10 C s 126 -1.051675 5 C s
127 -0.909501 5 C px 242 -0.791715 9 C s
70 -0.770543 3 C py 83 -0.741679 3 C dxy
128 0.730532 5 C py 347 -0.723650 16 H pz
273 0.665423 10 C py 43 0.627246 2 C s
Vector 295 Occ=0.000000D+00 E= 3.961004D+00
MO Center= 3.3D-01, -2.7D-01, 3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -2.186195 10 C dxy 169 2.150942 6 C dxx
185 1.926337 7 C px 228 1.925067 8 C dxy
322 -1.732549 14 H s 157 1.705504 6 C py
141 1.585898 5 C dxy 184 -1.557873 7 C s
130 1.546100 5 C s 128 1.483533 5 C py
Vector 296 Occ=0.000000D+00 E= 3.974628D+00
MO Center= 2.0D+00, 7.5D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.579290 5 C py 43 -1.211440 2 C s
271 1.173213 10 C s 272 -1.148302 10 C px
39 -0.975575 2 C s 286 -0.929032 10 C dxy
362 0.869358 18 H s 83 -0.832331 3 C dxy
155 -0.751982 6 C s 157 0.727989 6 C py
Vector 297 Occ=0.000000D+00 E= 3.983021D+00
MO Center= 1.7D-01, -2.6D-01, -2.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.585607 5 C dxy 242 3.198373 9 C s
130 -2.924279 5 C s 128 2.823936 5 C py
126 2.638557 5 C s 155 -2.620566 6 C s
272 -2.609044 10 C px 172 -2.422068 6 C dyy
157 2.245793 6 C py 201 2.207899 7 C dyy
Vector 298 Occ=0.000000D+00 E= 3.992246D+00
MO Center= 1.7D+00, 4.7D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.669101 10 C s 126 -2.953509 5 C s
288 -1.998725 10 C dyy 68 1.858449 3 C s
130 1.806541 5 C s 39 -1.764133 2 C s
83 -1.729782 3 C dxy 141 -1.704739 5 C dxy
362 1.676974 18 H s 267 -1.658111 10 C s
Vector 299 Occ=0.000000D+00 E= 3.998721D+00
MO Center= 6.1D-01, -3.4D-01, -3.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.686077 10 C s 126 -3.405567 5 C s
288 -3.311792 10 C dyy 362 3.260038 18 H s
83 -2.903105 3 C dxy 128 2.754074 5 C py
267 -2.748941 10 C s 39 -2.268106 2 C s
140 2.226551 5 C dxx 68 2.153885 3 C s
Vector 300 Occ=0.000000D+00 E= 4.018210D+00
MO Center= 9.5D-01, 1.1D+00, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -1.767429 18 H s 288 1.709402 10 C dyy
184 -1.596560 7 C s 155 1.521768 6 C s
272 1.488420 10 C px 213 1.443075 8 C s
271 -1.405457 10 C s 128 -1.374739 5 C py
267 1.321268 10 C s 286 1.260292 10 C dxy
Vector 301 Occ=0.000000D+00 E= 4.024553D+00
MO Center= 7.0D-01, -8.9D-01, 9.5D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.229809 7 C s 155 2.186095 6 C s
213 2.035881 8 C s 242 -1.993329 9 C s
362 -1.830617 18 H s 288 1.748291 10 C dyy
272 1.691971 10 C px 286 1.525135 10 C dxy
128 -1.402126 5 C py 267 1.278257 10 C s
Vector 302 Occ=0.000000D+00 E= 4.071453D+00
MO Center= 1.1D+00, 7.4D-01, -4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.438401 6 C s 126 -5.210624 5 C s
184 -4.451280 7 C s 332 -4.115516 15 H s
170 3.812992 6 C dxy 201 3.654666 7 C dyy
246 -3.602954 9 C s 322 3.384350 14 H s
97 -2.715425 4 O s 180 2.697460 7 C s
Vector 303 Occ=0.000000D+00 E= 4.090052D+00
MO Center= 1.1D+00, 3.3D-01, 3.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.266310 10 C s 170 -2.930122 6 C dxy
322 -2.914124 14 H s 213 2.894142 8 C s
184 -2.876370 7 C s 155 -2.759236 6 C s
332 -2.629052 15 H s 201 2.615947 7 C dyy
342 2.529559 16 H s 227 -2.501606 8 C dxx
Vector 304 Occ=0.000000D+00 E= 4.095258D+00
MO Center= -7.9D-01, -9.1D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.832736 2 C s 213 -2.822461 8 C s
130 -2.747993 5 C s 73 2.319045 3 C px
342 -2.009453 16 H s 10 -1.970043 1 O s
209 1.950195 8 C s 227 1.854644 8 C dxx
122 -1.810953 5 C s 74 1.742162 3 C py
Vector 305 Occ=0.000000D+00 E= 4.112537D+00
MO Center= 7.1D-01, 7.3D-02, -5.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.044802 6 C s 126 -10.638644 5 C s
213 8.425834 8 C s 184 -8.149210 7 C s
242 -5.969810 9 C s 227 -4.392954 8 C dxx
342 4.275368 16 H s 209 -4.050745 8 C s
68 3.754319 3 C s 128 -3.632213 5 C py
Vector 306 Occ=0.000000D+00 E= 4.125068D+00
MO Center= -4.8D-02, -3.0D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.059896 8 C s 242 -7.291500 9 C s
184 -6.435892 7 C s 126 -5.459104 5 C s
271 4.897688 10 C s 155 4.822228 6 C s
140 -3.377373 5 C dxx 352 -2.864504 17 H s
130 -2.804852 5 C s 238 2.740306 9 C s
Vector 307 Occ=0.000000D+00 E= 4.152056D+00
MO Center= 1.2D+00, 2.3D-01, 1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.540241 10 C s 242 -8.641268 9 C s
126 -6.746972 5 C s 213 4.432728 8 C s
352 -3.977337 17 H s 238 3.765490 9 C s
362 3.681939 18 H s 288 -3.647890 10 C dyy
273 3.290264 10 C py 259 3.150534 9 C dyy
Vector 308 Occ=0.000000D+00 E= 4.158262D+00
MO Center= 1.6D-01, -8.7D-02, 1.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.509034 7 C s 213 -5.329366 8 C s
155 -5.002244 6 C s 242 3.903647 9 C s
43 -3.400704 2 C s 209 2.899216 8 C s
271 -2.635824 10 C s 286 -2.559264 10 C dxy
180 -2.481688 7 C s 214 2.337414 8 C px
Vector 309 Occ=0.000000D+00 E= 4.181911D+00
MO Center= -1.3D+00, -1.2D+00, 5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.596501 8 C s 184 -2.371111 7 C s
242 -2.196490 9 C s 40 2.046933 2 C px
217 -1.753069 8 C s 140 -1.667910 5 C dxx
68 -1.320959 3 C s 127 -1.291707 5 C px
244 -1.258366 9 C py 271 1.253059 10 C s
Vector 310 Occ=0.000000D+00 E= 4.207013D+00
MO Center= 1.2D+00, 4.8D-01, -4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.645951 7 C s 271 -8.307650 10 C s
242 7.594284 9 C s 213 -7.413383 8 C s
217 7.253916 8 C s 155 -6.090919 6 C s
180 -4.715024 7 C s 130 4.105485 5 C s
159 -3.996070 6 C s 267 3.983126 10 C s
Vector 311 Occ=0.000000D+00 E= 4.221625D+00
MO Center= -2.5D-01, -3.2D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.536205 6 C s 271 3.037025 10 C s
213 -2.888432 8 C s 69 -2.576116 3 C px
127 -2.163448 5 C px 140 2.148491 5 C dxx
257 -1.954549 9 C dxy 122 1.828846 5 C s
97 -1.812508 4 O s 184 -1.792883 7 C s
Vector 312 Occ=0.000000D+00 E= 4.243560D+00
MO Center= -4.3D-01, -6.0D-01, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.206470 8 C s 213 -4.128861 8 C s
39 3.906467 2 C s 242 3.505447 9 C s
140 -2.642577 5 C dxx 155 -2.582473 6 C s
69 2.507302 3 C px 267 2.495463 10 C s
151 2.317052 6 C s 275 -2.296568 10 C s
Vector 313 Occ=0.000000D+00 E= 4.245541D+00
MO Center= 1.1D+00, 1.2D-01, -6.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.756176 9 C s 130 5.363613 5 C s
72 5.097444 3 C s 246 -4.655586 9 C s
131 3.670313 5 C px 185 -3.163133 7 C px
188 -2.929233 7 C s 126 -2.514267 5 C s
215 2.524260 8 C py 156 -2.359429 6 C px
Vector 314 Occ=0.000000D+00 E= 4.260700D+00
MO Center= -5.1D-01, -1.6D-01, 5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.293279 7 C s 188 -2.539546 7 C s
215 -2.484528 8 C py 243 -2.278933 9 C px
244 -2.008074 9 C py 272 -1.893869 10 C px
217 -1.860349 8 C s 186 -1.725279 7 C py
10 -1.602341 1 O s 140 1.577581 5 C dxx
Vector 315 Occ=0.000000D+00 E= 4.324279D+00
MO Center= 9.0D-02, -3.7D-02, 1.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.774081 5 C s 128 -3.681036 5 C py
246 -3.543868 9 C s 43 -3.399005 2 C s
185 -3.284524 7 C px 215 3.213534 8 C py
141 3.181220 5 C dxy 272 3.083726 10 C px
156 -2.824709 6 C px 243 2.833243 9 C px
Vector 316 Occ=0.000000D+00 E= 4.367240D+00
MO Center= 1.4D+00, 7.4D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.475788 5 C py 215 -5.171579 8 C py
185 4.930819 7 C px 188 -4.647462 7 C s
272 -4.279852 10 C px 244 -4.094109 9 C py
242 -3.881935 9 C s 157 3.859931 6 C py
342 3.849114 16 H s 332 -3.715406 15 H s
Vector 317 Occ=0.000000D+00 E= 4.434191D+00
MO Center= 7.7D-01, -6.3D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.630142 5 C py 272 -6.081799 10 C px
243 -4.320961 9 C px 157 4.263187 6 C py
185 4.137189 7 C px 242 3.967220 9 C s
156 3.805826 6 C px 215 -3.824263 8 C py
332 2.835735 15 H s 141 2.762906 5 C dxy
Vector 318 Occ=0.000000D+00 E= 4.479246D+00
MO Center= 1.5D+00, 1.7D-01, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.445226 17 H s 362 -7.066624 18 H s
170 6.630190 6 C dxy 288 6.027047 10 C dyy
257 5.192077 9 C dxy 184 5.085117 7 C s
322 4.555091 14 H s 155 -4.518276 6 C s
259 -3.867908 9 C dyy 332 -3.877687 15 H s
Vector 319 Occ=0.000000D+00 E= 4.522323D+00
MO Center= 5.6D-01, 4.0D-01, -8.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -5.134073 14 H s 126 5.101183 5 C s
213 -5.047522 8 C s 180 -4.773068 7 C s
151 4.692738 6 C s 122 -4.430981 5 C s
230 4.353079 8 C dyy 143 -4.330251 5 C dyy
68 -4.179873 3 C s 209 4.196471 8 C s
Vector 320 Occ=0.000000D+00 E= 4.588567D+00
MO Center= 4.6D-01, -8.4D-02, 1.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.302278 10 C s 126 7.562820 5 C s
155 -6.891127 6 C s 342 -5.774120 16 H s
242 5.353396 9 C s 143 -5.276223 5 C dyy
170 5.124907 6 C dxy 227 4.827246 8 C dxx
68 4.623091 3 C s 184 4.541387 7 C s
Vector 321 Occ=0.000000D+00 E= 4.695051D+00
MO Center= 1.5D+00, 9.3D-01, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.911057 18 H s 184 2.779302 7 C s
246 -2.424656 9 C s 131 2.111420 5 C px
271 -2.098529 10 C s 288 -2.059744 10 C dyy
213 1.706804 8 C s 43 1.657376 2 C s
277 1.542971 10 C py 333 -1.478292 15 H s
Vector 322 Occ=0.000000D+00 E= 4.704764D+00
MO Center= 1.9D+00, -1.0D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.306145 5 C s 242 2.808896 9 C s
131 2.790538 5 C px 170 2.469328 6 C dxy
155 -2.264988 6 C s 322 2.262771 14 H s
188 -1.989452 7 C s 72 1.928796 3 C s
213 1.882333 8 C s 217 1.772944 8 C s
Vector 323 Occ=0.000000D+00 E= 4.766970D+00
MO Center= -2.4D-02, -5.0D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.728711 2 C s 131 4.656513 5 C px
155 3.575546 6 C s 159 -3.431463 6 C s
246 -3.221865 9 C s 271 3.086952 10 C s
73 3.063896 3 C px 74 2.991042 3 C py
170 -2.589117 6 C dxy 126 -2.562430 5 C s
Vector 324 Occ=0.000000D+00 E= 4.954520D+00
MO Center= 1.5D-01, -9.7D-02, 9.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.929918 5 C s 43 -4.037074 2 C s
217 3.106067 8 C s 188 -2.965921 7 C s
72 2.832546 3 C s 131 2.345249 5 C px
123 -2.283162 5 C px 126 2.100515 5 C s
122 -1.971588 5 C s 143 -1.886025 5 C dyy
Vector 325 Occ=0.000000D+00 E= 5.071289D+00
MO Center= -2.1D+00, 5.8D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.559292 2 C s 96 -1.531280 4 O pz
130 -1.515351 5 C s 92 1.218858 4 O pz
126 1.203147 5 C s 100 1.073584 4 O pz
75 0.919534 3 C pz 217 -0.840483 8 C s
69 -0.769573 3 C px 188 0.769825 7 C s
Vector 326 Occ=0.000000D+00 E= 5.078910D+00
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.584223 9 C s 38 1.230032 2 C pz
188 -1.191773 7 C s 302 1.030006 12 H s
271 1.013412 10 C s 126 -0.976106 5 C s
128 0.894714 5 C py 219 0.878811 8 C py
312 -0.862044 13 H s 51 -0.854197 2 C dyz
Vector 327 Occ=0.000000D+00 E= 5.093121D+00
MO Center= 1.9D+00, 8.0D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.870952 10 C dxy 128 1.723706 5 C py
141 1.694878 5 C dxy 180 -1.522325 7 C s
155 -1.506818 6 C s 182 1.490193 7 C py
211 1.425976 8 C py 124 1.392182 5 C py
217 -1.387445 8 C s 228 -1.379419 8 C dxy
Vector 328 Occ=0.000000D+00 E= 5.103651D+00
MO Center= 1.9D+00, 9.3D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.893631 8 C s 259 -1.878525 9 C dyy
209 1.782246 8 C s 248 1.762370 9 C py
68 1.727775 3 C s 246 1.511476 9 C s
218 1.494140 8 C px 352 1.498588 17 H s
275 1.475179 10 C s 238 -1.465251 9 C s
Vector 329 Occ=0.000000D+00 E= 5.131188D+00
MO Center= 3.5D-01, -3.0D-01, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.034102 2 C s 130 -2.823526 5 C s
74 2.655799 3 C py 332 2.015332 15 H s
277 1.903673 10 C py 201 -1.880735 7 C dyy
73 1.733940 3 C px 217 -1.629734 8 C s
190 -1.617951 7 C py 151 1.521977 6 C s
Vector 330 Occ=0.000000D+00 E= 5.151587D+00
MO Center= -2.1D+00, -1.3D+00, -1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.069310 5 C s 271 -1.886184 10 C s
217 -1.681076 8 C s 275 1.547199 10 C s
141 1.432798 5 C dxy 39 1.425113 2 C s
83 1.377340 3 C dxy 68 -1.356758 3 C s
246 1.247962 9 C s 248 1.250499 9 C py
Vector 331 Occ=0.000000D+00 E= 5.237272D+00
MO Center= 2.1D+00, 6.0D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.143615 8 C dxx 257 4.818107 9 C dxy
201 -4.670853 7 C dyy 342 -4.260927 16 H s
170 -3.789810 6 C dxy 332 3.764634 15 H s
352 3.780062 17 H s 68 -3.616179 3 C s
288 3.331198 10 C dyy 180 -3.015733 7 C s
Vector 332 Occ=0.000000D+00 E= 5.296211D+00
MO Center= 1.4D+00, 6.5D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.658208 7 C px 43 2.558515 2 C s
199 2.504002 7 C dxy 228 -2.462959 8 C dxy
211 2.422565 8 C py 124 -2.383877 5 C py
246 -2.244999 9 C s 152 -2.210243 6 C px
141 -2.155585 5 C dxy 268 2.136303 10 C px
Vector 333 Occ=0.000000D+00 E= 5.403507D+00
MO Center= -1.4D+00, 3.1D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.711311 2 C s 141 4.771138 5 C dxy
74 3.192055 3 C py 73 3.058990 3 C px
130 -3.059155 5 C s 83 2.565642 3 C dxy
69 -2.474811 3 C px 127 -2.466252 5 C px
217 -2.299767 8 C s 288 2.164097 10 C dyy
Vector 334 Occ=0.000000D+00 E= 5.681441D+00
MO Center= -2.7D+00, -1.3D+00, 2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.779413 2 C s 70 2.012886 3 C py
127 2.015734 5 C px 69 1.881871 3 C px
82 1.621412 3 C dxx 217 -1.352680 8 C s
72 1.317944 3 C s 36 1.106884 2 C px
271 -1.111682 10 C s 8 1.025038 1 O py
Vector 335 Occ=0.000000D+00 E= 5.998731D+00
MO Center= -3.1D+00, -1.5D+00, -2.1D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 -1.746515 11 H s 72 1.721037 3 C s
217 -1.687464 8 C s 7 -1.482601 1 O px
8 1.167905 1 O py 25 -1.077863 1 O dxy
276 1.033268 10 C px 160 0.951318 6 C px
3 0.922369 1 O px 26 -0.856948 1 O dxz
Vector 336 Occ=0.000000D+00 E= 6.301416D+00
MO Center= -1.8D+00, 5.2D-01, 2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.796980 3 C dxy 143 2.405219 5 C dyy
65 2.377917 3 C px 155 2.160764 6 C s
66 -1.838331 3 C py 95 -1.789684 4 O py
64 -1.734213 3 C s 94 1.669166 4 O px
170 -1.509563 6 C dxy 112 -1.477964 4 O dxy
Vector 337 Occ=0.000000D+00 E= 6.817980D+00
MO Center= -2.1D+00, 6.8D-01, 3.0D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.396782 4 O dxz 109 1.280158 4 O dyz
43 -1.050709 2 C s 39 -0.964833 2 C s
113 -0.750857 4 O dxz 115 -0.690698 4 O dyz
130 0.629976 5 C s 14 0.547285 1 O s
68 0.489089 3 C s 188 -0.458071 7 C s
Vector 338 Occ=0.000000D+00 E= 6.882098D+00
MO Center= -2.3D+00, 8.2D-02, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.803254 8 C s 39 -1.100355 2 C s
83 -1.056351 3 C dxy 130 0.995356 5 C s
106 -0.983880 4 O dxy 155 0.893707 6 C s
275 -0.795574 10 C s 184 -0.759319 7 C s
110 0.738058 4 O dzz 69 -0.674500 3 C px
Vector 339 Occ=0.000000D+00 E= 6.971340D+00
MO Center= -2.8D+00, -9.5D-01, -7.4D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.186667 3 C dxy 217 -1.028358 8 C s
43 0.865946 2 C s 130 -0.844273 5 C s
141 0.844282 5 C dxy 21 0.713504 1 O dyy
39 0.662346 2 C s 69 -0.657149 3 C px
20 0.648012 1 O dxz 106 0.649349 4 O dxy
Vector 340 Occ=0.000000D+00 E= 7.040093D+00
MO Center= -2.4D+00, -1.1D-01, 1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.171963 4 O dyz 107 -1.037012 4 O dxz
115 -0.859222 4 O dyz 69 -0.834098 3 C px
127 -0.792408 5 C px 126 0.787890 5 C s
113 0.767101 4 O dxz 246 0.731756 9 C s
20 -0.722135 1 O dxz 19 0.597204 1 O dxy
Vector 341 Occ=0.000000D+00 E= 7.057694D+00
MO Center= -2.7D+00, -8.6D-01, 1.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -1.187267 5 C px 19 1.122432 1 O dxy
69 -1.053661 3 C px 130 -0.957048 5 C s
43 0.925361 2 C s 109 -0.889133 4 O dyz
246 0.878493 9 C s 25 -0.806810 1 O dxy
126 0.762542 5 C s 55 0.718899 2 C dxz
Vector 342 Occ=0.000000D+00 E= 7.121693D+00
MO Center= -3.0D+00, -1.5D+00, -1.1D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.907305 1 O s 22 -1.510797 1 O dyz
39 1.462378 2 C s 68 -1.358718 3 C s
292 -1.148291 11 H s 28 1.114335 1 O dyz
20 -1.028795 1 O dxz 13 0.867097 1 O pz
12 0.857127 1 O py 126 0.828869 5 C s
Vector 343 Occ=0.000000D+00 E= 7.271959D+00
MO Center= -2.9D+00, -1.2D+00, -5.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.675720 1 O s 97 2.704350 4 O s
39 -2.197953 2 C s 70 -2.080628 3 C py
271 1.804912 10 C s 130 1.484754 5 C s
128 1.474742 5 C py 188 -1.364367 7 C s
68 1.298257 3 C s 131 1.080467 5 C px
Vector 344 Occ=0.000000D+00 E= 7.304958D+00
MO Center= -2.2D+00, 4.2D-01, 2.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.968490 4 O s 271 2.932981 10 C s
39 -2.848870 2 C s 70 -2.597997 3 C py
85 -2.530565 3 C dyy 98 2.070523 4 O px
128 1.939381 5 C py 35 1.804974 2 C s
10 -1.702677 1 O s 127 -1.456180 5 C px
Vector 345 Occ=0.000000D+00 E= 7.349081D+00
MO Center= -2.1D+00, 5.8D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.862570 4 O s 82 -2.876502 3 C dxx
43 -2.703890 2 C s 126 -2.398972 5 C s
141 2.365563 5 C dxy 99 -2.044892 4 O py
74 -1.980607 3 C py 170 1.821536 6 C dxy
130 1.727650 5 C s 322 1.388321 14 H s
Vector 346 Occ=0.000000D+00 E= 7.499532D+00
MO Center= -3.1D+00, -1.7D+00, -1.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.992819 11 H s 11 1.706694 1 O px
72 1.411390 3 C s 39 -1.401616 2 C s
246 -1.313317 9 C s 130 1.294614 5 C s
26 1.202937 1 O dxz 20 -1.160417 1 O dxz
19 -1.148822 1 O dxy 25 1.129417 1 O dxy
Vector 347 Occ=0.000000D+00 E= 8.557707D+00
MO Center= 1.7D+00, 5.6D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.366788 8 C s 238 3.049755 9 C s
151 2.982253 6 C s 180 2.995665 7 C s
267 2.962325 10 C s 122 2.322278 5 C s
213 2.314484 8 C s 126 2.082349 5 C s
155 1.841718 6 C s 184 1.848502 7 C s
Vector 348 Occ=0.000000D+00 E= 8.693435D+00
MO Center= 1.5D+00, 5.2D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.565696 7 C s 151 3.516541 6 C s
238 -3.513697 9 C s 267 -3.478420 10 C s
184 2.734551 7 C s 242 -2.704671 9 C s
271 -2.442554 10 C s 155 2.399152 6 C s
168 -1.610854 6 C dzz 284 1.610611 10 C dzz
Vector 349 Occ=0.000000D+00 E= 8.703099D+00
MO Center= 1.3D+00, 4.6D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.459040 5 C s 209 -3.748479 8 C s
126 3.277248 5 C s 213 -3.082247 8 C s
217 -2.394759 8 C s 267 2.391731 10 C s
151 2.221143 6 C s 139 -2.035391 5 C dzz
134 -2.002940 5 C dxx 137 -1.994688 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.818215D+00
MO Center= -1.7D+00, -1.5D+00, 2.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.665181 2 C s 35 5.825943 2 C s
47 -3.168587 2 C dxx 52 -3.178518 2 C dzz
50 -3.155909 2 C dyy 53 -2.945964 2 C dxx
58 -2.932209 2 C dzz 56 -2.865703 2 C dyy
43 2.749791 2 C s 217 2.739657 8 C s
Vector 351 Occ=0.000000D+00 E= 8.861904D+00
MO Center= -1.0D+00, -5.7D-02, 1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.300012 3 C s 64 5.954821 3 C s
79 -2.954394 3 C dyy 76 -2.938682 3 C dxx
81 -2.932563 3 C dzz 85 -2.548930 3 C dyy
87 -2.448564 3 C dzz 82 -2.406625 3 C dxx
130 -2.093995 5 C s 72 -1.986987 3 C s
Vector 352 Occ=0.000000D+00 E= 8.942844D+00
MO Center= 1.6D+00, 4.3D-01, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.356626 9 C s 155 5.490942 6 C s
246 -5.362961 9 C s 217 5.083949 8 C s
213 -3.854727 8 C s 275 -3.664250 10 C s
130 3.554731 5 C s 126 -3.322760 5 C s
238 3.208672 9 C s 151 2.986484 6 C s
Vector 353 Occ=0.000000D+00 E= 8.946311D+00
MO Center= 1.4D+00, 5.9D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.124460 8 C s 130 5.926735 5 C s
184 5.785966 7 C s 188 -5.616985 7 C s
213 -4.972080 8 C s 271 4.761849 10 C s
126 -4.659306 5 C s 159 -4.276741 6 C s
68 3.737438 3 C s 275 -3.220691 10 C s
Vector 354 Occ=0.000000D+00 E= 9.057611D+00
MO Center= 1.3D+00, 5.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.191846 5 C s 155 -6.863542 6 C s
271 -6.432381 10 C s 184 6.258759 7 C s
242 6.028006 9 C s 213 -5.687843 8 C s
68 -2.604747 3 C s 151 -2.390078 6 C s
122 2.305909 5 C s 180 2.292736 7 C s
Vector 355 Occ=0.000000D+00 E= 1.777365D+01
MO Center= -3.0D+00, -1.3D+00, -8.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.201761 1 O s 10 5.725001 1 O s
43 3.192543 2 C s 14 -3.153491 1 O s
18 -3.082917 1 O dxx 21 -3.084315 1 O dyy
23 -3.092220 1 O dzz 97 -2.846613 4 O s
93 -2.752028 4 O s 24 -2.549035 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.783421D+01
MO Center= -2.2D+00, 4.4D-01, 2.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.023840 4 O s 97 7.017834 4 O s
43 3.728440 2 C s 105 -3.095670 4 O dxx
108 -3.089868 4 O dyy 110 -3.089027 4 O dzz
6 2.865891 1 O s 116 -2.659553 4 O dzz
111 -2.601594 4 O dxx 114 -2.608148 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.449858D+01
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.788805 7 C s 242 2.739816 9 C s
151 2.668976 6 C s 238 2.665297 9 C s
180 2.640047 7 C s 209 2.618937 8 C s
267 2.466825 10 C s 39 2.261892 2 C s
155 2.267771 6 C s 234 -2.068639 9 C s
Vector 358 Occ=0.000000D+00 E= 3.553974D+01
MO Center= -2.7D-01, -5.8D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.598655 2 C s 68 4.472928 3 C s
217 4.394135 8 C s 213 -4.363690 8 C s
35 4.140000 2 C s 43 3.712534 2 C s
159 -3.318077 6 C s 31 -3.226659 2 C s
209 -3.025920 8 C s 64 2.785507 3 C s
Vector 359 Occ=0.000000D+00 E= 3.569482D+01
MO Center= -7.4D-02, -1.1D-01, 8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.561182 2 C s 68 -5.549511 3 C s
155 -3.999536 6 C s 217 -3.271479 8 C s
213 3.226815 8 C s 64 -2.491993 3 C s
31 -2.455422 2 C s 35 2.466075 2 C s
209 2.336036 8 C s 60 2.318797 3 C s
Vector 360 Occ=0.000000D+00 E= 3.580846D+01
MO Center= 2.1D+00, 4.4D-01, -2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.784100 9 C s 184 -5.467564 7 C s
238 4.075739 9 C s 246 -3.647523 9 C s
180 -3.562897 7 C s 234 -3.357887 9 C s
176 2.822700 7 C s 155 2.776382 6 C s
256 -2.710576 9 C dxx 248 -2.479485 9 C py
Vector 361 Occ=0.000000D+00 E= 3.591372D+01
MO Center= 9.9D-01, 6.6D-02, -7.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.763033 8 C s 271 6.065178 10 C s
188 -5.235895 7 C s 184 5.056297 7 C s
130 4.578923 5 C s 43 -4.161845 2 C s
213 -3.679423 8 C s 267 3.636403 10 C s
155 -3.523413 6 C s 263 -3.118199 10 C s
Vector 362 Occ=0.000000D+00 E= 3.600790D+01
MO Center= 3.8D-01, 5.6D-01, 2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.025227 8 C s 130 7.051828 5 C s
213 -5.120330 8 C s 246 -4.846482 9 C s
159 -4.305416 6 C s 126 -4.273431 5 C s
275 -4.250612 10 C s 72 3.955566 3 C s
242 3.731872 9 C s 64 -3.695817 3 C s
Vector 363 Occ=0.000000D+00 E= 3.618841D+01
MO Center= 5.1D-01, 2.2D-01, -8.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.749302 5 C s 217 -5.367058 8 C s
122 4.242099 5 C s 68 -3.605721 3 C s
118 -3.127870 5 C s 143 -2.705204 5 C dyy
267 2.672812 10 C s 151 2.580825 6 C s
130 -2.562375 5 C s 159 2.256109 6 C s
Vector 364 Occ=0.000000D+00 E= 3.663836D+01
MO Center= 1.1D+00, 3.9D-01, -8.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.400846 5 C s 155 -5.048826 6 C s
271 -4.621222 10 C s 68 -3.989182 3 C s
184 3.795758 7 C s 242 3.669264 9 C s
267 -3.580536 10 C s 180 3.400516 7 C s
209 -3.241249 8 C s 238 3.174687 9 C s
Vector 365 Occ=0.000000D+00 E= 6.741218D+01
MO Center= -3.0D+00, -1.5D+00, -1.2D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.990222 1 O s 6 5.211820 1 O s
2 -4.235601 1 O s 43 3.997108 2 C s
14 -3.604212 1 O s 1 2.639167 1 O s
24 -2.443800 1 O dxx 27 -2.415134 1 O dyy
29 -2.399781 1 O dzz 18 -2.296002 1 O dxx
Vector 366 Occ=0.000000D+00 E= 6.752613D+01
MO Center= -2.1D+00, 6.4D-01, 2.9D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.458291 4 O s 93 5.017557 4 O s
89 -4.245520 4 O s 43 3.662784 2 C s
88 2.641087 4 O s 116 -2.553499 4 O dzz
111 -2.511571 4 O dxx 114 -2.513611 4 O dyy
105 -2.316926 4 O dxx 108 -2.314677 4 O dyy
center of mass
--------------
x = -0.04642894 y = 0.01802895 z = -0.00454616
moments of inertia (a.u.)
------------------
749.072010698894 -586.314185056160 153.578245597154
-586.314185056160 2058.602950442751 4.030536306774
153.578245597154 4.030536306774 2746.254670011086
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.390803 0.534161 0.534161 0.322481
1 0 1 0 -0.121897 0.206046 0.206046 -0.533988
1 0 0 1 0.294780 0.109417 0.109417 0.075946
2 2 0 0 -44.334600 -572.569989 -572.569989 1100.805377
2 1 1 0 -0.457347 -159.255152 -159.255152 318.052957
2 1 0 1 -3.117139 42.624174 42.624174 -88.365486
2 0 2 0 -42.113746 -226.646132 -226.646132 411.178518
2 0 1 1 -1.208415 1.770589 1.770589 -4.749593
2 0 0 2 -45.162074 -32.460228 -32.460228 19.758382
Line search:
step= 1.00 grad=-5.7D-03 hess= 3.3D-03 energy= -460.259752 mode=downhill
new step= 0.87 predicted energy= -460.259810
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 O 8.0000 -3.08867295 -1.67248694 -0.14154226
2 C 6.0000 -1.74883852 -1.55074227 0.30264235
3 C 6.0000 -1.25845302 -0.11434814 0.20069256
4 O 8.0000 -2.07476454 0.77293292 0.30893791
5 C 6.0000 0.19546693 0.18402824 0.02797683
6 C 6.0000 0.60139711 1.52284641 0.04812444
7 C 6.0000 1.93916004 1.85791734 -0.10905278
8 C 6.0000 2.89279955 0.85896974 -0.28965884
9 C 6.0000 2.50207426 -0.47481715 -0.31309326
10 C 6.0000 1.16161578 -0.81196569 -0.15350106
11 H 1.0000 -3.60414586 -1.00051135 0.31442349
12 H 1.0000 -1.15698588 -2.23443798 -0.29870753
13 H 1.0000 -1.66770292 -1.84876348 1.35569408
14 H 1.0000 -0.13774589 2.29904073 0.18655275
15 H 1.0000 2.23926480 2.89718148 -0.09295868
16 H 1.0000 3.93589431 1.11929022 -0.41360656
17 H 1.0000 3.23845516 -1.25391747 -0.45841508
18 H 1.0000 0.89677913 -1.85851661 -0.18209585
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 483.0284598916
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2790099676 -0.4643731870 0.0658252909
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.99002E-07
Largest S eigenvalue : 5.92636E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.99D-07 2.18D-06 3.00D-06 5.93D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 1234.9
Time prior to 1st pass: 1235.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2597686656 -9.43D+02 1.14D-04 4.52D-04 1268.7
d= 0,ls=0.0,diis 2 -460.2598262527 -5.76D-05 2.18D-05 3.26D-05 1302.4
d= 0,ls=0.0,diis 3 -460.2598235714 2.68D-06 1.26D-05 6.32D-05 1336.4
d= 0,ls=0.0,diis 4 -460.2598288493 -5.28D-06 3.48D-06 4.54D-06 1369.8
d= 0,ls=0.0,diis 5 -460.2598292880 -4.39D-07 1.02D-06 2.43D-07 1403.4
Total DFT energy = -460.259829288049
One electron energy = -1581.636958579952
Coulomb energy = 701.989468701098
Exchange-Corr. energy = -63.640799300801
Nuclear repulsion energy = 483.028459891606
Numeric. integr. density = 71.999965118977
Total iterative time = 168.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913502D+01
MO Center= -3.1D+00, -1.7D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552706 1 O s 2 0.463318 1 O s
10 0.034119 1 O s 43 0.025980 2 C s
Vector 2 Occ=2.000000D+00 E=-1.913095D+01
MO Center= -2.1D+00, 7.7D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552670 4 O s 89 0.463328 4 O s
97 0.042339 4 O s
Vector 3 Occ=2.000000D+00 E=-1.027516D+01
MO Center= -1.3D+00, -1.1D-01, 2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565218 3 C s 60 0.452975 3 C s
68 0.059641 3 C s 64 0.034378 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023670D+01
MO Center= -1.7D+00, -1.6D+00, 3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.452960 2 C s
39 0.067534 2 C s 43 0.036427 2 C s
35 0.030701 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020626D+01
MO Center= 2.4D-01, 1.4D-01, 1.9D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.550988 5 C s 118 0.441193 5 C s
262 0.124646 10 C s 263 0.099870 10 C s
126 0.049789 5 C s 217 -0.040336 8 C s
130 -0.037442 5 C s 122 0.035731 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020497D+01
MO Center= 1.1D+00, -7.6D-01, -1.4D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.550645 10 C s 263 0.441041 10 C s
117 -0.124708 5 C s 118 -0.099839 5 C s
267 0.039752 10 C s 271 0.038402 10 C s
217 0.029885 8 C s 188 -0.027990 7 C s
130 0.025747 5 C s 233 0.025812 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020183D+01
MO Center= 2.9D+00, 8.5D-01, -2.9D-01, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561691 8 C s 205 0.450032 8 C s
213 0.052564 8 C s 233 0.052562 9 C s
217 -0.051173 8 C s 234 0.042212 9 C s
209 0.037574 8 C s 130 -0.034168 5 C s
175 0.033327 7 C s 176 0.026800 7 C s
Vector 8 Occ=2.000000D+00 E=-1.019867D+01
MO Center= 2.5D+00, -4.6D-01, -3.1D-01, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561957 9 C s 234 0.450225 9 C s
204 -0.052116 8 C s 242 0.051746 9 C s
205 -0.041671 8 C s 238 0.036467 9 C s
217 0.033138 8 C s 262 -0.025995 10 C s
Vector 9 Occ=2.000000D+00 E=-1.019753D+01
MO Center= 8.9D-01, 1.6D+00, 1.5D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.501560 6 C s 147 0.401819 6 C s
175 0.259004 7 C s 176 0.207608 7 C s
155 0.037883 6 C s 151 0.035641 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019680D+01
MO Center= 1.7D+00, 1.8D+00, -7.6D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.501053 7 C s 176 0.401381 7 C s
146 -0.259740 6 C s 147 -0.207953 6 C s
184 0.047367 7 C s 180 0.033372 7 C s
217 0.031462 8 C s 204 -0.029622 8 C s
188 -0.029453 7 C s 246 0.027366 9 C s
Vector 11 Occ=2.000000D+00 E=-1.069460D+00
MO Center= -2.0D+00, 1.8D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.431756 4 O s 97 0.299571 4 O s
64 0.210363 3 C s 6 0.180036 1 O s
89 -0.148796 4 O s 10 0.115005 1 O s
35 0.097682 2 C s 88 -0.096634 4 O s
60 -0.092455 3 C s 68 0.083356 3 C s
Vector 12 Occ=2.000000D+00 E=-1.026679D+00
MO Center= -2.8D+00, -1.2D+00, 4.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.480893 1 O s 10 0.303235 1 O s
93 -0.199957 4 O s 2 -0.161367 1 O s
97 -0.139084 4 O s 35 0.126510 2 C s
1 -0.104644 1 O s 291 0.084982 11 H s
89 0.068214 4 O s 64 -0.065383 3 C s
Vector 13 Occ=2.000000D+00 E=-8.827496D-01
MO Center= 1.4D+00, 4.5D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.219936 10 C s 122 0.217532 5 C s
151 0.205346 6 C s 209 0.202551 8 C s
238 0.200652 9 C s 180 0.194353 7 C s
118 -0.082602 5 C s 126 0.081058 5 C s
263 -0.079843 10 C s 234 -0.075362 9 C s
Vector 14 Occ=2.000000D+00 E=-7.891004D-01
MO Center= 9.3D-01, 2.7D-01, -5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.264223 5 C s 209 -0.252781 8 C s
180 -0.183301 7 C s 64 0.156792 3 C s
267 0.139633 10 C s 238 -0.122015 9 C s
35 0.116850 2 C s 93 -0.113515 4 O s
97 -0.103928 4 O s 118 -0.098660 5 C s
Vector 15 Occ=2.000000D+00 E=-7.716127D-01
MO Center= 1.5D+00, 5.0D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.277969 6 C s 238 -0.271037 9 C s
267 -0.223529 10 C s 180 0.219911 7 C s
242 -0.104675 9 C s 147 -0.102889 6 C s
234 0.101060 9 C s 155 0.097619 6 C s
263 0.082606 10 C s 176 -0.081775 7 C s
Vector 16 Occ=2.000000D+00 E=-7.293586D-01
MO Center= -9.6D-01, -8.3D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.356780 2 C s 64 0.166348 3 C s
6 -0.151438 1 O s 209 0.142382 8 C s
31 -0.123822 2 C s 43 -0.121942 2 C s
267 -0.114173 10 C s 10 -0.109492 1 O s
66 -0.104247 3 C py 39 0.100895 2 C s
Vector 17 Occ=2.000000D+00 E=-6.469709D-01
MO Center= 7.9D-01, 1.9D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.229757 8 C s 122 0.185286 5 C s
267 -0.169117 10 C s 64 0.157796 3 C s
35 -0.139134 2 C s 180 -0.130713 7 C s
43 0.116907 2 C s 65 0.104244 3 C px
151 -0.103420 6 C s 217 -0.095219 8 C s
Vector 18 Occ=2.000000D+00 E=-6.271595D-01
MO Center= 1.3D+00, 4.1D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.224457 9 C s 151 0.220805 6 C s
180 -0.186087 7 C s 267 -0.185402 10 C s
124 0.133519 5 C py 211 -0.128900 8 C py
120 0.094631 5 C py 207 -0.092479 8 C py
268 0.087778 10 C px 181 -0.086889 7 C px
Vector 19 Occ=2.000000D+00 E=-5.758347D-01
MO Center= 4.2D-02, -1.0D-01, -1.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.231861 3 C s 93 -0.132396 4 O s
123 -0.129863 5 C px 97 -0.125305 4 O s
7 -0.114718 1 O px 122 -0.104115 5 C s
153 0.104624 6 C py 238 0.104074 9 C s
37 0.100591 2 C py 209 -0.094082 8 C s
Vector 20 Occ=2.000000D+00 E=-5.472807D-01
MO Center= -3.4D-01, -3.1D-01, 4.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.218547 2 C s 37 -0.132905 2 C py
74 0.127227 3 C py 73 0.108342 3 C px
8 -0.105328 1 O py 7 0.103441 1 O px
66 0.097553 3 C py 269 -0.094630 10 C py
65 0.092246 3 C px 362 0.090979 18 H s
Vector 21 Occ=2.000000D+00 E=-5.147498D-01
MO Center= -6.4D-01, -3.8D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.148094 3 C s 38 -0.138595 2 C pz
7 0.133315 1 O px 97 -0.123179 4 O s
210 -0.111804 8 C px 312 -0.111457 13 H s
43 -0.109074 2 C s 93 -0.106784 4 O s
292 -0.099226 11 H s 342 -0.097418 16 H s
Vector 22 Occ=2.000000D+00 E=-4.919530D-01
MO Center= -2.7D-01, -3.2D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.220863 2 C s 130 -0.153115 5 C s
38 0.146240 2 C pz 312 0.130873 13 H s
73 0.126402 3 C px 74 0.114517 3 C py
268 0.112757 10 C px 34 0.101796 2 C pz
37 -0.101670 2 C py 66 0.100909 3 C py
Vector 23 Occ=2.000000D+00 E=-4.812004D-01
MO Center= 1.2D-01, 1.4D-01, -1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.183398 2 C s 97 0.144473 4 O s
93 0.139950 4 O s 95 0.138954 4 O py
65 0.125279 3 C px 211 -0.122237 8 C py
124 -0.121170 5 C py 74 0.108994 3 C py
130 -0.106055 5 C s 152 0.104926 6 C px
Vector 24 Occ=2.000000D+00 E=-4.693207D-01
MO Center= 7.4D-01, -9.4D-03, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.159029 7 C py 122 0.144717 5 C s
269 0.128419 10 C py 332 0.116359 15 H s
36 -0.114673 2 C px 7 0.112811 1 O px
178 0.112728 7 C py 209 -0.104762 8 C s
210 0.104120 8 C px 302 -0.100676 12 H s
Vector 25 Occ=2.000000D+00 E=-4.543437D-01
MO Center= -5.5D-02, 6.7D-02, 6.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.148137 4 O px 240 0.146184 9 C py
153 0.145342 6 C py 97 -0.135360 4 O s
124 -0.125542 5 C py 211 -0.125383 8 C py
66 0.109299 3 C py 98 0.108763 4 O px
90 0.104065 4 O px 236 0.103376 9 C py
Vector 26 Occ=2.000000D+00 E=-4.450801D-01
MO Center= 1.1D+00, 4.9D-01, -8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.159291 6 C px 239 0.159527 9 C px
322 -0.130437 14 H s 352 0.119728 17 H s
269 -0.118987 10 C py 182 -0.113566 7 C py
235 0.111723 9 C px 148 0.111127 6 C px
153 -0.105393 6 C py 268 -0.103296 10 C px
Vector 27 Occ=2.000000D+00 E=-4.290874D-01
MO Center= -9.7D-01, -2.4D-01, 9.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.154224 1 O px 95 0.145586 4 O py
97 0.143694 4 O s 94 -0.131098 4 O px
302 -0.131081 12 H s 36 -0.128752 2 C px
65 0.118017 3 C px 217 0.116605 8 C s
11 0.114699 1 O px 3 0.104144 1 O px
Vector 28 Occ=2.000000D+00 E=-4.139936D-01
MO Center= -8.1D-01, -1.4D-01, 6.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.187807 4 O pz 100 0.159112 4 O pz
67 0.157948 3 C pz 9 -0.135422 1 O pz
125 0.134155 5 C pz 92 0.127748 4 O pz
13 -0.109961 1 O pz 63 0.105899 3 C pz
10 0.103868 1 O s 71 0.101900 3 C pz
Vector 29 Occ=2.000000D+00 E=-3.843292D-01
MO Center= 1.1D+00, 3.2D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.118634 7 C px 239 0.114346 9 C px
210 -0.109160 8 C px 342 -0.105762 16 H s
8 0.103080 1 O py 152 -0.102095 6 C px
212 0.099550 8 C pz 10 -0.097268 1 O s
341 -0.091144 16 H s 268 -0.090319 10 C px
Vector 30 Occ=2.000000D+00 E=-3.794723D-01
MO Center= 8.1D-01, 5.2D-01, -8.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.169734 4 O pz 100 0.144313 4 O pz
152 -0.119187 6 C px 241 -0.119260 9 C pz
210 -0.117924 8 C px 92 0.115399 4 O pz
183 -0.115755 7 C pz 67 0.108165 3 C pz
212 -0.101921 8 C pz 268 -0.094060 10 C px
Vector 31 Occ=2.000000D+00 E=-3.684527D-01
MO Center= 1.1D+00, 5.0D-01, -9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.141744 5 C py 211 -0.141929 8 C py
153 -0.132084 6 C py 182 0.131164 7 C py
240 0.123816 9 C py 322 -0.119915 14 H s
269 -0.113461 10 C py 352 -0.108257 17 H s
43 -0.102374 2 C s 207 -0.101697 8 C py
Vector 32 Occ=2.000000D+00 E=-3.533887D-01
MO Center= -1.9D+00, -9.7D-01, -6.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.215173 1 O py 10 -0.190092 1 O s
72 -0.178075 3 C s 12 0.171978 1 O py
4 0.150124 1 O py 9 0.149940 1 O pz
217 0.141103 8 C s 96 0.130311 4 O pz
6 -0.124860 1 O s 38 -0.123833 2 C pz
Vector 33 Occ=2.000000D+00 E=-3.021397D-01
MO Center= -2.5D+00, -1.1D+00, 7.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.277482 1 O pz 13 0.250085 1 O pz
8 -0.215641 1 O py 12 -0.205218 1 O py
5 0.191217 1 O pz 94 -0.151302 4 O px
4 -0.148583 1 O py 98 -0.142310 4 O px
95 -0.133310 4 O py 99 -0.123387 4 O py
Vector 34 Occ=2.000000D+00 E=-2.807455D-01
MO Center= 1.2D+00, 5.2D-01, -9.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.206479 7 C pz 270 -0.203246 10 C pz
125 -0.178278 5 C pz 212 0.173581 8 C pz
274 -0.172370 10 C pz 187 0.170295 7 C pz
216 0.142564 8 C pz 129 -0.140918 5 C pz
179 0.135670 7 C pz 266 -0.134126 10 C pz
Vector 35 Occ=2.000000D+00 E=-2.774945D-01
MO Center= 1.4D+00, 5.2D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.225031 6 C pz 241 -0.223538 9 C pz
245 -0.187454 9 C pz 158 0.183437 6 C pz
150 0.147644 6 C pz 237 -0.147205 9 C pz
125 0.140786 5 C pz 212 -0.127703 8 C pz
129 0.113059 5 C pz 216 -0.105592 8 C pz
Vector 36 Occ=2.000000D+00 E=-2.675795D-01
MO Center= -1.8D+00, -1.5D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.286542 2 C s 95 0.220624 4 O py
94 0.215073 4 O px 99 0.214069 4 O py
98 0.209694 4 O px 130 -0.210613 5 C s
73 0.176907 3 C px 74 0.174491 3 C py
91 0.155247 4 O py 90 0.148766 4 O px
Vector 37 Occ=0.000000D+00 E=-7.906934D-02
MO Center= 9.8D-02, 3.1D-01, 6.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.301950 5 C pz 71 0.287192 3 C pz
216 0.235823 8 C pz 67 0.229627 3 C pz
100 -0.220542 4 O pz 162 -0.218873 6 C pz
96 -0.200165 4 O pz 220 0.194586 8 C pz
278 -0.188592 10 C pz 314 -0.181052 13 H s
Vector 38 Occ=0.000000D+00 E=-3.476282D-02
MO Center= 1.5D+00, 4.7D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.486293 10 C pz 249 -0.431193 9 C pz
191 0.405641 7 C pz 162 -0.326430 6 C pz
274 0.315157 10 C pz 187 0.309797 7 C pz
245 -0.296567 9 C pz 158 -0.289341 6 C pz
43 0.240695 2 C s 183 0.211556 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.519281D-02
MO Center= 2.0D+00, -6.8D-01, -6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.515479 2 C s 131 4.476223 5 C px
217 3.809569 8 C s 130 3.303415 5 C s
72 2.397144 3 C s 159 -2.272804 6 C s
246 -1.997339 9 C s 354 -1.901317 17 H s
188 -1.580439 7 C s 247 1.305963 9 C px
Vector 40 Occ=0.000000D+00 E=-2.019310D-03
MO Center= 2.9D-01, -2.6D-01, 4.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 1.957073 16 H s 43 1.911584 2 C s
218 -1.518804 8 C px 314 -1.498012 13 H s
188 -1.366829 7 C s 334 1.172091 15 H s
277 -0.862076 10 C py 304 -0.741681 12 H s
159 -0.703461 6 C s 160 -0.703163 6 C px
Vector 41 Occ=0.000000D+00 E= 4.251106D-03
MO Center= 1.2D+00, 3.8D-01, -2.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.626365 7 C s 334 -2.495738 15 H s
246 -2.273139 9 C s 354 2.114871 17 H s
364 2.011259 18 H s 247 -1.908635 9 C px
217 1.643834 8 C s 275 -1.596334 10 C s
190 1.541924 7 C py 219 -1.473977 8 C py
Vector 42 Occ=0.000000D+00 E= 1.407133D-02
MO Center= 1.6D+00, 5.7D-01, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.545243 5 C s 246 -3.458571 9 C s
131 3.101826 5 C px 344 2.684110 16 H s
72 2.611645 3 C s 218 -2.423423 8 C px
334 -2.179951 15 H s 277 -2.065800 10 C py
364 -2.051566 18 H s 190 1.894875 7 C py
Vector 43 Occ=0.000000D+00 E= 2.040834D-02
MO Center= -1.1D+00, -1.6D-01, 9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.868947 5 C s 364 -2.825063 18 H s
72 2.721528 3 C s 246 -2.706805 9 C s
131 2.379620 5 C px 277 -2.279320 10 C py
334 -1.838981 15 H s 188 -1.783124 7 C s
344 1.637129 16 H s 73 1.545653 3 C px
Vector 44 Occ=0.000000D+00 E= 2.400145D-02
MO Center= -1.4D-01, -1.1D+00, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.225707 2 C s 314 -3.571185 13 H s
304 3.395385 12 H s 130 -2.908809 5 C s
218 2.481614 8 C px 344 -2.454838 16 H s
46 1.938818 2 C pz 217 -1.895954 8 C s
73 1.854664 3 C px 74 1.696089 3 C py
Vector 45 Occ=0.000000D+00 E= 2.929712D-02
MO Center= 1.3D+00, -9.9D-02, -1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.356795 9 C s 130 -5.412520 5 C s
161 -5.048127 6 C py 131 -4.778032 5 C px
354 4.499951 17 H s 324 4.440638 14 H s
72 -4.285198 3 C s 248 4.234266 9 C py
344 -3.264377 16 H s 218 3.061038 8 C px
Vector 46 Occ=0.000000D+00 E= 4.182882D-02
MO Center= 7.3D-01, 3.0D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.915771 9 C s 72 -7.817075 3 C s
131 -7.205199 5 C px 130 -7.114431 5 C s
161 -5.340160 6 C py 188 3.853933 7 C s
43 -3.681130 2 C s 159 3.688748 6 C s
275 3.214267 10 C s 334 -3.140062 15 H s
Vector 47 Occ=0.000000D+00 E= 5.204881D-02
MO Center= 9.6D-01, 1.1D+00, -5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.092106 5 C s 217 11.309014 8 C s
188 -9.161941 7 C s 159 -7.446776 6 C s
131 6.862783 5 C px 72 6.628369 3 C s
190 6.234606 7 C py 246 -5.684056 9 C s
334 -5.448327 15 H s 275 -4.911870 10 C s
Vector 48 Occ=0.000000D+00 E= 5.758493D-02
MO Center= 1.5D+00, 7.5D-02, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.957297 18 H s 354 -2.967035 17 H s
277 2.729025 10 C py 188 2.626686 7 C s
130 -2.589301 5 C s 43 2.326018 2 C s
72 -2.296311 3 C s 248 -2.254615 9 C py
314 -2.053587 13 H s 246 1.699374 9 C s
Vector 49 Occ=0.000000D+00 E= 6.362737D-02
MO Center= 3.9D-01, -7.4D-01, -9.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 6.742662 18 H s 43 6.666359 2 C s
217 6.339723 8 C s 354 -5.047563 17 H s
275 -4.865053 10 C s 304 -4.742925 12 H s
248 -4.435378 9 C py 159 -3.713960 6 C s
131 3.456464 5 C px 277 3.426711 10 C py
Vector 50 Occ=0.000000D+00 E= 7.172468D-02
MO Center= -5.5D-01, -8.5D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.799336 2 C s 131 11.559097 5 C px
159 -6.667536 6 C s 217 5.567901 8 C s
74 5.307112 3 C py 246 -5.042034 9 C s
188 -5.015753 7 C s 45 4.623843 2 C py
73 3.617555 3 C px 130 3.482396 5 C s
Vector 51 Occ=0.000000D+00 E= 8.213342D-02
MO Center= 9.4D-01, 3.0D-01, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.122939 2 C s 131 7.695852 5 C px
74 3.684739 3 C py 72 3.357570 3 C s
246 -3.183222 9 C s 188 -2.858331 7 C s
73 2.620896 3 C px 159 -2.571469 6 C s
45 2.509976 2 C py 364 -2.189550 18 H s
Vector 52 Occ=0.000000D+00 E= 9.642205D-02
MO Center= 5.7D-01, -1.1D-01, 8.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.511925 8 C s 159 -13.341349 6 C s
131 11.994742 5 C px 130 11.328088 5 C s
43 11.125750 2 C s 188 -9.311733 7 C s
275 -9.345259 10 C s 218 -6.156625 8 C px
73 5.740690 3 C px 190 5.415119 7 C py
Vector 53 Occ=0.000000D+00 E= 9.718981D-02
MO Center= 1.4D+00, -6.3D-01, 6.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.384809 5 C px 43 11.753497 2 C s
72 10.331471 3 C s 246 -9.051488 9 C s
130 8.853842 5 C s 73 6.823940 3 C px
364 -6.727040 18 H s 277 -5.609493 10 C py
188 -5.317510 7 C s 74 5.240225 3 C py
Vector 54 Occ=0.000000D+00 E= 1.004374D-01
MO Center= -1.0D+00, -4.1D-01, 2.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.661796 8 C s 130 7.701658 5 C s
275 -7.072361 10 C s 248 -5.263292 9 C py
218 -4.979750 8 C px 159 -4.845171 6 C s
276 -3.841978 10 C px 160 -3.472015 6 C px
354 -3.386037 17 H s 44 -3.005387 2 C px
Vector 55 Occ=0.000000D+00 E= 1.048106D-01
MO Center= 1.2D+00, 4.2D-01, -8.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.283111 6 C s 73 6.249417 3 C px
188 -5.150675 7 C s 43 5.108561 2 C s
344 4.971491 16 H s 45 3.910824 2 C py
218 -3.874789 8 C px 304 2.885622 12 H s
277 -2.626675 10 C py 275 -2.602174 10 C s
Vector 56 Occ=0.000000D+00 E= 1.100175D-01
MO Center= 1.6D+00, 8.7D-01, -8.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.424035 15 H s 188 -5.736224 7 C s
277 -5.354836 10 C py 190 -5.170812 7 C py
218 -4.402304 8 C px 247 4.282242 9 C px
364 -4.253488 18 H s 130 3.492899 5 C s
72 3.374425 3 C s 344 3.164367 16 H s
Vector 57 Occ=0.000000D+00 E= 1.138507D-01
MO Center= 1.3D+00, -3.7D-02, -1.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.271201 5 C s 72 14.127401 3 C s
188 -11.930477 7 C s 246 -10.175911 9 C s
131 9.427226 5 C px 218 -8.490027 8 C px
159 -7.094933 6 C s 344 6.482631 16 H s
277 -6.418600 10 C py 161 6.263221 6 C py
Vector 58 Occ=0.000000D+00 E= 1.152673D-01
MO Center= 1.8D+00, 1.2D-01, 1.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 8.149156 7 C py 130 8.019656 5 C s
217 7.514013 8 C s 354 7.429536 17 H s
334 -6.553419 15 H s 43 -6.214006 2 C s
74 -5.306088 3 C py 247 -5.207952 9 C px
248 5.143528 9 C py 132 5.009652 5 C py
Vector 59 Occ=0.000000D+00 E= 1.194610D-01
MO Center= 8.2D-01, -1.2D-01, -6.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.094605 7 C s 364 9.917689 18 H s
219 -9.551335 8 C py 246 -8.794146 9 C s
277 8.588759 10 C py 275 -7.515810 10 C s
248 -7.397302 9 C py 217 6.008900 8 C s
73 -5.807986 3 C px 324 -5.381179 14 H s
Vector 60 Occ=0.000000D+00 E= 1.247086D-01
MO Center= 1.3D+00, -1.6D-03, -9.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.033383 9 C s 130 -15.717496 5 C s
217 -14.864783 8 C s 248 10.930342 9 C py
275 10.733808 10 C s 72 -9.296295 3 C s
131 -8.599781 5 C px 161 -8.369699 6 C py
219 8.243971 8 C py 43 6.842799 2 C s
Vector 61 Occ=0.000000D+00 E= 1.289103D-01
MO Center= 6.3D-01, -5.9D-02, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.307176 8 C s 130 19.514021 5 C s
43 -15.546041 2 C s 188 -14.753298 7 C s
218 -12.637043 8 C px 159 -11.415036 6 C s
190 10.789559 7 C py 275 -8.923924 10 C s
73 -7.921994 3 C px 364 -6.921377 18 H s
Vector 62 Occ=0.000000D+00 E= 1.309882D-01
MO Center= 6.2D-01, 1.1D-01, 6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.249901 9 C s 219 7.924987 8 C py
188 -7.774386 7 C s 130 -7.096392 5 C s
275 6.310483 10 C s 43 6.245550 2 C s
72 -6.073627 3 C s 248 5.720127 9 C py
189 -5.079601 7 C px 161 -4.299446 6 C py
Vector 63 Occ=0.000000D+00 E= 1.361223D-01
MO Center= -9.2D-02, -9.8D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.145290 9 C s 161 -8.089139 6 C py
304 -7.408775 12 H s 72 -6.894120 3 C s
248 5.864072 9 C py 190 5.420204 7 C py
131 -5.303938 5 C px 189 -5.093744 7 C px
314 5.019654 13 H s 73 -4.797112 3 C px
Vector 64 Occ=0.000000D+00 E= 1.412870D-01
MO Center= 1.7D-01, 3.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.173950 8 C s 159 -9.675960 6 C s
275 -9.537192 10 C s 43 -8.259454 2 C s
72 -7.417575 3 C s 130 7.379469 5 C s
188 -7.182099 7 C s 190 7.176090 7 C py
161 -6.972225 6 C py 189 -6.752674 7 C px
Vector 65 Occ=0.000000D+00 E= 1.486122D-01
MO Center= 1.9D-01, 6.6D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.327118 2 C s 217 -17.956427 8 C s
246 -13.277667 9 C s 131 11.736874 5 C px
74 11.032187 3 C py 161 10.777134 6 C py
73 10.525503 3 C px 190 -8.442370 7 C py
189 7.800209 7 C px 72 7.759361 3 C s
Vector 66 Occ=0.000000D+00 E= 1.523941D-01
MO Center= 3.4D-01, 5.4D-01, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.752395 2 C s 74 9.805572 3 C py
131 9.341283 5 C px 73 9.243280 3 C px
246 -8.896004 9 C s 161 8.378196 6 C py
190 -7.102710 7 C py 45 6.918982 2 C py
324 -5.690436 14 H s 130 -5.379204 5 C s
Vector 67 Occ=0.000000D+00 E= 1.594261D-01
MO Center= 3.4D-01, 4.0D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.354091 8 C s 275 -7.604110 10 C s
43 6.670685 2 C s 159 -5.693665 6 C s
246 -4.585884 9 C s 75 -4.196788 3 C pz
133 3.845336 5 C pz 248 -3.540617 9 C py
278 -3.226329 10 C pz 247 -2.806395 9 C px
Vector 68 Occ=0.000000D+00 E= 1.644259D-01
MO Center= 2.0D-01, -4.6D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.157140 8 C s 188 -8.295703 7 C s
219 5.797818 8 C py 277 5.506608 10 C py
248 -5.446113 9 C py 159 -5.183370 6 C s
130 4.975606 5 C s 275 -4.812069 10 C s
44 4.448663 2 C px 131 4.039438 5 C px
Vector 69 Occ=0.000000D+00 E= 1.673472D-01
MO Center= 2.9D-01, -3.3D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.710469 8 C s 275 -18.981051 10 C s
246 -18.818238 9 C s 43 17.029823 2 C s
159 -13.799979 6 C s 219 -8.902437 8 C py
248 -8.308081 9 C py 247 -8.109294 9 C px
74 7.975570 3 C py 188 6.823965 7 C s
Vector 70 Occ=0.000000D+00 E= 1.687344D-01
MO Center= 1.5D+00, 7.2D-01, -8.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.664672 2 C s 246 -12.447461 9 C s
188 12.266006 7 C s 217 -11.398659 8 C s
131 9.872321 5 C px 189 9.574400 7 C px
73 8.744757 3 C px 219 -8.564338 8 C py
334 -7.659203 15 H s 354 -7.200152 17 H s
Vector 71 Occ=0.000000D+00 E= 1.779139D-01
MO Center= -7.1D-01, -3.8D-01, -7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.222764 2 C s 159 -13.826676 6 C s
217 13.259968 8 C s 131 11.618160 5 C px
74 10.141904 3 C py 188 -8.283487 7 C s
73 7.895205 3 C px 275 -7.622961 10 C s
45 4.491014 2 C py 246 -4.272154 9 C s
Vector 72 Occ=0.000000D+00 E= 1.850949D-01
MO Center= -3.4D-02, 4.2D-01, 6.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.906476 7 C s 130 -41.974091 5 C s
72 -31.225238 3 C s 43 28.682777 2 C s
74 14.880510 3 C py 132 -14.874809 5 C py
248 -14.940081 9 C py 219 -12.967598 8 C py
276 -12.941514 10 C px 247 -10.847978 9 C px
Vector 73 Occ=0.000000D+00 E= 1.869991D-01
MO Center= 8.5D-01, -1.4D+00, -6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.008260 9 C s 364 17.149854 18 H s
217 15.757673 8 C s 131 -13.514681 5 C px
188 -12.206350 7 C s 219 12.123405 8 C py
72 -11.940669 3 C s 189 -11.567885 7 C px
277 11.123334 10 C py 218 -9.923131 8 C px
Vector 74 Occ=0.000000D+00 E= 2.010286D-01
MO Center= 5.7D-01, -2.7D-02, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.196461 9 C s 217 -21.912546 8 C s
275 19.593816 10 C s 219 18.734585 8 C py
130 -17.884476 5 C s 43 17.061948 2 C s
188 -14.891188 7 C s 248 13.871319 9 C py
74 10.415571 3 C py 189 -9.698530 7 C px
Vector 75 Occ=0.000000D+00 E= 2.105683D-01
MO Center= 8.7D-01, 1.3D-02, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -61.891681 9 C s 130 59.149911 5 C s
217 53.618444 8 C s 72 36.560903 3 C s
275 -34.269486 10 C s 131 32.794265 5 C px
159 -23.777388 6 C s 219 -22.788394 8 C py
248 -18.911062 9 C py 161 17.907013 6 C py
Vector 76 Occ=0.000000D+00 E= 2.124131D-01
MO Center= 3.0D-01, 1.1D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.311179 8 C s 72 -20.030617 3 C s
275 -17.684253 10 C s 159 -12.207733 6 C s
161 -10.318589 6 C py 43 10.144884 2 C s
130 -10.174216 5 C s 189 -9.300819 7 C px
247 -9.058006 9 C px 160 -7.570874 6 C px
Vector 77 Occ=0.000000D+00 E= 2.184015D-01
MO Center= 8.0D-01, -3.7D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.959581 5 C s 131 18.181355 5 C px
72 13.263088 3 C s 188 -10.744852 7 C s
217 10.404086 8 C s 246 -9.325874 9 C s
132 7.824716 5 C py 247 6.670207 9 C px
161 5.634822 6 C py 43 5.336689 2 C s
Vector 78 Occ=0.000000D+00 E= 2.195189D-01
MO Center= -1.1D+00, -4.6D-01, 1.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 42.366949 8 C s 159 -24.226867 6 C s
43 19.850116 2 C s 275 -16.853881 10 C s
188 -15.473148 7 C s 189 -12.193701 7 C px
72 -10.941439 3 C s 218 -9.864127 8 C px
190 9.661802 7 C py 160 -8.861800 6 C px
Vector 79 Occ=0.000000D+00 E= 2.267688D-01
MO Center= -6.4D-02, -3.0D-01, 6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.576361 2 C s 188 -45.403454 7 C s
131 43.151412 5 C px 159 -42.181955 6 C s
74 26.545953 3 C py 217 24.407080 8 C s
73 21.680818 3 C px 219 18.104357 8 C py
130 15.504338 5 C s 247 14.424534 9 C px
Vector 80 Occ=0.000000D+00 E= 2.372168D-01
MO Center= -6.0D-01, 1.9D-01, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 27.062321 9 C s 43 22.246937 2 C s
130 -21.754097 5 C s 72 -20.623920 3 C s
189 -16.375392 7 C px 74 14.980172 3 C py
219 14.178492 8 C py 159 -13.018631 6 C s
217 13.019851 8 C s 73 11.746119 3 C px
Vector 81 Occ=0.000000D+00 E= 2.602069D-01
MO Center= -4.3D-01, -2.0D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.326643 7 C s 130 -12.077440 5 C s
72 -11.738033 3 C s 43 8.795824 2 C s
217 6.538781 8 C s 276 -5.995656 10 C px
161 -5.465350 6 C py 247 -5.425165 9 C px
364 -4.488187 18 H s 219 -4.315744 8 C py
Vector 82 Occ=0.000000D+00 E= 2.638290D-01
MO Center= -4.3D-02, -8.0D-02, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.556442 8 C s 190 14.786354 7 C py
188 -13.072944 7 C s 130 12.783578 5 C s
159 -11.287888 6 C s 132 10.747397 5 C py
275 -9.493075 10 C s 74 -7.911538 3 C py
160 -7.373852 6 C px 334 -6.921705 15 H s
Vector 83 Occ=0.000000D+00 E= 2.646498D-01
MO Center= 1.4D+00, -3.2D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.645619 7 C s 246 -37.958859 9 C s
219 -31.490134 8 C py 248 -22.581643 9 C py
130 -22.285591 5 C s 277 19.144383 10 C py
247 -18.917749 9 C px 275 -18.747509 10 C s
218 15.858163 8 C px 189 15.502403 7 C px
Vector 84 Occ=0.000000D+00 E= 2.690582D-01
MO Center= 2.7D-01, -3.9D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 58.612658 8 C s 43 -29.945905 2 C s
275 -20.710041 10 C s 276 -18.618768 10 C px
72 -17.512633 3 C s 130 16.568463 5 C s
248 -16.396993 9 C py 73 -13.780571 3 C px
189 -11.971166 7 C px 160 -11.679540 6 C px
Vector 85 Occ=0.000000D+00 E= 2.786751D-01
MO Center= 8.8D-01, 6.3D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 40.443811 9 C s 72 -34.743536 3 C s
161 -22.756481 6 C py 217 22.633057 8 C s
131 -21.479040 5 C px 130 -21.278988 5 C s
189 -21.286220 7 C px 219 14.921962 8 C py
276 -13.696743 10 C px 73 -13.396646 3 C px
Vector 86 Occ=0.000000D+00 E= 2.827207D-01
MO Center= -6.9D-01, 1.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -28.882760 8 C s 72 27.906623 3 C s
188 -22.779451 7 C s 73 20.130186 3 C px
43 18.971389 2 C s 131 17.978571 5 C px
160 16.756025 6 C px 247 16.763668 9 C px
74 16.615536 3 C py 276 16.160968 10 C px
Vector 87 Occ=0.000000D+00 E= 2.925554D-01
MO Center= 8.6D-01, 3.8D-01, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.067605 6 C s 188 -16.627236 7 C s
43 15.874312 2 C s 247 11.713388 9 C px
218 -10.656070 8 C px 190 10.260492 7 C py
73 9.933607 3 C px 131 9.238159 5 C px
72 8.765896 3 C s 130 7.871494 5 C s
Vector 88 Occ=0.000000D+00 E= 3.003010D-01
MO Center= -1.2D+00, 5.1D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.480989 2 C s 217 -19.501404 8 C s
73 14.171860 3 C px 74 14.064289 3 C py
72 13.540190 3 C s 246 -13.453865 9 C s
190 -12.946624 7 C py 131 12.617694 5 C px
161 11.964361 6 C py 276 8.209608 10 C px
Vector 89 Occ=0.000000D+00 E= 3.062356D-01
MO Center= -6.2D-01, -4.4D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.635816 8 C s 275 -16.388857 10 C s
218 -11.602028 8 C px 276 -10.825593 10 C px
248 -10.207938 9 C py 73 -10.029162 3 C px
160 -9.244435 6 C px 43 -8.907650 2 C s
72 -7.675742 3 C s 130 7.687304 5 C s
Vector 90 Occ=0.000000D+00 E= 3.102836D-01
MO Center= -1.7D+00, -1.2D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.007256 9 C s 131 -19.778574 5 C px
43 -19.437053 2 C s 74 -17.373398 3 C py
72 -15.824592 3 C s 159 10.397929 6 C s
161 -8.566259 6 C py 130 -7.970391 5 C s
73 -7.858377 3 C px 276 -6.886128 10 C px
Vector 91 Occ=0.000000D+00 E= 3.196479D-01
MO Center= 3.6D-01, -1.3D-02, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.921224 2 C s 188 19.786441 7 C s
246 -17.923993 9 C s 190 -15.210974 7 C py
130 -12.350886 5 C s 248 -12.328962 9 C py
74 9.287633 3 C py 73 8.425841 3 C px
334 7.882322 15 H s 219 -7.595556 8 C py
Vector 92 Occ=0.000000D+00 E= 3.293497D-01
MO Center= -8.0D-02, 3.1D-01, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.123375 5 C s 246 -19.372639 9 C s
72 16.191018 3 C s 74 -12.811693 3 C py
43 -12.212601 2 C s 217 11.806420 8 C s
219 -10.465652 8 C py 189 10.347175 7 C px
218 -9.480686 8 C px 161 9.170016 6 C py
Vector 93 Occ=0.000000D+00 E= 3.383317D-01
MO Center= 2.1D-01, 4.4D-01, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.704841 8 C s 248 -23.592264 9 C py
188 21.904484 7 C s 275 -18.066536 10 C s
72 -17.585969 3 C s 276 -17.322730 10 C px
132 -15.209775 5 C py 277 13.831955 10 C py
160 -12.851221 6 C px 74 12.653615 3 C py
Vector 94 Occ=0.000000D+00 E= 3.417673D-01
MO Center= 1.4D-01, 4.4D-02, 6.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.043343 8 C s 246 15.781847 9 C s
72 -15.527211 3 C s 218 -14.500527 8 C px
159 -13.766820 6 C s 161 -12.753569 6 C py
190 12.767860 7 C py 276 -11.854003 10 C px
277 -11.024757 10 C py 189 -9.615937 7 C px
Vector 95 Occ=0.000000D+00 E= 3.516565D-01
MO Center= -4.2D-02, -5.3D-02, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.538637 2 C s 74 21.934339 3 C py
217 -20.841118 8 C s 130 -20.645105 5 C s
73 18.317240 3 C px 161 10.518081 6 C py
276 9.216169 10 C px 132 -8.626555 5 C py
248 7.685892 9 C py 190 -7.334994 7 C py
Vector 96 Occ=0.000000D+00 E= 3.609660D-01
MO Center= -6.3D-01, -3.8D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.022223 8 C s 72 -28.826769 3 C s
276 -17.322577 10 C px 160 -16.323245 6 C px
275 -15.439344 10 C s 161 -12.563912 6 C py
246 12.523941 9 C s 73 -12.218322 3 C px
190 11.310322 7 C py 248 -10.071557 9 C py
Vector 97 Occ=0.000000D+00 E= 3.742423D-01
MO Center= -3.9D-01, -4.5D-01, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.619077 2 C s 246 8.474328 9 C s
190 6.021585 7 C py 219 5.423811 8 C py
159 -5.050925 6 C s 188 -4.704327 7 C s
217 4.539485 8 C s 74 4.305884 3 C py
213 4.278506 8 C s 39 4.118656 2 C s
Vector 98 Occ=0.000000D+00 E= 3.834459D-01
MO Center= -1.3D+00, 2.8D-01, -7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.025465 8 C s 159 -17.880199 6 C s
43 14.886939 2 C s 73 14.270880 3 C px
131 13.527614 5 C px 74 12.863736 3 C py
275 -12.037377 10 C s 246 -11.130989 9 C s
14 8.722499 1 O s 130 8.103579 5 C s
Vector 99 Occ=0.000000D+00 E= 3.975386D-01
MO Center= -2.2D+00, -1.3D+00, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.393298 2 C s 130 -18.824032 5 C s
74 16.691929 3 C py 73 14.434076 3 C px
131 12.376218 5 C px 14 -11.464488 1 O s
159 -9.934446 6 C s 304 -8.960759 12 H s
364 7.719749 18 H s 188 6.923458 7 C s
Vector 100 Occ=0.000000D+00 E= 4.106419D-01
MO Center= 1.5D+00, 3.4D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 28.413014 5 C px 246 -27.116238 9 C s
130 26.780933 5 C s 72 21.310718 3 C s
217 18.741726 8 C s 161 14.706978 6 C py
159 -14.376412 6 C s 275 -11.904935 10 C s
43 11.724440 2 C s 188 -10.042993 7 C s
Vector 101 Occ=0.000000D+00 E= 4.317454D-01
MO Center= 8.3D-01, 2.4D-01, -9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.762429 2 C s 246 -7.889509 9 C s
271 6.766469 10 C s 131 5.781401 5 C px
132 5.742140 5 C py 155 -5.561339 6 C s
276 4.584667 10 C px 184 -4.559242 7 C s
44 4.437018 2 C px 188 3.961443 7 C s
Vector 102 Occ=0.000000D+00 E= 4.386009D-01
MO Center= 1.8D+00, 4.2D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.374911 2 C s 217 -11.325245 8 C s
276 9.872726 10 C px 72 9.429968 3 C s
73 7.499536 3 C px 74 7.388948 3 C py
131 7.103094 5 C px 160 6.596226 6 C px
188 -6.046763 7 C s 242 -5.948985 9 C s
Vector 103 Occ=0.000000D+00 E= 4.452125D-01
MO Center= 1.1D+00, 4.6D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.057714 8 C s 43 9.310220 2 C s
130 -7.538706 5 C s 74 6.988346 3 C py
364 6.282334 18 H s 188 4.544079 7 C s
126 4.508391 5 C s 73 4.460222 3 C px
161 4.453334 6 C py 277 3.705325 10 C py
Vector 104 Occ=0.000000D+00 E= 4.532697D-01
MO Center= 7.9D-01, 3.2D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.173638 5 C px 39 4.662129 2 C s
14 -4.626256 1 O s 73 -3.515571 3 C px
43 3.472731 2 C s 246 -3.486964 9 C s
155 -3.297684 6 C s 217 3.284725 8 C s
132 3.218889 5 C py 184 -2.539029 7 C s
Vector 105 Occ=0.000000D+00 E= 4.670175D-01
MO Center= -4.3D-01, -3.0D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -10.906627 9 C s 188 10.538061 7 C s
219 -7.031182 8 C py 39 -6.964040 2 C s
189 5.383210 7 C px 248 -5.216341 9 C py
190 -5.148099 7 C py 159 5.044019 6 C s
101 4.931090 4 O s 43 -4.660184 2 C s
Vector 106 Occ=0.000000D+00 E= 4.708760D-01
MO Center= -9.4D-01, -8.6D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.636696 2 C s 217 -11.417775 8 C s
130 -10.351335 5 C s 74 8.608489 3 C py
73 7.485619 3 C px 68 6.876788 3 C s
45 5.966715 2 C py 304 5.953529 12 H s
188 5.578135 7 C s 39 -5.354803 2 C s
Vector 107 Occ=0.000000D+00 E= 4.874160D-01
MO Center= 4.6D-01, 3.1D-01, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -33.216836 5 C s 43 31.079700 2 C s
72 -21.025923 3 C s 188 13.729676 7 C s
246 12.602270 9 C s 74 12.127094 3 C py
277 8.463156 10 C py 189 -8.051441 7 C px
68 7.417158 3 C s 364 7.345394 18 H s
Vector 108 Occ=0.000000D+00 E= 4.933057D-01
MO Center= 8.2D-01, -3.2D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.006605 9 C s 131 -9.807444 5 C px
271 8.611936 10 C s 217 -8.049750 8 C s
130 -7.865871 5 C s 242 -7.674916 9 C s
218 -6.010885 8 C px 43 -5.767258 2 C s
364 5.635934 18 H s 72 -5.595737 3 C s
Vector 109 Occ=0.000000D+00 E= 4.984957D-01
MO Center= 8.9D-01, 5.3D-01, -2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.803117 7 C s 217 11.557487 8 C s
131 -9.905521 5 C px 275 -9.628628 10 C s
72 -9.091372 3 C s 155 9.035480 6 C s
132 -7.343738 5 C py 276 -6.699103 10 C px
130 -6.652807 5 C s 248 -6.382503 9 C py
Vector 110 Occ=0.000000D+00 E= 5.098251D-01
MO Center= 5.8D-01, 7.2D-02, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.700074 8 C s 43 -12.258186 2 C s
74 -11.093589 3 C py 275 -10.700622 10 C s
130 10.191685 5 C s 188 -8.369261 7 C s
68 -7.997363 3 C s 73 -7.253114 3 C px
160 -7.075386 6 C px 159 -6.972365 6 C s
Vector 111 Occ=0.000000D+00 E= 5.157448D-01
MO Center= 1.1D+00, 1.6D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.775269 7 C s 130 -14.821067 5 C s
43 14.427361 2 C s 72 -9.763039 3 C s
248 -7.645685 9 C py 277 6.319658 10 C py
219 -5.465738 8 C py 74 5.367027 3 C py
213 5.350708 8 C s 242 -4.627344 9 C s
Vector 112 Occ=0.000000D+00 E= 5.168664D-01
MO Center= 1.8D+00, -5.8D-02, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.862653 5 C s 188 -6.782319 7 C s
72 5.711399 3 C s 43 -4.384184 2 C s
277 -3.723596 10 C py 39 -3.033828 2 C s
248 2.877673 9 C py 364 -2.684558 18 H s
131 2.514646 5 C px 161 2.361524 6 C py
Vector 113 Occ=0.000000D+00 E= 5.226972D-01
MO Center= 4.0D-01, 2.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.640865 8 C s 72 -8.562836 3 C s
246 6.966706 9 C s 275 -5.839667 10 C s
161 -5.773751 6 C py 68 -5.571234 3 C s
190 5.521729 7 C py 39 5.394292 2 C s
248 -5.268390 9 C py 189 -4.499608 7 C px
Vector 114 Occ=0.000000D+00 E= 5.402508D-01
MO Center= 3.8D-01, 1.7D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.812497 9 C s 72 -6.949404 3 C s
131 -5.521324 5 C px 217 5.292290 8 C s
73 -4.250204 3 C px 161 -4.238753 6 C py
130 -3.998320 5 C s 189 -3.982101 7 C px
68 -3.908773 3 C s 276 -3.819484 10 C px
Vector 115 Occ=0.000000D+00 E= 5.513258D-01
MO Center= -8.7D-01, -9.3D-01, 2.0D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.114346 2 C s 131 12.903771 5 C px
74 11.189188 3 C py 73 9.591286 3 C px
246 -9.458218 9 C s 39 8.319524 2 C s
159 -7.974333 6 C s 72 7.327421 3 C s
276 4.452889 10 C px 45 4.416980 2 C py
Vector 116 Occ=0.000000D+00 E= 5.626637D-01
MO Center= 7.5D-01, 3.1D-01, 3.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.976630 7 C s 304 3.553857 12 H s
72 -3.158693 3 C s 75 -2.832334 3 C pz
217 2.632108 8 C s 39 -2.598857 2 C s
68 2.392212 3 C s 46 2.328668 2 C pz
130 -2.276125 5 C s 133 2.116886 5 C pz
Vector 117 Occ=0.000000D+00 E= 5.722473D-01
MO Center= -9.2D-01, -6.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.785983 8 C s 39 -12.319166 2 C s
246 11.277395 9 C s 72 -9.777615 3 C s
159 -7.796779 6 C s 188 -6.986115 7 C s
190 6.918469 7 C py 189 -6.754304 7 C px
161 -6.309482 6 C py 126 -6.176172 5 C s
Vector 118 Occ=0.000000D+00 E= 5.820270D-01
MO Center= -1.0D+00, -7.9D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.112889 3 C s 246 -12.436537 9 C s
130 9.519096 5 C s 217 -8.789074 8 C s
68 -7.760565 3 C s 161 7.295209 6 C py
155 6.971288 6 C s 184 -6.633647 7 C s
189 6.202076 7 C px 43 -5.020806 2 C s
Vector 119 Occ=0.000000D+00 E= 5.902377D-01
MO Center= 3.5D-01, 2.7D-01, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.421261 2 C s 74 6.737741 3 C py
159 -5.756940 6 C s 130 -4.574328 5 C s
73 4.350717 3 C px 68 -3.517853 3 C s
39 3.332045 2 C s 189 -2.967663 7 C px
217 2.680116 8 C s 132 -2.647195 5 C py
Vector 120 Occ=0.000000D+00 E= 5.971017D-01
MO Center= 5.6D-01, -1.6D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.973693 2 C s 217 -18.571871 8 C s
74 12.267722 3 C py 73 11.979954 3 C px
39 10.432910 2 C s 130 -9.768329 5 C s
131 8.103219 5 C px 184 -7.646728 7 C s
213 7.241181 8 C s 276 7.077812 10 C px
Vector 121 Occ=0.000000D+00 E= 6.034419D-01
MO Center= 2.1D-01, -1.8D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.781037 9 C s 43 -11.293700 2 C s
72 -9.825165 3 C s 73 -9.003821 3 C px
74 -8.841412 3 C py 242 -8.752891 9 C s
68 7.557811 3 C s 213 6.697722 8 C s
161 -6.625045 6 C py 271 6.591547 10 C s
Vector 122 Occ=0.000000D+00 E= 6.100647D-01
MO Center= 1.5D+00, 2.9D-01, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.460610 8 C s 213 -10.590644 8 C s
242 7.771286 9 C s 184 7.665567 7 C s
72 -7.258386 3 C s 276 -6.212456 10 C px
275 -6.179153 10 C s 159 -5.601684 6 C s
271 -5.360122 10 C s 246 5.134346 9 C s
Vector 123 Occ=0.000000D+00 E= 6.204321D-01
MO Center= 1.4D+00, 2.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.403830 8 C s 130 22.559593 5 C s
246 -17.775636 9 C s 131 17.296026 5 C px
275 -15.161830 10 C s 159 -13.565750 6 C s
248 -10.925172 9 C py 72 9.735808 3 C s
242 9.038860 9 C s 188 -8.777673 7 C s
Vector 124 Occ=0.000000D+00 E= 6.249809D-01
MO Center= 6.6D-01, -1.2D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.998335 7 C s 246 -20.659427 9 C s
219 -15.484270 8 C py 217 -14.609055 8 C s
189 12.847279 7 C px 159 11.604308 6 C s
247 -9.554812 9 C px 218 6.956422 8 C px
276 6.840699 10 C px 72 6.497571 3 C s
Vector 125 Occ=0.000000D+00 E= 6.337074D-01
MO Center= 1.3D+00, 1.3D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.460371 8 C s 159 -10.505376 6 C s
275 -10.056897 10 C s 184 9.863692 7 C s
213 -7.741379 8 C s 271 7.493209 10 C s
188 -6.636948 7 C s 190 5.526171 7 C py
130 5.391106 5 C s 189 -4.934699 7 C px
Vector 126 Occ=0.000000D+00 E= 6.373911D-01
MO Center= 1.2D+00, 3.2D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.114922 8 C s 43 22.520680 2 C s
159 -19.928052 6 C s 131 14.391652 5 C px
275 -13.274118 10 C s 213 -12.408445 8 C s
246 -11.784307 9 C s 74 10.196085 3 C py
73 10.083664 3 C px 188 -9.308258 7 C s
Vector 127 Occ=0.000000D+00 E= 6.411035D-01
MO Center= 4.2D-01, -1.1D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.094880 7 C s 72 -18.904253 3 C s
217 15.046113 8 C s 219 -11.565856 8 C py
248 -11.525605 9 C py 130 -11.423921 5 C s
275 -10.839029 10 C s 276 -10.674017 10 C px
271 -10.281801 10 C s 247 -10.163358 9 C px
Vector 128 Occ=0.000000D+00 E= 6.503457D-01
MO Center= 8.8D-01, 3.2D-01, 6.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.952301 7 C s 131 -6.335779 5 C px
72 -5.443644 3 C s 155 5.209566 6 C s
130 -5.173666 5 C s 43 -4.063481 2 C s
184 -3.920327 7 C s 213 -3.805586 8 C s
247 -3.391343 9 C px 133 3.362106 5 C pz
Vector 129 Occ=0.000000D+00 E= 6.569939D-01
MO Center= 1.0D+00, -2.3D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.888984 5 C s 217 16.207757 8 C s
188 -14.578014 7 C s 277 -11.893074 10 C py
72 11.489605 3 C s 43 -10.762080 2 C s
218 -9.635619 8 C px 159 -9.533224 6 C s
126 -9.454309 5 C s 213 -9.115910 8 C s
Vector 130 Occ=0.000000D+00 E= 6.711226D-01
MO Center= 1.7D+00, 4.4D-01, -1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.005197 8 C s 130 26.824033 5 C s
246 -15.749248 9 C s 275 -14.374374 10 C s
218 -13.710520 8 C px 43 -12.759730 2 C s
159 -12.149550 6 C s 131 11.222526 5 C px
188 -11.130206 7 C s 72 10.903189 3 C s
Vector 131 Occ=0.000000D+00 E= 6.720254D-01
MO Center= 1.5D+00, 1.3D+00, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 42.104695 8 C s 130 35.971169 5 C s
131 25.095428 5 C px 188 -22.364715 7 C s
159 -20.972298 6 C s 275 -18.455937 10 C s
218 -16.557889 8 C px 190 15.886613 7 C py
246 -15.086359 9 C s 184 12.171990 7 C s
Vector 132 Occ=0.000000D+00 E= 6.755597D-01
MO Center= 8.1D-01, 4.3D-02, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.057197 8 C s 246 -10.897391 9 C s
248 -10.095741 9 C py 242 9.233603 9 C s
131 8.582160 5 C px 275 -8.624219 10 C s
155 -7.542454 6 C s 184 -7.305090 7 C s
43 7.264117 2 C s 271 4.726865 10 C s
Vector 133 Occ=0.000000D+00 E= 6.778608D-01
MO Center= 8.1D-01, 8.7D-01, -3.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 20.880398 9 C s 161 -16.464012 6 C py
190 15.098954 7 C py 248 14.517099 9 C py
188 -13.743846 7 C s 132 10.134043 5 C py
155 -9.964557 6 C s 277 -9.920297 10 C py
275 9.056069 10 C s 219 8.486912 8 C py
Vector 134 Occ=0.000000D+00 E= 6.889568D-01
MO Center= 5.5D-01, 2.1D-01, 4.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.265946 9 C s 72 -8.692732 3 C s
43 8.232523 2 C s 130 -7.675862 5 C s
126 4.939531 5 C s 161 -4.790487 6 C py
189 -4.677268 7 C px 190 4.647779 7 C py
217 4.627877 8 C s 159 -4.327166 6 C s
Vector 135 Occ=0.000000D+00 E= 7.000476D-01
MO Center= -1.3D+00, -8.0D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.618517 2 C s 68 12.371489 3 C s
39 -11.881230 2 C s 72 10.168627 3 C s
217 -8.153001 8 C s 276 7.736175 10 C px
271 7.664527 10 C s 246 -7.317855 9 C s
131 7.022985 5 C px 161 6.085301 6 C py
Vector 136 Occ=0.000000D+00 E= 7.064733D-01
MO Center= 5.5D-01, -6.1D-02, -6.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.542279 2 C s 74 15.309982 3 C py
131 12.497700 5 C px 73 12.359280 3 C px
126 -10.990205 5 C s 246 -9.058227 9 C s
217 -7.880502 8 C s 161 7.033653 6 C py
130 -6.139912 5 C s 271 -5.994527 10 C s
Vector 137 Occ=0.000000D+00 E= 7.184200D-01
MO Center= 1.8D-01, 7.2D-02, -1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.432327 3 C s 126 -9.030328 5 C s
246 6.867884 9 C s 217 6.619350 8 C s
188 -6.542905 7 C s 159 -4.519873 6 C s
213 -4.117363 8 C s 189 -3.999815 7 C px
219 3.966935 8 C py 43 3.427696 2 C s
Vector 138 Occ=0.000000D+00 E= 7.225504D-01
MO Center= 8.2D-01, 4.3D-01, -2.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.932373 2 C s 246 -15.874213 9 C s
131 10.511920 5 C px 72 9.221299 3 C s
217 -8.110771 8 C s 188 6.461937 7 C s
276 6.073240 10 C px 73 5.976306 3 C px
189 5.935094 7 C px 74 5.791775 3 C py
Vector 139 Occ=0.000000D+00 E= 7.271672D-01
MO Center= -1.2D-01, 3.5D-01, 1.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.587033 6 C s 43 8.900120 2 C s
184 -8.400123 7 C s 217 -7.920145 8 C s
271 -7.735920 10 C s 126 7.203025 5 C s
68 -7.079006 3 C s 74 6.244230 3 C py
130 -6.037822 5 C s 188 5.777190 7 C s
Vector 140 Occ=0.000000D+00 E= 7.592307D-01
MO Center= 8.3D-01, 3.5D-01, 3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.359796 9 C s 72 -6.628910 3 C s
155 -4.900583 6 C s 131 -4.602118 5 C px
217 4.091741 8 C s 161 -3.937900 6 C py
74 -3.589363 3 C py 130 -3.594131 5 C s
73 -3.421420 3 C px 39 3.401333 2 C s
Vector 141 Occ=0.000000D+00 E= 7.732576D-01
MO Center= 1.7D+00, 6.2D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.860042 10 C s 155 -13.418365 6 C s
126 13.067291 5 C s 184 13.125802 7 C s
242 12.385576 9 C s 213 -12.052968 8 C s
217 -8.038976 8 C s 190 -6.902587 7 C py
218 6.703129 8 C px 275 5.260111 10 C s
Vector 142 Occ=0.000000D+00 E= 7.847128D-01
MO Center= 4.9D-01, -5.7D-02, -8.5D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.518878 5 C px 188 -6.896773 7 C s
72 6.077938 3 C s 68 -5.691270 3 C s
130 4.777894 5 C s 43 4.370360 2 C s
247 3.659087 9 C px 74 3.388916 3 C py
127 -3.385053 5 C px 242 3.326248 9 C s
Vector 143 Occ=0.000000D+00 E= 7.912915D-01
MO Center= 1.5D+00, 3.2D-01, -1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.870160 9 C s 188 -12.488951 7 C s
219 8.275806 8 C py 215 -8.075097 8 C py
185 7.463463 7 C px 243 -6.434309 9 C px
275 5.802726 10 C s 248 5.661378 9 C py
272 -5.459041 10 C px 244 -4.924800 9 C py
Vector 144 Occ=0.000000D+00 E= 7.969502D-01
MO Center= 2.1D-01, 2.1D-01, 1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.362289 2 C s 159 -5.690904 6 C s
69 5.240515 3 C px 217 4.643403 8 C s
131 4.102905 5 C px 97 3.794885 4 O s
74 3.732049 3 C py 157 3.545979 6 C py
101 3.403462 4 O s 275 -3.274287 10 C s
Vector 145 Occ=0.000000D+00 E= 8.192007D-01
MO Center= 1.4D-01, -8.9D-02, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.003102 5 C s 43 -9.074749 2 C s
72 8.291042 3 C s 39 -6.268193 2 C s
126 6.244784 5 C s 246 -5.393223 9 C s
188 -4.104072 7 C s 74 -4.006622 3 C py
213 -3.699921 8 C s 161 3.615690 6 C py
Vector 146 Occ=0.000000D+00 E= 8.502865D-01
MO Center= -2.7D-01, -5.3D-01, -1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 6.866107 10 C px 128 -6.228902 5 C py
217 5.516979 8 C s 39 -4.822925 2 C s
155 4.338425 6 C s 156 -4.267659 6 C px
242 -3.888176 9 C s 101 3.749542 4 O s
244 3.087303 9 C py 70 -3.030528 3 C py
Vector 147 Occ=0.000000D+00 E= 8.933396D-01
MO Center= -5.6D-01, -5.2D-01, 1.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.094312 2 C s 126 15.637071 5 C s
43 -12.722719 2 C s 217 11.517286 8 C s
68 -10.973979 3 C s 74 -8.463747 3 C py
73 -7.903048 3 C px 155 -6.776176 6 C s
246 5.766764 9 C s 131 -5.558974 5 C px
Vector 148 Occ=0.000000D+00 E= 9.069629D-01
MO Center= 4.6D-01, -2.4D-01, -4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.596531 8 C s 155 5.504125 6 C s
128 -5.024809 5 C py 68 4.866939 3 C s
157 -4.316620 6 C py 126 -4.170300 5 C s
271 -3.800534 10 C s 101 -3.116834 4 O s
244 3.108684 9 C py 130 -2.789884 5 C s
Vector 149 Occ=0.000000D+00 E= 9.312627D-01
MO Center= 2.7D-02, -1.5D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.749611 5 C py 155 -11.420389 6 C s
271 10.833170 10 C s 126 -9.728824 5 C s
69 6.863165 3 C px 217 -6.742446 8 C s
186 -5.263328 7 C py 184 5.189262 7 C s
70 -5.145176 3 C py 214 5.161916 8 C px
Vector 150 Occ=0.000000D+00 E= 9.360534D-01
MO Center= 1.3D+00, 4.2D-01, -3.3D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.389014 10 C s 155 -10.181848 6 C s
128 9.170202 5 C py 157 6.500606 6 C py
242 -5.712043 9 C s 70 -5.001666 3 C py
273 4.930216 10 C py 244 -4.890728 9 C py
186 -4.013603 7 C py 68 -3.648309 3 C s
Vector 151 Occ=0.000000D+00 E= 9.398949D-01
MO Center= -3.9D-01, -2.2D-01, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.036309 5 C py 39 -3.559439 2 C s
246 -2.465715 9 C s 130 2.434669 5 C s
70 -2.330210 3 C py 186 2.277395 7 C py
131 2.250546 5 C px 101 2.133825 4 O s
217 2.091060 8 C s 155 -1.964896 6 C s
Vector 152 Occ=0.000000D+00 E= 9.458538D-01
MO Center= -3.9D-01, -2.0D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.071816 5 C px 188 5.082884 7 C s
128 -4.799712 5 C py 70 4.706793 3 C py
68 4.517986 3 C s 72 -4.347709 3 C s
131 -4.233215 5 C px 271 -4.119426 10 C s
130 -3.505601 5 C s 217 3.253833 8 C s
Vector 153 Occ=0.000000D+00 E= 9.770385D-01
MO Center= 3.7D-01, -2.2D-01, 5.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.385631 9 C s 248 4.278469 9 C py
272 -4.253062 10 C px 156 3.876330 6 C px
242 3.851127 9 C s 188 -3.255526 7 C s
190 3.195871 7 C py 132 3.043130 5 C py
217 -2.933340 8 C s 128 2.725238 5 C py
Vector 154 Occ=0.000000D+00 E= 1.000459D+00
MO Center= 5.0D-01, 1.3D-01, 6.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.048531 2 C s 68 -7.527749 3 C s
72 7.404871 3 C s 246 -7.055850 9 C s
43 6.843731 2 C s 131 6.450750 5 C px
271 -5.169064 10 C s 217 -5.077784 8 C s
213 -4.192580 8 C s 70 4.153393 3 C py
Vector 155 Occ=0.000000D+00 E= 1.013209D+00
MO Center= 8.4D-02, -1.3D-01, 6.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.523647 3 C s 130 12.121255 5 C s
246 -11.714341 9 C s 131 8.789351 5 C px
188 -8.809426 7 C s 276 7.733560 10 C px
68 -7.192190 3 C s 217 -6.807446 8 C s
161 5.423272 6 C py 160 5.299892 6 C px
Vector 156 Occ=0.000000D+00 E= 1.019624D+00
MO Center= 6.8D-01, 1.9D-01, -8.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.342658 9 C s 213 -4.564280 8 C s
68 -4.483520 3 C s 271 -4.487675 10 C s
39 4.019213 2 C s 69 3.993488 3 C px
43 3.916186 2 C s 101 3.307777 4 O s
214 3.151257 8 C px 72 -2.757083 3 C s
Vector 157 Occ=0.000000D+00 E= 1.035398D+00
MO Center= -1.3D-01, -6.8D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.300121 2 C s 130 -11.340647 5 C s
39 10.379167 2 C s 72 -7.780945 3 C s
188 6.341908 7 C s 213 -6.314461 8 C s
271 -5.909074 10 C s 242 5.718304 9 C s
14 -5.100468 1 O s 246 5.100781 9 C s
Vector 158 Occ=0.000000D+00 E= 1.043176D+00
MO Center= 1.3D+00, 7.0D-01, -9.0D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.002557 3 C s 130 6.401587 5 C s
246 -5.456821 9 C s 155 4.950516 6 C s
126 -4.177458 5 C s 128 -4.132579 5 C py
184 -3.671436 7 C s 131 3.620435 5 C px
213 3.607157 8 C s 70 3.530611 3 C py
Vector 159 Occ=0.000000D+00 E= 1.049733D+00
MO Center= -4.6D-01, -2.6D-01, -7.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.047688 3 C px 10 -4.512202 1 O s
127 4.153571 5 C px 101 3.968491 4 O s
43 3.691066 2 C s 73 3.539108 3 C px
188 -3.074055 7 C s 364 -2.995662 18 H s
242 -2.959398 9 C s 131 2.894608 5 C px
Vector 160 Occ=0.000000D+00 E= 1.059425D+00
MO Center= 2.6D-01, 1.3D-01, -7.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.032310 5 C py 271 8.872976 10 C s
39 -8.212320 2 C s 70 -7.944125 3 C py
155 -7.595164 6 C s 72 -7.253918 3 C s
130 -5.709788 5 C s 246 5.589464 9 C s
127 -5.193989 5 C px 272 -4.386820 10 C px
Vector 161 Occ=0.000000D+00 E= 1.068648D+00
MO Center= 1.3D-01, 2.9D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.744137 5 C s 68 -8.863029 3 C s
155 -8.145796 6 C s 217 7.930527 8 C s
43 -7.787101 2 C s 69 -7.373802 3 C px
127 -6.946790 5 C px 213 -5.602690 8 C s
130 4.888816 5 C s 184 3.799492 7 C s
Vector 162 Occ=0.000000D+00 E= 1.096672D+00
MO Center= -3.4D-01, -4.5D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.554544 2 C s 131 9.437344 5 C px
155 -8.059166 6 C s 246 -7.234371 9 C s
68 6.721323 3 C s 271 5.635764 10 C s
126 -5.601462 5 C s 14 -5.452171 1 O s
74 5.288679 3 C py 72 5.261287 3 C s
Vector 163 Occ=0.000000D+00 E= 1.100206D+00
MO Center= 9.8D-01, 2.3D-01, 1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.118601 2 C s 271 -5.057512 10 C s
184 -4.628296 7 C s 126 -4.019836 5 C s
127 3.875311 5 C px 68 3.821946 3 C s
131 3.773568 5 C px 73 3.743302 3 C px
155 3.689939 6 C s 74 3.665221 3 C py
Vector 164 Occ=0.000000D+00 E= 1.106836D+00
MO Center= 2.6D-01, -4.0D-02, -2.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.233384 2 C s 127 9.366257 5 C px
68 8.367238 3 C s 271 -8.075922 10 C s
155 -7.583525 6 C s 126 7.229053 5 C s
213 -5.162432 8 C s 273 -4.414979 10 C py
69 4.324074 3 C px 73 4.339007 3 C px
Vector 165 Occ=0.000000D+00 E= 1.117776D+00
MO Center= -6.5D-01, 4.3D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.296679 9 C s 271 -10.244570 10 C s
155 -9.959175 6 C s 246 -9.403282 9 C s
213 -9.318863 8 C s 43 8.873618 2 C s
184 8.732107 7 C s 74 8.563171 3 C py
127 6.412286 5 C px 126 6.079859 5 C s
Vector 166 Occ=0.000000D+00 E= 1.125340D+00
MO Center= -7.0D-01, -2.0D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.848618 5 C s 184 19.432567 7 C s
242 18.993965 9 C s 213 -17.768162 8 C s
155 -16.110261 6 C s 271 -14.224717 10 C s
186 -9.335605 7 C py 217 -8.818897 8 C s
214 8.241032 8 C px 68 -8.055593 3 C s
Vector 167 Occ=0.000000D+00 E= 1.134981D+00
MO Center= -1.5D+00, -3.3D-01, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.025904 10 C s 126 -7.620152 5 C s
242 -7.162163 9 C s 74 -6.727857 3 C py
127 -6.215218 5 C px 213 6.155450 8 C s
43 -5.579308 2 C s 273 4.822141 10 C py
73 -3.547986 3 C px 68 -3.457497 3 C s
Vector 168 Occ=0.000000D+00 E= 1.143748D+00
MO Center= -3.7D-01, 2.1D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.987658 8 C s 213 8.561984 8 C s
242 -8.057229 9 C s 155 6.664707 6 C s
184 -6.321135 7 C s 130 5.743628 5 C s
159 -5.488981 6 C s 131 4.875932 5 C px
188 -4.634412 7 C s 275 -4.631855 10 C s
Vector 169 Occ=0.000000D+00 E= 1.147713D+00
MO Center= -1.1D-01, 2.3D-01, -3.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 24.661921 10 C s 155 22.592497 6 C s
213 22.259404 8 C s 184 -20.225840 7 C s
242 -19.729662 9 C s 127 -18.900273 5 C px
126 -16.007932 5 C s 43 -14.869633 2 C s
68 -14.232863 3 C s 273 11.318439 10 C py
Vector 170 Occ=0.000000D+00 E= 1.159497D+00
MO Center= -1.3D+00, -7.4D-01, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.258874 6 C s 43 16.177921 2 C s
242 -12.274233 9 C s 184 -11.525242 7 C s
213 9.925730 8 C s 126 -9.705882 5 C s
130 -7.523958 5 C s 74 7.340039 3 C py
10 6.810477 1 O s 157 -5.586644 6 C py
Vector 171 Occ=0.000000D+00 E= 1.160559D+00
MO Center= 4.1D-02, -8.8D-03, 5.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.642910 10 C s 242 -16.423059 9 C s
184 -15.927423 7 C s 130 -15.457988 5 C s
213 15.228929 8 C s 155 14.403206 6 C s
126 -13.109104 5 C s 188 12.233753 7 C s
273 10.383394 10 C py 127 -8.994665 5 C px
Vector 172 Occ=0.000000D+00 E= 1.173451D+00
MO Center= 4.0D-01, -3.9D-01, 3.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.480857 5 C s 155 -11.194760 6 C s
242 10.315649 9 C s 271 -8.101782 10 C s
217 5.799626 8 C s 184 5.446460 7 C s
157 4.836068 6 C py 68 -4.799254 3 C s
243 -4.789773 9 C px 72 -4.633564 3 C s
Vector 173 Occ=0.000000D+00 E= 1.184716D+00
MO Center= -1.8D-01, -1.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.418652 7 C s 271 -16.103490 10 C s
126 13.412501 5 C s 43 -10.559567 2 C s
213 -10.040320 8 C s 188 -8.502473 7 C s
186 -6.278056 7 C py 273 -6.187573 10 C py
275 6.195243 10 C s 246 5.532268 9 C s
Vector 174 Occ=0.000000D+00 E= 1.202349D+00
MO Center= -4.4D-01, -3.0D-01, 7.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.887684 6 C s 242 -18.986749 9 C s
184 -17.847758 7 C s 213 16.758632 8 C s
271 14.593400 10 C s 126 -10.625655 5 C s
127 -10.637000 5 C px 130 -9.237520 5 C s
68 -8.690663 3 C s 214 -7.546975 8 C px
Vector 175 Occ=0.000000D+00 E= 1.213420D+00
MO Center= -1.0D+00, -5.4D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.414677 2 C s 39 8.708730 2 C s
184 6.754119 7 C s 271 -5.613163 10 C s
70 5.058027 3 C py 126 -4.536325 5 C s
41 4.276231 2 C py 74 4.127434 3 C py
97 -4.033718 4 O s 68 3.877283 3 C s
Vector 176 Occ=0.000000D+00 E= 1.222182D+00
MO Center= 1.6D-01, -2.8D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.998603 8 C s 126 10.306597 5 C s
217 -7.352484 8 C s 155 6.968840 6 C s
185 4.764702 7 C px 276 4.173404 10 C px
43 3.900637 2 C s 275 3.772271 10 C s
246 3.744693 9 C s 128 -3.641065 5 C py
Vector 177 Occ=0.000000D+00 E= 1.226422D+00
MO Center= 1.7D-01, 6.2D-02, -8.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.242562 8 C s 271 8.029279 10 C s
72 -7.918693 3 C s 242 -7.802082 9 C s
184 -7.417861 7 C s 275 -6.298592 10 C s
39 5.760242 2 C s 243 5.477302 9 C px
157 5.230095 6 C py 156 5.132193 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237403D+00
MO Center= 8.3D-01, 2.0D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.327682 8 C s 126 -9.213060 5 C s
242 -8.327231 9 C s 184 -7.114967 7 C s
43 5.878779 2 C s 214 -4.840402 8 C px
244 -4.636624 9 C py 186 3.992564 7 C py
271 3.874923 10 C s 131 3.735845 5 C px
Vector 179 Occ=0.000000D+00 E= 1.263716D+00
MO Center= -7.4D-01, -2.4D-01, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.704677 2 C s 126 13.598500 5 C s
130 -10.852163 5 C s 184 -9.545563 7 C s
68 -9.415810 3 C s 74 9.084085 3 C py
69 -7.218502 3 C px 127 -7.222592 5 C px
73 7.130710 3 C px 272 6.424768 10 C px
Vector 180 Occ=0.000000D+00 E= 1.274387D+00
MO Center= 8.5D-01, 1.9D-01, 1.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.460248 8 C s 242 -11.039692 9 C s
246 10.621736 9 C s 72 -8.153927 3 C s
68 7.393726 3 C s 215 -7.347232 8 C py
188 -7.065830 7 C s 189 -6.232076 7 C px
39 -5.787647 2 C s 185 5.589654 7 C px
Vector 181 Occ=0.000000D+00 E= 1.286746D+00
MO Center= -1.5D-01, -2.3D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.824430 8 C s 130 10.094098 5 C s
43 -8.600276 2 C s 74 -5.963559 3 C py
69 5.280298 3 C px 126 -5.094542 5 C s
275 -4.975827 10 C s 127 4.825213 5 C px
246 -4.722675 9 C s 101 4.678176 4 O s
Vector 182 Occ=0.000000D+00 E= 1.288594D+00
MO Center= -7.7D-02, 2.9D-01, 5.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.446743 3 C s 271 -9.608229 10 C s
97 -9.386797 4 O s 43 -7.107446 2 C s
127 6.906527 5 C px 126 6.688671 5 C s
155 -6.277624 6 C s 70 5.963497 3 C py
73 -4.796764 3 C px 130 4.795843 5 C s
Vector 183 Occ=0.000000D+00 E= 1.303061D+00
MO Center= 2.7D-01, 2.1D-01, 5.1D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.322303 10 C s 43 9.173194 2 C s
68 -6.177514 3 C s 273 5.572614 10 C py
127 -5.500294 5 C px 184 5.485367 7 C s
126 -5.372571 5 C s 272 -5.169142 10 C px
130 -5.078730 5 C s 128 4.787607 5 C py
Vector 184 Occ=0.000000D+00 E= 1.311597D+00
MO Center= 7.3D-01, -2.1D-01, -7.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.197364 8 C s 68 -10.519288 3 C s
271 7.539916 10 C s 39 6.617469 2 C s
213 -6.415375 8 C s 127 -5.543895 5 C px
97 -5.478014 4 O s 275 -5.492431 10 C s
69 -4.260703 3 C px 72 -4.270006 3 C s
Vector 185 Occ=0.000000D+00 E= 1.321423D+00
MO Center= 3.9D-01, -8.8D-03, -9.9D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.831934 8 C s 155 -6.705253 6 C s
126 6.354304 5 C s 271 -5.109165 10 C s
242 4.476260 9 C s 127 3.816379 5 C px
159 3.493286 6 C s 68 3.293434 3 C s
275 3.066608 10 C s 72 2.927218 3 C s
Vector 186 Occ=0.000000D+00 E= 1.337200D+00
MO Center= 1.4D+00, 1.3D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.507812 5 C s 184 -8.866310 7 C s
242 8.427743 9 C s 131 8.084354 5 C px
217 7.967864 8 C s 72 6.153104 3 C s
126 -6.137543 5 C s 159 -5.667875 6 C s
271 -5.684521 10 C s 188 -5.565277 7 C s
Vector 187 Occ=0.000000D+00 E= 1.344921D+00
MO Center= 1.2D+00, 8.2D-01, -7.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -13.381191 6 C s 72 12.335710 3 C s
131 10.648113 5 C px 246 -10.643526 9 C s
184 10.517768 7 C s 43 8.376119 2 C s
156 -8.139260 6 C px 185 -8.149736 7 C px
217 -8.047472 8 C s 161 7.091155 6 C py
Vector 188 Occ=0.000000D+00 E= 1.351616D+00
MO Center= 1.2D+00, 3.2D-01, -5.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.955029 9 C s 246 -8.749011 9 C s
215 7.996707 8 C py 184 -7.099685 7 C s
244 6.663518 9 C py 188 6.070205 7 C s
213 -5.879434 8 C s 219 -5.617103 8 C py
39 -4.030146 2 C s 185 -3.866375 7 C px
Vector 189 Occ=0.000000D+00 E= 1.358834D+00
MO Center= 3.7D-01, -1.3D-01, 8.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.111716 8 C s 43 -7.243700 2 C s
72 -6.465730 3 C s 246 6.371573 9 C s
126 6.005559 5 C s 39 -5.770320 2 C s
155 -5.440516 6 C s 74 -5.259129 3 C py
242 -5.160728 9 C s 73 -4.896118 3 C px
Vector 190 Occ=0.000000D+00 E= 1.372882D+00
MO Center= 1.2D+00, -2.6D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.475491 10 C s 126 -6.995518 5 C s
243 6.881775 9 C px 242 -6.362920 9 C s
217 6.005707 8 C s 248 -6.015951 9 C py
155 -5.611065 6 C s 272 5.300738 10 C px
188 5.220284 7 C s 275 -4.872444 10 C s
Vector 191 Occ=0.000000D+00 E= 1.381638D+00
MO Center= 1.0D+00, 3.3D-01, -8.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.841843 7 C s 246 -8.890020 9 C s
126 -7.874295 5 C s 215 7.204762 8 C py
219 -6.824598 8 C py 185 -5.749374 7 C px
243 5.490055 9 C px 272 5.222689 10 C px
248 -4.815227 9 C py 244 4.708353 9 C py
Vector 192 Occ=0.000000D+00 E= 1.388817D+00
MO Center= 1.1D+00, 3.7D-01, -6.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.126633 5 C s 272 9.862113 10 C px
242 -9.726733 9 C s 243 7.970958 9 C px
128 -7.534698 5 C py 185 -7.037732 7 C px
271 6.906427 10 C s 215 5.913547 8 C py
156 -5.629494 6 C px 68 -5.560084 3 C s
Vector 193 Occ=0.000000D+00 E= 1.393628D+00
MO Center= 3.2D-01, -1.2D-01, 6.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.858418 6 C s 126 10.337300 5 C s
213 6.449097 8 C s 271 6.196721 10 C s
246 5.460000 9 C s 157 5.265874 6 C py
128 4.902407 5 C py 242 -4.857738 9 C s
43 -4.278046 2 C s 68 -3.737541 3 C s
Vector 194 Occ=0.000000D+00 E= 1.397716D+00
MO Center= 6.7D-01, 4.3D-01, 3.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.404707 7 C s 271 -7.402538 10 C s
213 -5.846183 8 C s 217 5.336447 8 C s
128 -4.653577 5 C py 43 -4.113329 2 C s
247 -3.909892 9 C px 160 -3.883075 6 C px
70 3.618635 3 C py 188 3.360999 7 C s
Vector 195 Occ=0.000000D+00 E= 1.406984D+00
MO Center= 3.7D-01, 1.8D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.854795 7 C s 213 -8.903458 8 C s
68 8.297073 3 C s 242 8.338328 9 C s
188 -8.011762 7 C s 128 -6.179860 5 C py
217 6.011151 8 C s 246 5.889876 9 C s
126 -5.829841 5 C s 219 5.797656 8 C py
Vector 196 Occ=0.000000D+00 E= 1.423945D+00
MO Center= 5.6D-01, 2.6D-01, 8.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.973449 8 C s 155 13.189642 6 C s
128 -11.239441 5 C py 157 -7.843371 6 C py
130 -6.600730 5 C s 126 -6.280291 5 C s
72 -6.235203 3 C s 184 -5.901766 7 C s
186 5.650603 7 C py 242 -5.135130 9 C s
Vector 197 Occ=0.000000D+00 E= 1.429245D+00
MO Center= -9.5D-01, -6.0D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.215100 8 C s 184 10.523675 7 C s
242 9.547708 9 C s 155 -8.486635 6 C s
271 -7.087271 10 C s 68 7.021815 3 C s
156 -6.673915 6 C px 128 -6.543971 5 C py
185 -6.145587 7 C px 244 5.594519 9 C py
Vector 198 Occ=0.000000D+00 E= 1.451253D+00
MO Center= 5.2D-01, 3.6D-02, -8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.638811 5 C s 184 16.351409 7 C s
271 -16.346323 10 C s 242 15.295321 9 C s
213 -13.294232 8 C s 155 -11.342564 6 C s
214 6.128299 8 C px 243 -5.171053 9 C px
186 -4.714646 7 C py 157 4.673403 6 C py
Vector 199 Occ=0.000000D+00 E= 1.458125D+00
MO Center= -3.7D-01, -7.1D-01, -1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.246000 6 C s 126 -9.007579 5 C s
128 -8.969958 5 C py 43 8.640437 2 C s
184 -7.748200 7 C s 157 -7.672011 6 C py
39 6.462361 2 C s 131 4.092228 5 C px
215 3.854829 8 C py 272 3.734150 10 C px
Vector 200 Occ=0.000000D+00 E= 1.483100D+00
MO Center= -7.2D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.734694 5 C s 271 -13.391993 10 C s
242 9.660790 9 C s 43 9.004014 2 C s
184 8.671712 7 C s 155 -8.420436 6 C s
68 -7.841182 3 C s 128 -6.716574 5 C py
217 -6.381815 8 C s 273 -6.177227 10 C py
Vector 201 Occ=0.000000D+00 E= 1.503688D+00
MO Center= -7.8D-01, -6.4D-01, 5.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.645008 5 C s 68 -10.260947 3 C s
155 -9.741688 6 C s 39 7.415691 2 C s
271 -7.439620 10 C s 127 4.707330 5 C px
273 -4.506237 10 C py 73 -4.213361 3 C px
272 4.035866 10 C px 72 -3.240459 3 C s
Vector 202 Occ=0.000000D+00 E= 1.513163D+00
MO Center= -1.3D-01, -3.3D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.352471 10 C s 130 12.469430 5 C s
126 -11.976265 5 C s 217 9.974529 8 C s
155 8.773421 6 C s 242 -7.644004 9 C s
246 -7.034398 9 C s 72 6.810781 3 C s
213 6.670214 8 C s 131 6.379937 5 C px
Vector 203 Occ=0.000000D+00 E= 1.536048D+00
MO Center= 4.3D-01, -2.4D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.553877 8 C s 130 18.838641 5 C s
126 -18.387535 5 C s 155 15.091011 6 C s
131 14.222832 5 C px 159 -13.290055 6 C s
271 12.971099 10 C s 68 12.673140 3 C s
188 -12.560880 7 C s 246 -12.087533 9 C s
Vector 204 Occ=0.000000D+00 E= 1.536724D+00
MO Center= 2.7D+00, 3.1D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.051750 8 C s 213 -20.030452 8 C s
242 19.994444 9 C s 184 16.601897 7 C s
130 16.005623 5 C s 271 -13.294879 10 C s
275 -13.142417 10 C s 159 -12.068841 6 C s
155 -11.577969 6 C s 218 -9.195209 8 C px
Vector 205 Occ=0.000000D+00 E= 1.549414D+00
MO Center= 1.5D-02, -1.9D-01, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.793559 2 C s 246 -11.397282 9 C s
131 9.157243 5 C px 184 -8.828871 7 C s
155 7.645118 6 C s 161 7.485223 6 C py
74 7.225580 3 C py 39 6.743835 2 C s
190 -6.443848 7 C py 248 -6.386468 9 C py
Vector 206 Occ=0.000000D+00 E= 1.567175D+00
MO Center= 5.0D-01, 8.3D-02, -4.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.069327 6 C s 271 -15.130995 10 C s
188 14.109723 7 C s 128 -12.920100 5 C py
184 -10.585500 7 C s 190 -10.566720 7 C py
246 -10.433360 9 C s 39 -8.566089 2 C s
132 -8.463603 5 C py 217 -8.020601 8 C s
Vector 207 Occ=0.000000D+00 E= 1.584711D+00
MO Center= 1.9D-01, 1.3D-02, 9.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.454918 2 C s 130 -5.801850 5 C s
217 -3.922295 8 C s 73 3.670728 3 C px
68 2.802233 3 C s 74 2.804268 3 C py
35 2.642668 2 C s 45 2.528580 2 C py
313 -2.519388 13 H s 58 2.485350 2 C dzz
Vector 208 Occ=0.000000D+00 E= 1.606366D+00
MO Center= -9.1D-02, 2.8D-01, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.547745 2 C s 271 5.467470 10 C s
130 -4.811645 5 C s 97 4.717665 4 O s
217 -4.692020 8 C s 70 -3.830303 3 C py
126 -3.789186 5 C s 68 3.268901 3 C s
127 -2.554376 5 C px 246 2.499304 9 C s
Vector 209 Occ=0.000000D+00 E= 1.618981D+00
MO Center= -2.1D-01, 2.5D-01, -4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.183182 5 C s 43 6.759062 2 C s
217 -6.729377 8 C s 126 -6.507609 5 C s
68 5.859286 3 C s 39 -4.600940 2 C s
271 4.075741 10 C s 97 3.732822 4 O s
157 -3.320221 6 C py 35 3.063799 2 C s
Vector 210 Occ=0.000000D+00 E= 1.649075D+00
MO Center= -8.0D-01, 2.2D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.219238 2 C s 126 -9.171338 5 C s
155 5.522758 6 C s 70 4.084011 3 C py
184 -4.083411 7 C s 72 4.015997 3 C s
130 3.893503 5 C s 128 -3.837602 5 C py
188 -3.783066 7 C s 127 3.302003 5 C px
Vector 211 Occ=0.000000D+00 E= 1.692161D+00
MO Center= 1.1D+00, 2.1D-01, -9.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.267883 5 C s 130 9.890304 5 C s
43 -8.492553 2 C s 188 -6.407752 7 C s
213 -6.394549 8 C s 242 6.175875 9 C s
271 -5.797447 10 C s 68 -5.761220 3 C s
72 5.477849 3 C s 218 -5.459621 8 C px
Vector 212 Occ=0.000000D+00 E= 1.733293D+00
MO Center= 6.5D-01, -1.1D-01, -6.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.180029 2 C s 271 -6.480610 10 C s
242 5.426952 9 C s 127 5.187001 5 C px
43 3.782878 2 C s 273 -3.541411 10 C py
70 3.263310 3 C py 69 2.760410 3 C px
155 -2.624130 6 C s 35 -2.565928 2 C s
Vector 213 Occ=0.000000D+00 E= 1.761004D+00
MO Center= 9.9D-01, 1.7D-01, -8.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.659939 2 C s 271 -6.548752 10 C s
127 4.169484 5 C px 188 3.222802 7 C s
246 -2.915627 9 C s 277 2.927087 10 C py
242 2.564161 9 C s 244 2.530438 9 C py
69 2.499915 3 C px 128 -2.506002 5 C py
Vector 214 Occ=0.000000D+00 E= 1.809639D+00
MO Center= -1.6D+00, -3.6D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.903882 2 C s 126 3.834567 5 C s
69 -2.704999 3 C px 130 -2.634300 5 C s
271 -2.637635 10 C s 142 -2.301953 5 C dxz
57 -1.945228 2 C dyz 39 -1.932371 2 C s
243 -1.630699 9 C px 188 1.544285 7 C s
Vector 215 Occ=0.000000D+00 E= 1.875215D+00
MO Center= 3.7D-01, 5.1D-01, -7.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.214550 5 C py 39 5.030178 2 C s
69 4.873587 3 C px 43 4.394990 2 C s
246 -4.151667 9 C s 184 3.708514 7 C s
155 -3.665550 6 C s 272 -3.562236 10 C px
141 -3.492874 5 C dxy 126 -3.408711 5 C s
Vector 216 Occ=0.000000D+00 E= 1.886520D+00
MO Center= -6.2D-01, -9.3D-02, -2.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.729077 2 C s 199 -3.417482 7 C dxy
155 -3.287162 6 C s 185 -3.067767 7 C px
242 2.938206 9 C s 228 2.862322 8 C dxy
184 2.743069 7 C s 140 -2.696239 5 C dxx
83 2.441352 3 C dxy 170 -2.416340 6 C dxy
Vector 217 Occ=0.000000D+00 E= 1.936138D+00
MO Center= -7.4D-01, -9.6D-02, 3.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.492643 2 C s 155 -5.700552 6 C s
184 4.253838 7 C s 170 -4.075772 6 C dxy
74 3.769244 3 C py 39 3.372866 2 C s
185 -3.158751 7 C px 199 -3.064093 7 C dxy
217 -2.913184 8 C s 73 2.895974 3 C px
Vector 218 Occ=0.000000D+00 E= 1.984460D+00
MO Center= 2.3D+00, 5.7D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.835943 8 C s 217 6.534067 8 C s
242 -5.010820 9 C s 257 -3.944106 9 C dxy
228 -3.723673 8 C dxy 230 3.629912 8 C dyy
244 -3.439096 9 C py 72 -3.051901 3 C s
275 -2.989950 10 C s 184 -2.942500 7 C s
Vector 219 Occ=0.000000D+00 E= 1.999189D+00
MO Center= 1.6D+00, 5.8D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.173662 7 C s 43 -3.977969 2 C s
286 -3.387002 10 C dxy 242 -3.025020 9 C s
155 -2.891900 6 C s 215 -2.884652 8 C py
257 -2.865168 9 C dxy 198 2.834227 7 C dxx
228 -2.710154 8 C dxy 271 2.672509 10 C s
Vector 220 Occ=0.000000D+00 E= 2.018974D+00
MO Center= -7.4D-01, -1.6D-01, -1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.110372 5 C px 155 -3.822940 6 C s
68 3.724015 3 C s 69 3.526584 3 C px
184 3.113008 7 C s 126 -2.686568 5 C s
130 2.643700 5 C s 97 2.587069 4 O s
217 2.555058 8 C s 199 -2.457290 7 C dxy
Vector 221 Occ=0.000000D+00 E= 2.043672D+00
MO Center= -1.1D+00, -4.6D-01, 4.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.011633 2 C s 271 -5.747935 10 C s
68 -5.406983 3 C s 126 4.943736 5 C s
242 4.930987 9 C s 184 3.778509 7 C s
70 3.717932 3 C py 257 3.714460 9 C dxy
213 -3.684062 8 C s 286 3.358654 10 C dxy
Vector 222 Occ=0.000000D+00 E= 2.054791D+00
MO Center= -3.9D-01, -3.0D-01, -1.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.912945 7 C s 242 8.560693 9 C s
213 -8.025633 8 C s 155 -6.428034 6 C s
271 -6.294244 10 C s 126 5.855469 5 C s
214 4.818282 8 C px 186 -4.310068 7 C py
39 -4.286975 2 C s 230 -4.032884 8 C dyy
Vector 223 Occ=0.000000D+00 E= 2.108461D+00
MO Center= -4.0D-01, 2.5D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.798288 3 C s 267 -5.647277 10 C s
140 5.583146 5 C dxx 127 4.988561 5 C px
151 -4.930071 6 C s 169 -4.946225 6 C dxx
122 4.882684 5 C s 155 -4.846043 6 C s
242 4.829542 9 C s 143 4.690752 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.160273D+00
MO Center= -1.6D+00, -7.3D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.723210 1 O s 155 -4.684863 6 C s
126 4.638046 5 C s 184 4.119197 7 C s
143 3.884065 5 C dyy 170 -3.459031 6 C dxy
213 -3.454342 8 C s 127 3.302011 5 C px
285 -3.301880 10 C dxx 271 -3.259561 10 C s
Vector 225 Occ=0.000000D+00 E= 2.195352D+00
MO Center= -4.2D-01, -1.2D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.353363 6 C dxy 43 -6.425492 2 C s
141 5.845225 5 C dxy 362 5.298822 18 H s
322 5.001284 14 H s 155 4.574185 6 C s
288 -4.410720 10 C dyy 126 -4.367268 5 C s
271 4.285728 10 C s 140 4.260244 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.221834D+00
MO Center= -1.3D+00, -7.1D-01, 4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.646772 6 C dxy 322 4.598748 14 H s
126 -4.154548 5 C s 155 3.953955 6 C s
140 3.749755 5 C dxx 184 -3.459215 7 C s
83 -3.321572 3 C dxy 332 -3.093840 15 H s
143 -2.824635 5 C dyy 271 2.832696 10 C s
Vector 227 Occ=0.000000D+00 E= 2.274614D+00
MO Center= -1.8D+00, -1.0D+00, 5.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.302905 2 C s 10 -4.663578 1 O s
43 4.586719 2 C s 227 -4.381039 8 C dxx
130 -4.270835 5 C s 342 4.002870 16 H s
217 -3.961713 8 C s 209 -3.482618 8 C s
201 3.355305 7 C dyy 68 -3.309543 3 C s
Vector 228 Occ=0.000000D+00 E= 2.293919D+00
MO Center= 1.2D-01, 6.9D-02, -6.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 7.129135 7 C dyy 332 -7.153445 15 H s
322 6.144201 14 H s 184 -6.062175 7 C s
170 5.558424 6 C dxy 362 -5.061452 18 H s
180 5.008542 7 C s 288 4.781085 10 C dyy
155 4.285596 6 C s 10 4.209639 1 O s
Vector 229 Occ=0.000000D+00 E= 2.309572D+00
MO Center= 1.6D+00, 3.9D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.238380 8 C s 227 -15.157060 8 C dxx
342 14.983392 16 H s 257 -14.671230 9 C dxy
352 -13.481928 17 H s 242 -13.063451 9 C s
201 12.084547 7 C dyy 332 -11.812224 15 H s
184 -11.398881 7 C s 271 9.569952 10 C s
Vector 230 Occ=0.000000D+00 E= 2.373820D+00
MO Center= -1.6D+00, -1.0D+00, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.539206 1 O s 292 -6.439076 11 H s
257 -5.640775 9 C dxy 271 5.301388 10 C s
288 -4.952884 10 C dyy 362 4.916477 18 H s
352 -4.871646 17 H s 83 -4.088390 3 C dxy
242 -3.991421 9 C s 43 3.672082 2 C s
Vector 231 Occ=0.000000D+00 E= 2.587237D+00
MO Center= -1.8D+00, -2.5D-03, 1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.216552 2 C s 97 -7.806385 4 O s
74 6.857185 3 C py 70 4.158576 3 C py
141 -4.148633 5 C dxy 170 -4.123181 6 C dxy
73 3.980661 3 C px 322 -3.758834 14 H s
99 3.729420 4 O py 83 -3.698927 3 C dxy
Vector 232 Occ=0.000000D+00 E= 2.602076D+00
MO Center= -1.7D+00, 3.7D-01, 2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.931018 4 O s 271 5.141912 10 C s
70 -4.859524 3 C py 128 4.140271 5 C py
98 3.816284 4 O px 68 -3.373170 3 C s
39 -3.302754 2 C s 43 3.287986 2 C s
73 3.221218 3 C px 141 -3.190329 5 C dxy
Vector 233 Occ=0.000000D+00 E= 2.630643D+00
MO Center= 1.2D+00, 3.5D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.329787 8 C s 72 -1.964784 3 C s
276 -1.330521 10 C px 160 -1.182829 6 C px
39 1.138096 2 C s 246 1.048448 9 C s
68 1.026720 3 C s 10 0.956884 1 O s
302 0.893889 12 H s 188 0.841543 7 C s
Vector 234 Occ=0.000000D+00 E= 2.638412D+00
MO Center= -1.5D+00, -7.7D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.333472 8 C s 72 -4.569234 3 C s
43 4.220379 2 C s 155 -3.552053 6 C s
184 3.224745 7 C s 170 -3.196028 6 C dxy
130 -2.998937 5 C s 160 -2.797405 6 C px
141 -2.734115 5 C dxy 276 -2.721783 10 C px
Vector 235 Occ=0.000000D+00 E= 2.750930D+00
MO Center= -1.9D-01, -3.3D-01, -4.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.894128 12 H s 39 -2.425689 2 C s
141 2.233358 5 C dxy 83 2.197351 3 C dxy
97 1.978499 4 O s 70 -1.927407 3 C py
170 1.666791 6 C dxy 151 -1.578387 6 C s
322 1.531504 14 H s 332 -1.509831 15 H s
Vector 236 Occ=0.000000D+00 E= 2.784210D+00
MO Center= 2.1D+00, 6.4D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.193497 9 C pz 183 1.165387 7 C pz
237 0.887886 9 C pz 179 -0.864031 7 C pz
43 0.787321 2 C s 231 -0.709101 8 C dyz
287 0.439419 10 C dxz 171 -0.367450 6 C dxz
144 -0.341226 5 C dyz 245 0.333574 9 C pz
Vector 237 Occ=0.000000D+00 E= 2.793075D+00
MO Center= 2.0D+00, 6.5D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.342619 8 C pz 208 -0.985210 8 C pz
154 -0.698562 6 C pz 302 0.689033 12 H s
270 -0.634629 10 C pz 304 -0.574471 12 H s
39 -0.531716 2 C s 150 0.511103 6 C pz
200 -0.513160 7 C dxz 260 -0.475763 9 C dyz
Vector 238 Occ=0.000000D+00 E= 2.810353D+00
MO Center= 2.5D+00, 7.0D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.017524 2 C s 246 -4.705429 9 C s
217 -4.600959 8 C s 127 4.332246 5 C px
352 -4.209707 17 H s 131 4.081463 5 C px
68 3.746721 3 C s 332 -3.762645 15 H s
72 3.691920 3 C s 126 -3.547425 5 C s
Vector 239 Occ=0.000000D+00 E= 2.846072D+00
MO Center= 7.6D-01, 3.9D-01, -4.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.421782 2 C s 130 -1.295645 5 C s
154 -1.183898 6 C pz 39 -1.170992 2 C s
302 1.153634 12 H s 270 1.051442 10 C pz
68 0.920494 3 C s 144 0.860235 5 C dyz
150 0.842537 6 C pz 72 -0.829177 3 C s
Vector 240 Occ=0.000000D+00 E= 2.882957D+00
MO Center= 2.3D-01, -1.8D-01, -2.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.972134 7 C s 43 2.770376 2 C s
126 2.463553 5 C s 332 2.376228 15 H s
362 -2.363562 18 H s 130 -2.037777 5 C s
302 -2.013494 12 H s 273 -1.902366 10 C py
352 -1.886187 17 H s 72 -1.581753 3 C s
Vector 241 Occ=0.000000D+00 E= 2.903774D+00
MO Center= 5.5D-01, 2.2D-01, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 2.579479 14 H s 246 -2.138178 9 C s
352 -1.857684 17 H s 362 -1.622501 18 H s
72 1.416590 3 C s 312 -1.351513 13 H s
151 -1.272905 6 C s 97 1.262370 4 O s
170 1.245309 6 C dxy 43 -1.156375 2 C s
Vector 242 Occ=0.000000D+00 E= 2.927448D+00
MO Center= -2.7D-01, -3.8D-01, 4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.658201 12 H s 362 -2.313947 18 H s
332 2.035186 15 H s 39 -1.986346 2 C s
188 1.881688 7 C s 312 1.836703 13 H s
213 -1.780943 8 C s 184 1.682716 7 C s
342 -1.652404 16 H s 288 1.605902 10 C dyy
Vector 243 Occ=0.000000D+00 E= 2.947904D+00
MO Center= -9.3D-01, -8.7D-01, 5.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.028307 2 C s 130 -5.869493 5 C s
312 4.166908 13 H s 72 -3.497407 3 C s
271 -3.485646 10 C s 39 -3.261578 2 C s
155 -3.171901 6 C s 242 3.075788 9 C s
126 2.771520 5 C s 97 -2.705716 4 O s
Vector 244 Occ=0.000000D+00 E= 3.001285D+00
MO Center= 1.1D+00, 5.0D-01, -8.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 4.769798 16 H s 213 4.457579 8 C s
214 -3.996089 8 C px 127 3.037278 5 C px
242 -2.984802 9 C s 155 -2.960402 6 C s
130 2.897695 5 C s 246 -2.636756 9 C s
131 2.477811 5 C px 227 -2.389793 8 C dxx
Vector 245 Occ=0.000000D+00 E= 3.033201D+00
MO Center= 1.4D+00, 2.6D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.718647 10 C s 43 -2.926249 2 C s
131 -2.849554 5 C px 126 -2.533881 5 C s
127 -2.383344 5 C px 273 2.190464 10 C py
97 2.160291 4 O s 322 2.088831 14 H s
246 2.032549 9 C s 159 2.013079 6 C s
Vector 246 Occ=0.000000D+00 E= 3.055164D+00
MO Center= 1.2D+00, 5.4D-01, -8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.768222 6 C s 217 -1.744694 8 C s
126 -1.461594 5 C s 43 1.315409 2 C s
127 -1.205556 5 C px 184 -1.039620 7 C s
68 -0.990604 3 C s 73 0.958902 3 C px
156 0.958374 6 C px 157 -0.960536 6 C py
Vector 247 Occ=0.000000D+00 E= 3.063298D+00
MO Center= 1.2D+00, 3.3D-01, -9.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.081293 6 C s 184 -5.428235 7 C s
242 4.224722 9 C s 186 3.796174 7 C py
322 3.791733 14 H s 332 -3.542272 15 H s
97 3.330841 4 O s 271 -3.243803 10 C s
352 3.231390 17 H s 157 -3.095580 6 C py
Vector 248 Occ=0.000000D+00 E= 3.069094D+00
MO Center= 3.6D-01, 2.7D-02, 1.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.170222 10 C s 273 3.904166 10 C py
362 3.894805 18 H s 127 -3.272383 5 C px
242 -3.255165 9 C s 126 -2.946118 5 C s
267 -2.591545 10 C s 332 2.456635 15 H s
68 -2.172124 3 C s 184 2.160681 7 C s
Vector 249 Occ=0.000000D+00 E= 3.101264D+00
MO Center= 6.9D-01, 1.6D-01, -1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.393811 2 C s 39 2.762023 2 C s
127 2.558237 5 C px 68 2.115578 3 C s
131 2.014688 5 C px 126 1.994347 5 C s
74 1.933793 3 C py 246 -1.901128 9 C s
217 1.866486 8 C s 213 1.824531 8 C s
Vector 250 Occ=0.000000D+00 E= 3.131910D+00
MO Center= 1.5D+00, 4.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.195609 2 C s 125 -0.904684 5 C pz
212 0.884371 8 C pz 241 -0.819937 9 C pz
270 0.818227 10 C pz 183 -0.814069 7 C pz
202 0.803812 7 C dyz 154 0.798757 6 C pz
142 -0.742721 5 C dxz 289 0.721756 10 C dyz
Vector 251 Occ=0.000000D+00 E= 3.171459D+00
MO Center= -1.3D+00, -9.2D-01, -3.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.276033 2 C s 10 5.229421 1 O s
14 -4.412331 1 O s 242 -3.353908 9 C s
184 -3.265181 7 C s 155 3.121098 6 C s
271 2.999760 10 C s 130 -2.855637 5 C s
213 2.277216 8 C s 74 2.260681 3 C py
Vector 252 Occ=0.000000D+00 E= 3.181621D+00
MO Center= 5.8D-01, 9.1D-02, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.851650 4 O s 184 3.581192 7 C s
217 -2.500686 8 C s 72 2.275547 3 C s
39 -2.262032 2 C s 10 2.246357 1 O s
155 -2.100709 6 C s 43 1.947221 2 C s
242 1.920111 9 C s 302 1.748486 12 H s
Vector 253 Occ=0.000000D+00 E= 3.201491D+00
MO Center= -1.4D+00, -3.7D-02, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.940029 4 O s 101 -2.629395 4 O s
74 2.350085 3 C py 271 2.327135 10 C s
114 -2.178701 4 O dyy 116 -2.117441 4 O dzz
10 -2.078554 1 O s 312 2.066898 13 H s
217 1.910645 8 C s 43 1.825036 2 C s
Vector 254 Occ=0.000000D+00 E= 3.226125D+00
MO Center= -6.2D-01, -4.7D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.594091 4 O s 213 -4.202806 8 C s
72 3.228918 3 C s 155 -2.739903 6 C s
352 2.657470 17 H s 288 2.561611 10 C dyy
126 2.491614 5 C s 217 -2.427823 8 C s
43 -2.366155 2 C s 130 2.332806 5 C s
Vector 255 Occ=0.000000D+00 E= 3.260338D+00
MO Center= 1.3D+00, 6.5D-01, -8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.005275 7 C s 246 2.688337 9 C s
72 -2.458148 3 C s 130 -2.367980 5 C s
39 -2.258629 2 C s 131 -2.239588 5 C px
213 2.125393 8 C s 272 -1.547289 10 C px
273 1.552585 10 C py 244 -1.519343 9 C py
Vector 256 Occ=0.000000D+00 E= 3.279362D+00
MO Center= 1.6D+00, 5.8D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.850386 2 C s 126 0.786415 5 C s
196 -0.748933 7 C dyz 10 -0.715781 1 O s
165 0.713247 6 C dxz 254 -0.709179 9 C dyz
213 -0.701743 8 C s 231 -0.693318 8 C dyz
283 -0.667242 10 C dyz 271 -0.606437 10 C s
Vector 257 Occ=0.000000D+00 E= 3.291055D+00
MO Center= 1.1D+00, 4.3D-01, -7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.949197 9 C s 217 -5.395102 8 C s
271 -2.822944 10 C s 275 2.277049 10 C s
155 -2.142262 6 C s 184 2.147937 7 C s
342 -2.122174 16 H s 159 1.921092 6 C s
170 -1.923680 6 C dxy 218 1.909872 8 C px
Vector 258 Occ=0.000000D+00 E= 3.299888D+00
MO Center= 1.6D+00, 2.3D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.955577 8 C s 242 -2.391793 9 C s
184 -1.446472 7 C s 130 1.102012 5 C s
159 -1.060588 6 C s 97 -1.038589 4 O s
10 -1.005626 1 O s 218 -0.965578 8 C px
39 0.959664 2 C s 275 -0.964186 10 C s
Vector 259 Occ=0.000000D+00 E= 3.324933D+00
MO Center= 9.5D-01, 4.6D-01, -4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.375391 5 C s 242 -2.377033 9 C s
213 -1.696871 8 C s 97 1.638946 4 O s
184 1.631139 7 C s 271 -1.593363 10 C s
352 1.324907 17 H s 157 1.168554 6 C py
83 1.131997 3 C dxy 215 -1.128833 8 C py
Vector 260 Occ=0.000000D+00 E= 3.337028D+00
MO Center= 4.0D-01, -7.1D-02, 6.6D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.425363 10 C s 184 -3.780738 7 C s
217 3.641746 8 C s 97 -2.845859 4 O s
126 -2.288785 5 C s 275 -2.206347 10 C s
155 -1.906828 6 C s 213 1.819688 8 C s
248 -1.756417 9 C py 352 -1.659469 17 H s
Vector 261 Occ=0.000000D+00 E= 3.353614D+00
MO Center= 5.2D-01, 1.0D-01, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.851282 5 C s 217 1.686495 8 C s
43 -1.547967 2 C s 39 -1.486603 2 C s
10 1.459982 1 O s 246 1.271671 9 C s
155 1.220356 6 C s 78 1.026352 3 C dxz
218 -1.026805 8 C px 188 -1.007825 7 C s
Vector 262 Occ=0.000000D+00 E= 3.370578D+00
MO Center= 7.3D-01, 2.5D-01, -1.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.782896 5 C s 43 -3.347063 2 C s
39 -3.127477 2 C s 184 -2.656358 7 C s
271 2.662513 10 C s 72 -2.565482 3 C s
131 -2.498830 5 C px 10 -2.170940 1 O s
217 1.886347 8 C s 213 -1.872260 8 C s
Vector 263 Occ=0.000000D+00 E= 3.376294D+00
MO Center= 1.3D+00, 2.0D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.651946 5 C s 43 -3.591716 2 C s
155 3.101313 6 C s 128 -2.365765 5 C py
273 -2.260758 10 C py 97 -2.240890 4 O s
242 -2.198523 9 C s 188 -2.034644 7 C s
213 -1.863803 8 C s 271 -1.796050 10 C s
Vector 264 Occ=0.000000D+00 E= 3.383878D+00
MO Center= 2.0D+00, 7.3D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.728175 10 C s 155 -4.595982 6 C s
128 4.284791 5 C py 190 -4.165281 7 C py
273 3.871795 10 C py 186 -3.760100 7 C py
188 3.645494 7 C s 243 3.379770 9 C px
157 3.318727 6 C py 217 -3.306567 8 C s
Vector 265 Occ=0.000000D+00 E= 3.408185D+00
MO Center= 1.6D+00, 5.3D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.348283 5 C s 155 -5.921744 6 C s
217 4.611630 8 C s 246 -4.019163 9 C s
127 3.967107 5 C px 131 3.661407 5 C px
72 3.404484 3 C s 271 -3.400047 10 C s
43 -3.229760 2 C s 157 3.220289 6 C py
Vector 266 Occ=0.000000D+00 E= 3.423290D+00
MO Center= -7.6D-01, -3.0D-01, 7.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.201360 1 O s 39 -3.743427 2 C s
213 -2.677269 8 C s 43 2.419982 2 C s
70 -1.900871 3 C py 242 1.747122 9 C s
14 -1.672684 1 O s 352 1.536117 17 H s
184 1.515773 7 C s 312 -1.289719 13 H s
Vector 267 Occ=0.000000D+00 E= 3.446184D+00
MO Center= -9.5D-01, -6.2D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.819123 1 O s 70 -2.889240 3 C py
242 2.890207 9 C s 128 2.837299 5 C py
39 -2.535439 2 C s 97 2.227868 4 O s
14 -2.041049 1 O s 155 -1.858442 6 C s
126 -1.676983 5 C s 272 -1.655768 10 C px
Vector 268 Occ=0.000000D+00 E= 3.454910D+00
MO Center= 2.4D-02, -3.3D-01, 6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.888557 8 C s 43 4.475264 2 C s
217 -3.926796 8 C s 68 -3.840447 3 C s
10 3.301313 1 O s 130 -3.045292 5 C s
242 2.823455 9 C s 39 2.721006 2 C s
126 2.686832 5 C s 244 2.453324 9 C py
Vector 269 Occ=0.000000D+00 E= 3.476198D+00
MO Center= -1.5D-01, -3.6D-01, 8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.297304 2 C s 217 -3.294331 8 C s
68 -2.914056 3 C s 70 2.737508 3 C py
155 2.678297 6 C s 126 2.201658 5 C s
128 -2.201359 5 C py 130 -2.070350 5 C s
10 1.958716 1 O s 43 1.951079 2 C s
Vector 270 Occ=0.000000D+00 E= 3.492947D+00
MO Center= 1.1D+00, 1.1D-01, -9.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.924844 5 C s 271 -6.939091 10 C s
242 5.159677 9 C s 217 4.977772 8 C s
72 4.388949 3 C s 246 -4.288738 9 C s
213 -4.052529 8 C s 127 3.973592 5 C px
188 -3.487312 7 C s 126 3.455418 5 C s
Vector 271 Occ=0.000000D+00 E= 3.495639D+00
MO Center= 1.0D+00, 7.3D-02, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.894357 7 C s 213 -5.686546 8 C s
155 -4.251813 6 C s 332 3.348005 15 H s
68 -3.186929 3 C s 186 -3.192641 7 C py
352 3.049128 17 H s 322 -2.994875 14 H s
271 -2.951668 10 C s 342 -2.954702 16 H s
Vector 272 Occ=0.000000D+00 E= 3.530051D+00
MO Center= 6.6D-01, 6.0D-02, -5.2D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.718584 5 C py 271 1.716432 10 C s
130 1.617492 5 C s 188 -1.572672 7 C s
155 -1.329033 6 C s 272 -1.261040 10 C px
72 1.045292 3 C s 55 1.011088 2 C dxz
57 0.992682 2 C dyz 132 0.946220 5 C py
Vector 273 Occ=0.000000D+00 E= 3.532976D+00
MO Center= 9.8D-01, 1.7D-01, -6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.001585 10 C s 68 6.241673 3 C s
126 -6.229746 5 C s 130 4.544672 5 C s
184 -4.380922 7 C s 213 4.287306 8 C s
242 -4.305786 9 C s 128 3.953813 5 C py
352 -3.897873 17 H s 188 -3.710685 7 C s
Vector 274 Occ=0.000000D+00 E= 3.546681D+00
MO Center= 1.3D+00, 2.6D-01, -9.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.926313 3 C s 126 -1.619002 5 C s
242 -1.390842 9 C s 342 1.133258 16 H s
10 1.089932 1 O s 271 1.090211 10 C s
64 -1.012622 3 C s 155 1.013301 6 C s
332 -0.960021 15 H s 202 -0.827724 7 C dyz
Vector 275 Occ=0.000000D+00 E= 3.568189D+00
MO Center= 1.2D+00, 1.9D-01, -9.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.299022 6 C s 213 3.251893 8 C s
242 -3.256146 9 C s 126 -2.340324 5 C s
184 -1.794521 7 C s 332 -1.704137 15 H s
128 -1.530556 5 C py 68 1.422142 3 C s
180 1.320472 7 C s 244 -1.187082 9 C py
Vector 276 Occ=0.000000D+00 E= 3.570715D+00
MO Center= -2.7D-01, -4.8D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.166443 10 C s 242 -3.773220 9 C s
246 2.758682 9 C s 72 -2.607026 3 C s
127 -2.488690 5 C px 302 -2.453663 12 H s
322 2.380048 14 H s 362 2.067607 18 H s
10 2.036503 1 O s 43 -2.005377 2 C s
Vector 277 Occ=0.000000D+00 E= 3.579605D+00
MO Center= 5.6D-01, 3.4D-01, -8.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.121385 3 C s 131 4.375327 5 C px
130 3.882160 5 C s 188 -3.740935 7 C s
97 3.597280 4 O s 246 -3.377369 9 C s
242 -3.051682 9 C s 161 2.950502 6 C py
43 2.753006 2 C s 73 2.316205 3 C px
Vector 278 Occ=0.000000D+00 E= 3.592770D+00
MO Center= 3.7D-01, -1.8D-01, 1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.083010 6 C s 213 5.017198 8 C s
128 -4.220062 5 C py 184 -4.188907 7 C s
242 -3.905023 9 C s 70 3.073838 3 C py
126 -2.583758 5 C s 312 -2.476280 13 H s
272 2.091491 10 C px 97 -2.066507 4 O s
Vector 279 Occ=0.000000D+00 E= 3.597650D+00
MO Center= 2.4D-01, -1.5D-01, 3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.306087 8 C s 126 3.099317 5 C s
43 -2.732835 2 C s 184 -2.550849 7 C s
74 -1.883367 3 C py 69 -1.636066 3 C px
83 1.504747 3 C dxy 156 1.464152 6 C px
73 -1.304887 3 C px 170 -1.230978 6 C dxy
Vector 280 Occ=0.000000D+00 E= 3.607953D+00
MO Center= 4.6D-01, 6.4D-02, -4.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.803269 6 C s 128 -6.072430 5 C py
271 -4.416823 10 C s 126 -3.717844 5 C s
70 3.518028 3 C py 184 -3.374957 7 C s
39 3.326851 2 C s 97 -2.806821 4 O s
170 2.713969 6 C dxy 157 -1.934199 6 C py
Vector 281 Occ=0.000000D+00 E= 3.641093D+00
MO Center= 7.2D-02, 1.8D-02, 7.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.890053 6 C s 242 -3.105436 9 C s
126 -2.670474 5 C s 302 -2.469716 12 H s
213 2.113974 8 C s 332 -2.011247 15 H s
128 -1.905402 5 C py 184 -1.901014 7 C s
170 1.880829 6 C dxy 271 1.836262 10 C s
Vector 282 Occ=0.000000D+00 E= 3.656934D+00
MO Center= -5.7D-02, -4.7D-02, 7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.338526 5 C s 271 -7.190614 10 C s
155 -6.799774 6 C s 242 4.054446 9 C s
127 3.964437 5 C px 342 -3.802246 16 H s
157 3.325773 6 C py 332 3.116912 15 H s
227 3.032132 8 C dxx 184 2.855584 7 C s
Vector 283 Occ=0.000000D+00 E= 3.693418D+00
MO Center= -1.5D-01, -3.7D-01, 6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.666172 2 C s 130 -3.934523 5 C s
74 3.330744 3 C py 68 3.313880 3 C s
217 -3.281575 8 C s 73 2.802146 3 C px
39 -2.600382 2 C s 69 2.442174 3 C px
126 -2.235310 5 C s 97 2.022326 4 O s
Vector 284 Occ=0.000000D+00 E= 3.698367D+00
MO Center= 1.3D-01, -2.3D-01, 5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.815370 8 C s 242 -6.702778 9 C s
184 -5.741510 7 C s 217 -5.021368 8 C s
271 4.984889 10 C s 155 4.943129 6 C s
127 -3.659096 5 C px 126 -3.183264 5 C s
157 -2.809033 6 C py 244 -2.749672 9 C py
Vector 285 Occ=0.000000D+00 E= 3.720053D+00
MO Center= 7.4D-01, 2.6D-01, -3.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.586154 5 C s 43 -3.044831 2 C s
155 -2.681815 6 C s 217 2.434166 8 C s
257 -2.234051 9 C dxy 213 -1.999517 8 C s
184 1.924101 7 C s 142 1.860502 5 C dxz
74 -1.751861 3 C py 39 1.658503 2 C s
Vector 286 Occ=0.000000D+00 E= 3.733011D+00
MO Center= 5.0D-01, 2.6D-01, -3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.097221 3 C s 127 4.933274 5 C px
43 4.640306 2 C s 199 -4.166219 7 C dxy
126 -4.072948 5 C s 69 3.332425 3 C px
159 -2.837267 6 C s 170 -2.812611 6 C dxy
228 2.762612 8 C dxy 74 2.738904 3 C py
Vector 287 Occ=0.000000D+00 E= 3.748490D+00
MO Center= 9.7D-01, 1.2D-01, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.671774 6 C s 126 5.487339 5 C s
184 4.948722 7 C s 213 -4.598605 8 C s
188 -4.099720 7 C s 246 4.081790 9 C s
257 -3.792805 9 C dxy 273 -3.545130 10 C py
271 -3.514512 10 C s 219 3.218887 8 C py
Vector 288 Occ=0.000000D+00 E= 3.760186D+00
MO Center= 7.5D-01, 7.6D-02, -3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.119658 5 C s 155 -5.339092 6 C s
213 -4.763344 8 C s 242 4.606469 9 C s
184 4.518536 7 C s 271 -3.978823 10 C s
257 -3.207757 9 C dxy 170 2.372857 6 C dxy
217 2.316023 8 C s 157 2.250622 6 C py
Vector 289 Occ=0.000000D+00 E= 3.783981D+00
MO Center= 6.6D-01, -1.7D-01, -6.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.921706 9 C s 188 -6.180485 7 C s
219 5.076856 8 C py 68 -4.022906 3 C s
275 3.901086 10 C s 128 -3.675558 5 C py
126 3.511581 5 C s 248 3.480385 9 C py
69 -3.383842 3 C px 217 -3.253604 8 C s
Vector 290 Occ=0.000000D+00 E= 3.834771D+00
MO Center= -9.1D-01, -1.8D-01, 1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.463293 8 C s 72 -3.373501 3 C s
68 -3.152743 3 C s 159 -2.693694 6 C s
276 -2.528119 10 C px 275 -2.502509 10 C s
267 -2.195181 10 C s 246 2.140843 9 C s
184 -2.024344 7 C s 141 -1.951260 5 C dxy
Vector 291 Occ=0.000000D+00 E= 3.858355D+00
MO Center= 5.9D-01, 2.0D-01, 1.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.698293 10 C s 184 15.336952 7 C s
242 15.189797 9 C s 126 14.970615 5 C s
213 -15.033086 8 C s 155 -14.777705 6 C s
257 -7.973960 9 C dxy 127 7.076684 5 C px
186 -6.832133 7 C py 214 6.809493 8 C px
Vector 292 Occ=0.000000D+00 E= 3.874397D+00
MO Center= -1.7D+00, -6.6D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.788744 5 C s 271 -8.434322 10 C s
127 6.033688 5 C px 213 -5.591223 8 C s
155 -5.410117 6 C s 242 5.139272 9 C s
184 4.987608 7 C s 273 -4.550807 10 C py
257 -3.346537 9 C dxy 246 -2.797896 9 C s
Vector 293 Occ=0.000000D+00 E= 3.909872D+00
MO Center= -5.6D-01, -1.0D+00, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.511821 10 C s 43 5.186361 2 C s
242 -3.910286 9 C s 126 -3.823168 5 C s
141 -3.317713 5 C dxy 83 -3.040557 3 C dxy
267 -2.876190 10 C s 213 2.812162 8 C s
184 -2.745665 7 C s 288 -2.253024 10 C dyy
Vector 294 Occ=0.000000D+00 E= 3.937352D+00
MO Center= 2.6D+00, 9.0D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.878644 10 C s 126 -1.051473 5 C s
127 -0.909663 5 C px 242 -0.788819 9 C s
70 -0.758892 3 C py 347 -0.723677 16 H pz
83 -0.720012 3 C dxy 128 0.714653 5 C py
273 0.663603 10 C py 43 0.589938 2 C s
Vector 295 Occ=0.000000D+00 E= 3.960657D+00
MO Center= 3.5D-01, -2.4D-01, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -2.228999 10 C dxy 169 2.149767 6 C dxx
228 1.939225 8 C dxy 185 1.924743 7 C px
157 1.772162 6 C py 322 -1.708721 14 H s
141 1.641332 5 C dxy 128 1.588016 5 C py
43 -1.525680 2 C s 184 -1.507240 7 C s
Vector 296 Occ=0.000000D+00 E= 3.973621D+00
MO Center= 2.0D+00, 7.7D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.495795 5 C py 271 1.222884 10 C s
43 -1.185029 2 C s 272 -1.077993 10 C px
39 -0.983391 2 C s 286 -0.877062 10 C dxy
362 0.869961 18 H s 83 -0.848289 3 C dxy
126 -0.753832 5 C s 155 -0.685349 6 C s
Vector 297 Occ=0.000000D+00 E= 3.982442D+00
MO Center= 1.3D-01, -2.9D-01, -2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.612788 5 C dxy 242 3.266128 9 C s
130 -2.971263 5 C s 126 2.735508 5 C s
128 2.712346 5 C py 155 -2.601922 6 C s
272 -2.548874 10 C px 172 -2.445079 6 C dyy
271 -2.366650 10 C s 201 2.222010 7 C dyy
Vector 298 Occ=0.000000D+00 E= 3.991066D+00
MO Center= 1.7D+00, 4.7D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.720446 10 C s 126 -3.015450 5 C s
288 -1.989456 10 C dyy 68 1.867282 3 C s
130 1.799534 5 C s 39 -1.768664 2 C s
83 -1.739277 3 C dxy 141 -1.692597 5 C dxy
362 1.672092 18 H s 267 -1.657843 10 C s
Vector 299 Occ=0.000000D+00 E= 3.997522D+00
MO Center= 5.9D-01, -3.5D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.642272 10 C s 126 -3.428787 5 C s
288 -3.218973 10 C dyy 362 3.184089 18 H s
83 -2.855236 3 C dxy 128 2.789779 5 C py
267 -2.674678 10 C s 140 2.223695 5 C dxx
39 -2.207604 2 C s 68 2.150349 3 C s
Vector 300 Occ=0.000000D+00 E= 4.017109D+00
MO Center= 1.0D+00, 1.2D+00, 4.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 1.685374 18 H s 288 -1.629016 10 C dyy
184 1.508730 7 C s 272 -1.441557 10 C px
155 -1.392432 6 C s 213 -1.375263 8 C s
271 1.379781 10 C s 128 1.310159 5 C py
267 -1.260188 10 C s 286 -1.211822 10 C dxy
Vector 301 Occ=0.000000D+00 E= 4.023920D+00
MO Center= 6.6D-01, -9.5D-01, 1.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.232819 7 C s 155 2.143670 6 C s
213 2.049064 8 C s 242 -1.996542 9 C s
362 -1.840660 18 H s 288 1.760175 10 C dyy
272 1.714077 10 C px 286 1.543127 10 C dxy
128 -1.399441 5 C py 267 1.285506 10 C s
Vector 302 Occ=0.000000D+00 E= 4.069645D+00
MO Center= 1.1D+00, 7.2D-01, -3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.616786 6 C s 126 -5.323890 5 C s
184 -4.534844 7 C s 332 -4.131190 15 H s
170 3.816957 6 C dxy 201 3.672357 7 C dyy
246 -3.612903 9 C s 322 3.396416 14 H s
180 2.716162 7 C s 97 -2.697796 4 O s
Vector 303 Occ=0.000000D+00 E= 4.088866D+00
MO Center= 1.1D+00, 3.7D-01, 2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.337859 10 C s 155 -2.978601 6 C s
170 -2.952909 6 C dxy 322 -2.946904 14 H s
213 2.873942 8 C s 184 -2.819772 7 C s
201 2.572476 7 C dyy 332 -2.568853 15 H s
342 2.528608 16 H s 227 -2.497344 8 C dxx
Vector 304 Occ=0.000000D+00 E= 4.094472D+00
MO Center= -7.9D-01, -9.3D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.763661 2 C s 130 -2.804998 5 C s
213 -2.764483 8 C s 73 2.282741 3 C px
10 -2.001700 1 O s 342 -1.975618 16 H s
209 1.931897 8 C s 122 -1.860620 5 C s
227 1.817406 8 C dxx 74 1.710065 3 C py
Vector 305 Occ=0.000000D+00 E= 4.110208D+00
MO Center= 6.1D-01, 6.3D-02, -4.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.414690 6 C s 126 -10.068414 5 C s
213 7.736724 8 C s 184 -7.439381 7 C s
242 -5.366935 9 C s 227 -4.167140 8 C dxx
342 4.049231 16 H s 68 3.831015 3 C s
209 -3.835146 8 C s 128 -3.591139 5 C py
Vector 306 Occ=0.000000D+00 E= 4.123873D+00
MO Center= 6.9D-02, -2.6D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.883465 8 C s 242 -7.928929 9 C s
184 -7.280012 7 C s 126 -6.405374 5 C s
155 5.831999 6 C s 271 5.349077 10 C s
140 -3.195446 5 C dxx 238 2.959641 9 C s
352 -2.970522 17 H s 214 -2.932028 8 C px
Vector 307 Occ=0.000000D+00 E= 4.150498D+00
MO Center= 1.1D+00, 2.3D-01, 1.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.362732 10 C s 242 -8.355150 9 C s
126 -6.593367 5 C s 213 4.119407 8 C s
352 -3.884386 17 H s 362 3.751218 18 H s
288 -3.708494 10 C dyy 238 3.635144 9 C s
273 3.213060 10 C py 267 -3.119019 10 C s
Vector 308 Occ=0.000000D+00 E= 4.157077D+00
MO Center= 1.8D-01, -1.2D-01, 2.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.492235 7 C s 213 -5.429018 8 C s
155 -5.160362 6 C s 242 4.150748 9 C s
43 -3.328301 2 C s 209 2.962227 8 C s
271 -2.887662 10 C s 286 -2.555545 10 C dxy
180 -2.482327 7 C s 214 2.346567 8 C px
Vector 309 Occ=0.000000D+00 E= 4.180176D+00
MO Center= -1.4D+00, -1.3D+00, 5.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.479299 8 C s 184 -2.265746 7 C s
242 -2.267202 9 C s 40 2.017407 2 C px
217 -1.698810 8 C s 140 -1.655107 5 C dxx
271 1.348561 10 C s 68 -1.306221 3 C s
127 -1.305912 5 C px 126 -1.256830 5 C s
Vector 310 Occ=0.000000D+00 E= 4.204901D+00
MO Center= 1.2D+00, 4.9D-01, -5.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.628358 7 C s 271 -8.367295 10 C s
242 7.539124 9 C s 213 -7.380989 8 C s
217 7.283549 8 C s 155 -6.152799 6 C s
180 -4.715401 7 C s 267 4.044778 10 C s
130 3.988051 5 C s 159 -3.987687 6 C s
Vector 311 Occ=0.000000D+00 E= 4.220084D+00
MO Center= -3.5D-01, -3.5D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.394966 6 C s 213 -3.060664 8 C s
271 2.770366 10 C s 69 -2.596772 3 C px
140 2.317548 5 C dxx 127 -2.039655 5 C px
130 2.030227 5 C s 72 2.000616 3 C s
257 -1.980063 9 C dxy 122 1.900180 5 C s
Vector 312 Occ=0.000000D+00 E= 4.241218D+00
MO Center= -4.2D-01, -6.1D-01, 1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.011445 8 C s 39 3.888242 2 C s
217 3.855173 8 C s 140 -2.883693 5 C dxx
72 -2.402031 3 C s 69 2.388190 3 C px
267 2.258838 10 C s 151 2.235820 6 C s
242 2.189577 9 C s 275 -2.039347 10 C s
Vector 313 Occ=0.000000D+00 E= 4.244312D+00
MO Center= 1.1D+00, 6.0D-02, -4.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.443705 9 C s 130 5.351850 5 C s
72 4.770427 3 C s 246 -4.698211 9 C s
131 3.674767 5 C px 185 -3.179266 7 C px
188 -2.772085 7 C s 215 2.707175 8 C py
155 -2.684009 6 C s 126 -2.615182 5 C s
Vector 314 Occ=0.000000D+00 E= 4.258998D+00
MO Center= -2.7D-01, -8.5D-02, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.436784 7 C s 215 -2.644082 8 C py
188 -2.415333 7 C s 243 -2.318355 9 C px
244 -2.132340 9 C py 217 -1.909212 8 C s
272 -1.890168 10 C px 186 -1.827974 7 C py
271 -1.581311 10 C s 10 -1.564607 1 O s
Vector 315 Occ=0.000000D+00 E= 4.322370D+00
MO Center= 9.7D-02, -3.2D-02, 1.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.790063 5 C s 128 -3.608058 5 C py
246 -3.565359 9 C s 43 -3.394192 2 C s
185 -3.219182 7 C px 141 3.179807 5 C dxy
215 3.155359 8 C py 272 3.007922 10 C px
243 2.792114 9 C px 156 -2.777545 6 C px
Vector 316 Occ=0.000000D+00 E= 4.366611D+00
MO Center= 1.4D+00, 7.4D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.532329 5 C py 215 -5.214077 8 C py
185 4.970931 7 C px 188 -4.682720 7 C s
272 -4.317037 10 C px 244 -4.131944 9 C py
242 -3.941074 9 C s 157 3.863784 6 C py
342 3.802422 16 H s 332 -3.716154 15 H s
Vector 317 Occ=0.000000D+00 E= 4.433927D+00
MO Center= 7.9D-01, -6.2D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.668644 5 C py 272 -6.111003 10 C px
243 -4.356269 9 C px 157 4.273247 6 C py
185 4.136976 7 C px 242 4.073044 9 C s
156 3.814498 6 C px 215 -3.827600 8 C py
332 2.861407 15 H s 141 2.729717 5 C dxy
Vector 318 Occ=0.000000D+00 E= 4.477175D+00
MO Center= 1.5D+00, 1.7D-01, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.427687 17 H s 362 -7.039706 18 H s
170 6.615231 6 C dxy 288 6.017393 10 C dyy
184 5.143733 7 C s 257 5.141563 9 C dxy
155 -4.545142 6 C s 322 4.485605 14 H s
259 -3.885214 9 C dyy 332 -3.794381 15 H s
Vector 319 Occ=0.000000D+00 E= 4.519400D+00
MO Center= 5.6D-01, 4.0D-01, -8.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -5.099819 14 H s 213 -5.010876 8 C s
126 4.960900 5 C s 180 -4.671583 7 C s
151 4.594222 6 C s 122 -4.358168 5 C s
230 4.318397 8 C dyy 143 -4.251744 5 C dyy
68 -4.198706 3 C s 209 4.130121 8 C s
Vector 320 Occ=0.000000D+00 E= 4.586072D+00
MO Center= 4.6D-01, -8.9D-02, 1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.323639 10 C s 126 7.580452 5 C s
155 -6.853450 6 C s 342 -5.732642 16 H s
242 5.357857 9 C s 143 -5.311608 5 C dyy
170 5.070740 6 C dxy 227 4.797640 8 C dxx
68 4.606307 3 C s 184 4.509066 7 C s
Vector 321 Occ=0.000000D+00 E= 4.693190D+00
MO Center= 1.5D+00, 9.3D-01, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.914199 18 H s 184 2.783068 7 C s
246 -2.419449 9 C s 271 -2.132467 10 C s
131 2.094346 5 C px 288 -2.062030 10 C dyy
43 1.687004 2 C s 213 1.682276 8 C s
277 1.554984 10 C py 333 -1.475847 15 H s
Vector 322 Occ=0.000000D+00 E= 4.703105D+00
MO Center= 1.9D+00, -9.7D-02, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.294437 5 C s 131 2.814701 5 C px
242 2.813477 9 C s 170 2.474852 6 C dxy
155 -2.265564 6 C s 322 2.239494 14 H s
188 -1.958945 7 C s 72 1.939585 3 C s
213 1.895851 8 C s 217 1.753238 8 C s
Vector 323 Occ=0.000000D+00 E= 4.765140D+00
MO Center= -2.2D-02, -5.0D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.697524 2 C s 131 4.673469 5 C px
155 3.569818 6 C s 159 -3.408972 6 C s
246 -3.219669 9 C s 271 3.114505 10 C s
73 3.047502 3 C px 74 2.976360 3 C py
170 -2.602367 6 C dxy 126 -2.571469 5 C s
Vector 324 Occ=0.000000D+00 E= 4.952356D+00
MO Center= 1.4D-01, -9.3D-02, 9.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.911390 5 C s 43 -3.956179 2 C s
217 3.075492 8 C s 188 -2.945152 7 C s
72 2.840410 3 C s 131 2.381245 5 C px
123 -2.285146 5 C px 126 2.146183 5 C s
122 -1.994442 5 C s 143 -1.926050 5 C dyy
Vector 325 Occ=0.000000D+00 E= 5.069817D+00
MO Center= -2.0D+00, 5.7D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.523201 4 O pz 43 1.509669 2 C s
130 -1.486485 5 C s 126 1.228126 5 C s
92 1.213117 4 O pz 100 1.070972 4 O pz
75 0.905830 3 C pz 217 -0.875162 8 C s
188 0.843410 7 C s 69 -0.755849 3 C px
Vector 326 Occ=0.000000D+00 E= 5.079539D+00
MO Center= -1.7D+00, -1.6D+00, 2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.585291 9 C s 38 1.230211 2 C pz
188 -1.175961 7 C s 302 1.056218 12 H s
271 0.963747 10 C s 126 -0.922755 5 C s
128 0.872227 5 C py 219 0.871577 8 C py
312 -0.857816 13 H s 51 -0.842524 2 C dyz
Vector 327 Occ=0.000000D+00 E= 5.091198D+00
MO Center= 1.9D+00, 7.9D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.877978 10 C dxy 128 1.708004 5 C py
141 1.696563 5 C dxy 180 -1.510931 7 C s
155 -1.500323 6 C s 182 1.480931 7 C py
211 1.412220 8 C py 217 -1.398740 8 C s
124 1.384717 5 C py 228 -1.374328 8 C dxy
Vector 328 Occ=0.000000D+00 E= 5.100916D+00
MO Center= 1.9D+00, 9.5D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.920876 8 C s 259 1.855639 9 C dyy
248 -1.794999 9 C py 209 -1.747111 8 C s
68 -1.718111 3 C s 246 -1.534152 9 C s
218 -1.493204 8 C px 275 -1.498316 10 C s
352 -1.480304 17 H s 238 1.450802 9 C s
Vector 329 Occ=0.000000D+00 E= 5.128975D+00
MO Center= 3.9D-01, -2.9D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.061872 2 C s 130 -2.850428 5 C s
74 2.662107 3 C py 332 2.009484 15 H s
277 1.923386 10 C py 201 -1.871985 7 C dyy
73 1.726015 3 C px 190 -1.601024 7 C py
217 -1.597812 8 C s 151 1.515777 6 C s
Vector 330 Occ=0.000000D+00 E= 5.149257D+00
MO Center= -2.2D+00, -1.3D+00, -2.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.083983 5 C s 271 -1.884139 10 C s
217 -1.715234 8 C s 275 1.544626 10 C s
39 1.431291 2 C s 141 1.380689 5 C dxy
68 -1.364993 3 C s 83 1.338693 3 C dxy
248 1.221865 9 C py 246 1.207169 9 C s
Vector 331 Occ=0.000000D+00 E= 5.234281D+00
MO Center= 2.1D+00, 6.0D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.141279 8 C dxx 257 4.797932 9 C dxy
201 -4.646723 7 C dyy 342 -4.256885 16 H s
170 -3.761430 6 C dxy 332 3.745018 15 H s
352 3.763559 17 H s 68 -3.596076 3 C s
288 3.317386 10 C dyy 180 -3.000875 7 C s
Vector 332 Occ=0.000000D+00 E= 5.293132D+00
MO Center= 1.4D+00, 6.4D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.646112 7 C px 43 2.554300 2 C s
199 2.483532 7 C dxy 228 -2.460287 8 C dxy
211 2.430938 8 C py 124 -2.383266 5 C py
246 -2.239592 9 C s 152 -2.195560 6 C px
141 -2.182957 5 C dxy 268 2.143474 10 C px
Vector 333 Occ=0.000000D+00 E= 5.402051D+00
MO Center= -1.4D+00, 3.2D-01, 1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.680254 2 C s 141 4.738420 5 C dxy
74 3.178258 3 C py 130 -3.096796 5 C s
73 3.041543 3 C px 83 2.573321 3 C dxy
69 -2.471240 3 C px 127 -2.478427 5 C px
217 -2.257882 8 C s 288 2.193205 10 C dyy
Vector 334 Occ=0.000000D+00 E= 5.676233D+00
MO Center= -2.7D+00, -1.3D+00, 2.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.756712 2 C s 70 2.018175 3 C py
127 1.979631 5 C px 69 1.831743 3 C px
82 1.590225 3 C dxx 217 -1.346871 8 C s
72 1.300884 3 C s 271 -1.130048 10 C s
36 1.107858 2 C px 8 1.026895 1 O py
Vector 335 Occ=0.000000D+00 E= 5.992908D+00
MO Center= -3.1D+00, -1.5D+00, -2.0D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.728439 3 C s 292 -1.716626 11 H s
217 -1.676164 8 C s 7 -1.481639 1 O px
8 1.154089 1 O py 25 -1.072011 1 O dxy
276 1.031748 10 C px 160 0.959610 6 C px
3 0.924391 1 O px 26 -0.858899 1 O dxz
Vector 336 Occ=0.000000D+00 E= 6.290232D+00
MO Center= -1.8D+00, 5.3D-01, 2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.779862 3 C dxy 143 2.399174 5 C dyy
65 2.344339 3 C px 155 2.174085 6 C s
66 -1.818489 3 C py 95 -1.784578 4 O py
64 -1.682275 3 C s 94 1.648083 4 O px
170 -1.516413 6 C dxy 257 1.462422 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.817037D+00
MO Center= -2.1D+00, 7.0D-01, 3.0D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.399107 4 O dxz 109 1.276694 4 O dyz
43 -1.047425 2 C s 39 -0.931100 2 C s
113 -0.750861 4 O dxz 115 -0.687253 4 O dyz
130 0.611430 5 C s 14 0.545384 1 O s
68 0.463230 3 C s 188 -0.443975 7 C s
Vector 338 Occ=0.000000D+00 E= 6.880358D+00
MO Center= -2.3D+00, 1.1D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.799449 8 C s 39 -1.094734 2 C s
83 -1.058477 3 C dxy 130 1.043215 5 C s
106 -0.982085 4 O dxy 155 0.917672 6 C s
184 -0.787562 7 C s 275 -0.789417 10 C s
110 0.744502 4 O dzz 112 0.676956 4 O dxy
Vector 339 Occ=0.000000D+00 E= 6.968350D+00
MO Center= -2.8D+00, -9.7D-01, -1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.159580 3 C dxy 217 -0.996188 8 C s
43 0.863445 2 C s 130 -0.847939 5 C s
141 0.826058 5 C dxy 21 0.720026 1 O dyy
20 0.659339 1 O dxz 23 -0.645453 1 O dzz
69 -0.642008 3 C px 106 0.639875 4 O dxy
Vector 340 Occ=0.000000D+00 E= 7.038941D+00
MO Center= -2.4D+00, -2.1D-02, 1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.208832 4 O dyz 107 -1.060078 4 O dxz
115 -0.883330 4 O dyz 69 -0.786789 3 C px
113 0.781438 4 O dxz 127 -0.753387 5 C px
126 0.744121 5 C s 20 -0.697500 1 O dxz
246 0.690717 9 C s 19 0.554735 1 O dxy
Vector 341 Occ=0.000000D+00 E= 7.057092D+00
MO Center= -2.8D+00, -9.5D-01, -4.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -1.222848 5 C px 19 1.155204 1 O dxy
69 -1.070868 3 C px 130 -0.970514 5 C s
43 0.938266 2 C s 246 0.900786 9 C s
109 -0.839823 4 O dyz 25 -0.831073 1 O dxy
126 0.759634 5 C s 20 -0.710713 1 O dxz
Vector 342 Occ=0.000000D+00 E= 7.120637D+00
MO Center= -3.0D+00, -1.5D+00, -1.1D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.890694 1 O s 22 -1.515903 1 O dyz
39 1.493417 2 C s 68 -1.361683 3 C s
292 -1.141914 11 H s 28 1.118198 1 O dyz
20 -1.023555 1 O dxz 13 0.868476 1 O pz
12 0.848880 1 O py 126 0.830590 5 C s
Vector 343 Occ=0.000000D+00 E= 7.269334D+00
MO Center= -2.9D+00, -1.3D+00, -6.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.710188 1 O s 97 2.526855 4 O s
39 -2.127025 2 C s 70 -2.001001 3 C py
271 1.723567 10 C s 130 1.488786 5 C s
128 1.434870 5 C py 188 -1.346024 7 C s
68 1.270422 3 C s 131 1.095599 5 C px
Vector 344 Occ=0.000000D+00 E= 7.306226D+00
MO Center= -2.2D+00, 4.8D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.781219 4 O s 271 2.918175 10 C s
39 -2.886595 2 C s 70 -2.585603 3 C py
85 -2.532358 3 C dyy 98 2.054727 4 O px
128 1.960734 5 C py 35 1.768239 2 C s
10 -1.592041 1 O s 127 -1.456774 5 C px
Vector 345 Occ=0.000000D+00 E= 7.346539D+00
MO Center= -2.1D+00, 5.9D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.166472 4 O s 82 -2.888821 3 C dxx
43 -2.636461 2 C s 126 -2.440260 5 C s
141 2.315720 5 C dxy 99 -2.109510 4 O py
74 -1.970374 3 C py 170 1.753306 6 C dxy
130 1.706975 5 C s 122 1.371135 5 C s
Vector 346 Occ=0.000000D+00 E= 7.497368D+00
MO Center= -3.1D+00, -1.7D+00, -1.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.979324 11 H s 11 1.718448 1 O px
39 -1.401247 2 C s 72 1.393787 3 C s
246 -1.317924 9 C s 130 1.300828 5 C s
26 1.216804 1 O dxz 20 -1.171010 1 O dxz
19 -1.149335 1 O dxy 25 1.136659 1 O dxy
Vector 347 Occ=0.000000D+00 E= 8.558326D+00
MO Center= 1.7D+00, 5.6D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.374533 8 C s 238 3.054934 9 C s
180 2.999406 7 C s 151 2.976425 6 C s
267 2.955509 10 C s 122 2.317638 5 C s
213 2.323690 8 C s 126 2.072934 5 C s
184 1.853695 7 C s 155 1.836318 6 C s
Vector 348 Occ=0.000000D+00 E= 8.693752D+00
MO Center= 1.5D+00, 5.2D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.574737 7 C s 151 3.502384 6 C s
238 -3.500180 9 C s 267 -3.496300 10 C s
184 2.744895 7 C s 242 -2.700770 9 C s
271 -2.448861 10 C s 155 2.394235 6 C s
284 1.617511 10 C dzz 168 -1.605244 6 C dzz
Vector 349 Occ=0.000000D+00 E= 8.702717D+00
MO Center= 1.3D+00, 4.6D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.467645 5 C s 209 -3.739103 8 C s
126 3.267435 5 C s 213 -3.068504 8 C s
217 -2.386544 8 C s 267 2.370261 10 C s
151 2.251864 6 C s 139 -2.037367 5 C dzz
134 -2.005106 5 C dxx 137 -1.996555 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.817624D+00
MO Center= -1.7D+00, -1.5D+00, 2.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.652638 2 C s 35 5.825930 2 C s
47 -3.167721 2 C dxx 52 -3.177812 2 C dzz
50 -3.154620 2 C dyy 53 -2.945995 2 C dxx
58 -2.929349 2 C dzz 56 -2.864344 2 C dyy
217 2.772276 8 C s 43 2.723685 2 C s
Vector 351 Occ=0.000000D+00 E= 8.857427D+00
MO Center= -1.0D+00, -5.7D-02, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.336317 3 C s 64 5.977437 3 C s
79 -2.968915 3 C dyy 76 -2.952618 3 C dxx
81 -2.949085 3 C dzz 85 -2.567372 3 C dyy
87 -2.464047 3 C dzz 82 -2.421743 3 C dxx
130 -1.988482 5 C s 72 -1.971486 3 C s
Vector 352 Occ=0.000000D+00 E= 8.941805D+00
MO Center= 1.6D+00, 4.4D-01, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.340025 9 C s 155 5.549976 6 C s
246 -5.346969 9 C s 217 4.630836 8 C s
213 -3.576511 8 C s 275 -3.495771 10 C s
130 3.252275 5 C s 238 3.206185 9 C s
271 -3.162400 10 C s 126 -3.092785 5 C s
Vector 353 Occ=0.000000D+00 E= 8.945026D+00
MO Center= 1.4D+00, 5.8D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.354459 8 C s 130 6.140814 5 C s
184 5.653842 7 C s 188 -5.584676 7 C s
213 -5.160633 8 C s 126 -4.839299 5 C s
271 4.636977 10 C s 159 -4.414518 6 C s
68 3.682257 3 C s 275 -3.387636 10 C s
Vector 354 Occ=0.000000D+00 E= 9.056602D+00
MO Center= 1.3D+00, 5.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.161462 5 C s 155 -6.831272 6 C s
271 -6.424433 10 C s 184 6.254490 7 C s
242 6.038365 9 C s 213 -5.715244 8 C s
68 -2.555591 3 C s 151 -2.377689 6 C s
122 2.299427 5 C s 180 2.290640 7 C s
Vector 355 Occ=0.000000D+00 E= 1.777414D+01
MO Center= -3.0D+00, -1.4D+00, -9.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.232807 1 O s 10 5.759408 1 O s
43 3.203496 2 C s 14 -3.172762 1 O s
18 -3.096422 1 O dxx 21 -3.097935 1 O dyy
23 -3.105835 1 O dzz 97 -2.755176 4 O s
93 -2.675142 4 O s 24 -2.560816 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.782941D+01
MO Center= -2.2D+00, 4.7D-01, 2.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.057381 4 O s 97 7.010497 4 O s
43 3.669559 2 C s 105 -3.108671 4 O dxx
108 -3.103183 4 O dyy 110 -3.101919 4 O dzz
6 2.784344 1 O s 116 -2.667683 4 O dzz
111 -2.611387 4 O dxx 114 -2.616966 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.449470D+01
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.796712 7 C s 242 2.737257 9 C s
151 2.669926 6 C s 238 2.662200 9 C s
180 2.637236 7 C s 209 2.618403 8 C s
267 2.468210 10 C s 39 2.252407 2 C s
155 2.262580 6 C s 234 -2.067287 9 C s
Vector 358 Occ=0.000000D+00 E= 3.553702D+01
MO Center= -2.7D-01, -5.8D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.582638 2 C s 68 4.451713 3 C s
217 4.391031 8 C s 213 -4.351893 8 C s
35 4.135609 2 C s 43 3.690024 2 C s
159 -3.293342 6 C s 31 -3.223618 2 C s
209 -3.021003 8 C s 64 2.789720 3 C s
Vector 359 Occ=0.000000D+00 E= 3.568944D+01
MO Center= -8.7D-02, -1.2D-01, 8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.564338 2 C s 68 -5.568826 3 C s
155 -3.973329 6 C s 217 -3.274454 8 C s
213 3.227064 8 C s 64 -2.526275 3 C s
31 -2.455183 2 C s 35 2.460002 2 C s
60 2.345311 3 C s 209 2.333571 8 C s
Vector 360 Occ=0.000000D+00 E= 3.580674D+01
MO Center= 2.1D+00, 4.4D-01, -2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.767114 9 C s 184 -5.476287 7 C s
238 4.077885 9 C s 180 -3.567973 7 C s
246 -3.578072 9 C s 234 -3.358144 9 C s
176 2.826954 7 C s 155 2.723988 6 C s
256 -2.708023 9 C dxx 248 -2.462992 9 C py
Vector 361 Occ=0.000000D+00 E= 3.591170D+01
MO Center= 9.8D-01, 7.8D-02, -7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.696527 8 C s 271 6.046549 10 C s
188 -5.226225 7 C s 184 5.065937 7 C s
130 4.564495 5 C s 43 -4.101542 2 C s
213 -3.651973 8 C s 267 3.619475 10 C s
155 -3.567939 6 C s 263 -3.108713 10 C s
Vector 362 Occ=0.000000D+00 E= 3.600420D+01
MO Center= 4.0D-01, 5.6D-01, 2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.101541 8 C s 130 7.104096 5 C s
213 -5.181574 8 C s 246 -4.872603 9 C s
159 -4.329217 6 C s 126 -4.303730 5 C s
275 -4.281479 10 C s 72 3.956157 3 C s
242 3.777351 9 C s 155 3.711462 6 C s
Vector 363 Occ=0.000000D+00 E= 3.618666D+01
MO Center= 5.0D-01, 2.1D-01, -8.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.720777 5 C s 217 -5.350028 8 C s
122 4.235233 5 C s 68 -3.571925 3 C s
118 -3.120271 5 C s 143 -2.698312 5 C dyy
267 2.689608 10 C s 130 -2.560968 5 C s
151 2.564898 6 C s 159 2.259827 6 C s
Vector 364 Occ=0.000000D+00 E= 3.662453D+01
MO Center= 1.1D+00, 3.8D-01, -8.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.416018 5 C s 155 -5.030585 6 C s
271 -4.645893 10 C s 68 -3.982247 3 C s
184 3.798099 7 C s 242 3.688384 9 C s
267 -3.559965 10 C s 180 3.367326 7 C s
209 -3.224873 8 C s 238 3.141880 9 C s
Vector 365 Occ=0.000000D+00 E= 6.741355D+01
MO Center= -3.1D+00, -1.6D+00, -1.4D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.130603 1 O s 6 5.327852 1 O s
2 -4.327223 1 O s 43 4.348391 2 C s
14 -3.702282 1 O s 1 2.696145 1 O s
24 -2.494552 1 O dxx 27 -2.464804 1 O dyy
29 -2.450708 1 O dzz 18 -2.346015 1 O dxx
Vector 366 Occ=0.000000D+00 E= 6.749821D+01
MO Center= -2.1D+00, 7.5D-01, 3.0D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.575267 4 O s 93 5.124886 4 O s
89 -4.334806 4 O s 43 3.165439 2 C s
88 2.697581 4 O s 116 -2.603401 4 O dzz
111 -2.561979 4 O dxx 114 -2.564991 4 O dyy
105 -2.364117 4 O dxx 108 -2.362343 4 O dyy
center of mass
--------------
x = -0.04712694 y = 0.01915424 z = -0.00470662
moments of inertia (a.u.)
------------------
752.078040181974 -587.129921914433 153.483457788776
-587.129921914433 2059.107442635846 3.749211949327
153.483457788776 3.749211949327 2749.922555375776
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.390817 0.555903 0.555903 0.279010
1 0 1 0 -0.131061 0.166656 0.166656 -0.464373
1 0 0 1 0.296558 0.115366 0.115366 0.065825
2 2 0 0 -44.309373 -572.749875 -572.749875 1101.190376
2 1 1 0 -0.390220 -159.473158 -159.473158 318.556096
2 1 0 1 -3.140245 42.603200 42.603200 -88.346645
2 0 2 0 -42.136172 -227.473101 -227.473101 412.810029
2 0 1 1 -1.221722 1.694662 1.694662 -4.611046
2 0 0 2 -45.175894 -32.447203 -32.447203 19.718511
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.836746 -3.160542 -0.267476 -0.004049 0.003717 -0.002783
2 C -3.304826 -2.930478 0.571911 0.007325 0.002533 0.003378
3 C -2.378131 -0.216087 0.379254 -0.007001 0.002686 -0.000968
4 O -3.920736 1.460631 0.583808 0.006439 -0.007178 -0.000125
5 C 0.369379 0.347763 0.052869 0.000366 0.001020 -0.000486
6 C 1.136476 2.877762 0.090942 -0.003045 -0.002772 0.000101
7 C 3.664481 3.510955 -0.206080 0.001334 0.000254 -0.000065
8 C 5.466598 1.623217 -0.547376 -0.000483 0.000166 0.000183
9 C 4.728235 -0.897274 -0.591660 0.000654 -0.000046 -0.000365
10 C 2.195136 -1.534393 -0.290075 -0.002496 0.000285 0.000618
11 H -6.810848 -1.890692 0.594174 0.000458 -0.003867 0.001689
12 H -2.186386 -4.222476 -0.564475 0.000176 0.000562 -0.000207
13 H -3.151502 -3.493656 2.561890 -0.003820 0.001227 -0.000254
14 H -0.260302 4.344557 0.352534 0.001182 0.001707 -0.000076
15 H 4.231597 5.474879 -0.175666 0.000121 0.000387 -0.000052
16 H 7.437762 2.115152 -0.781603 0.000470 0.000014 0.000002
17 H 6.119793 -2.369560 -0.866279 0.000395 -0.000291 -0.000203
18 H 1.694667 -3.512087 -0.344111 0.001973 -0.000402 -0.000387
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 72.57 |
----------------------------------------
| WALL | 0.04 | 72.94 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -460.25982929 -2.5D-03 0.00962 0.00134 0.03935 0.15378 1505.1
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 1.41678 0.00375
2 Stretch 1 11 0.96186 -0.00215
3 Stretch 2 3 1.52122 -0.00384
4 Stretch 2 12 1.08598 -0.00014
5 Stretch 2 13 1.09741 -0.00086
6 Stretch 3 4 1.21052 -0.00962
7 Stretch 3 5 1.49424 0.00060
8 Stretch 5 6 1.39915 -0.00022
9 Stretch 5 10 1.39942 0.00086
10 Stretch 6 7 1.38802 0.00158
11 Stretch 6 14 1.08073 0.00041
12 Stretch 7 8 1.39282 -0.00030
13 Stretch 7 15 1.08185 0.00040
14 Stretch 8 9 1.39004 -0.00013
15 Stretch 8 16 1.08221 0.00046
16 Stretch 9 10 1.39139 0.00099
17 Stretch 9 17 1.08184 0.00050
18 Stretch 10 18 1.07992 -0.00008
19 Bend 1 2 3 111.40653 0.00023
20 Bend 1 2 12 106.71965 0.00021
21 Bend 1 2 13 110.32986 -0.00132
22 Bend 2 1 11 107.34670 0.00001
23 Bend 2 3 4 117.95175 -0.00049
24 Bend 2 3 5 120.66138 0.00071
25 Bend 3 2 12 112.43681 -0.00086
26 Bend 3 2 13 107.27152 0.00099
27 Bend 3 5 6 118.14525 -0.00004
28 Bend 3 5 10 122.99965 0.00052
29 Bend 4 3 5 121.34075 -0.00022
30 Bend 5 6 7 120.59627 0.00003
31 Bend 5 6 14 119.38418 0.00108
32 Bend 5 10 9 120.49991 0.00007
33 Bend 5 10 18 121.59092 0.00107
34 Bend 6 5 10 118.85505 -0.00049
35 Bend 6 7 8 120.09538 0.00020
36 Bend 6 7 15 119.83961 -0.00009
37 Bend 7 6 14 120.01951 -0.00112
38 Bend 7 8 9 119.86238 0.00006
39 Bend 7 8 16 120.15001 0.00002
40 Bend 8 7 15 120.06489 -0.00011
41 Bend 8 9 10 120.09080 0.00013
42 Bend 8 9 17 120.12941 -0.00012
43 Bend 9 8 16 119.98749 -0.00008
44 Bend 9 10 18 117.90759 -0.00114
45 Bend 10 9 17 119.77953 -0.00001
46 Bend 12 2 13 108.66852 0.00071
47 Torsion 1 2 3 4 29.21617 0.00008
48 Torsion 1 2 3 5 -153.22091 0.00011
49 Torsion 2 3 5 6 -174.94514 0.00003
50 Torsion 2 3 5 10 5.13567 0.00010
51 Torsion 3 2 1 11 -50.60887 -0.00156
52 Torsion 3 5 6 7 -179.92609 0.00002
53 Torsion 3 5 6 14 0.00572 0.00004
54 Torsion 3 5 10 9 179.81919 -0.00009
55 Torsion 3 5 10 18 0.28591 0.00000
56 Torsion 4 3 2 12 148.96441 -0.00008
57 Torsion 4 3 2 13 -91.62621 0.00093
58 Torsion 4 3 5 6 2.53425 0.00005
59 Torsion 4 3 5 10 -177.38494 0.00012
60 Torsion 5 3 2 12 -33.47267 -0.00005
61 Torsion 5 3 2 13 85.93671 0.00096
62 Torsion 5 6 7 8 0.03214 0.00005
63 Torsion 5 6 7 15 179.90848 0.00001
64 Torsion 5 10 9 8 0.17402 0.00008
65 Torsion 5 10 9 17 -179.64170 0.00006
66 Torsion 6 5 10 9 -0.09945 -0.00002
67 Torsion 6 5 10 18 -179.63274 0.00007
68 Torsion 6 7 8 9 0.04167 0.00001
69 Torsion 6 7 8 16 179.91881 -0.00002
70 Torsion 7 6 5 10 -0.00347 -0.00004
71 Torsion 7 8 9 10 -0.14422 -0.00007
72 Torsion 7 8 9 17 179.67085 -0.00005
73 Torsion 8 7 6 14 -179.89924 0.00003
74 Torsion 8 9 10 18 179.72415 -0.00000
75 Torsion 9 8 7 15 -179.83438 0.00004
76 Torsion 10 5 6 14 179.92834 -0.00002
77 Torsion 10 9 8 16 179.97845 -0.00004
78 Torsion 11 1 2 12 -173.68828 -0.00077
79 Torsion 11 1 2 13 68.42535 -0.00104
80 Torsion 14 6 7 15 -0.02290 -0.00001
81 Torsion 15 7 8 16 0.04275 0.00001
82 Torsion 16 8 9 17 -0.20648 -0.00003
83 Torsion 17 9 10 18 -0.09157 -0.00002
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.94689E-07
Largest S eigenvalue : 5.87202E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.95D-07 2.15D-06 2.99D-06 5.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 1509.2
Time prior to 1st pass: 1509.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2600583322 -9.44D+02 2.43D-04 1.59D-03 1543.1
d= 0,ls=0.0,diis 2 -460.2602576622 -1.99D-04 3.46D-05 7.07D-05 1577.2
d= 0,ls=0.0,diis 3 -460.2602529935 4.67D-06 2.48D-05 1.18D-04 1610.5
d= 0,ls=0.0,diis 4 -460.2602646701 -1.17D-05 4.29D-06 5.42D-06 1644.5
d= 0,ls=0.0,diis 5 -460.2602650737 -4.04D-07 1.81D-06 1.48D-06 1678.5
Total DFT energy = -460.260265073670
One electron energy = -1582.142596811721
Coulomb energy = 702.239957170401
Exchange-Corr. energy = -63.642719250170
Nuclear repulsion energy = 483.285093817820
Numeric. integr. density = 71.999968707931
Total iterative time = 169.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913500D+01
MO Center= -3.1D+00, -1.7D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552706 1 O s 2 0.463316 1 O s
10 0.034220 1 O s 43 0.026128 2 C s
Vector 2 Occ=2.000000D+00 E=-1.913151D+01
MO Center= -2.1D+00, 7.8D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552673 4 O s 89 0.463336 4 O s
97 0.042071 4 O s
Vector 3 Occ=2.000000D+00 E=-1.027602D+01
MO Center= -1.3D+00, -1.1D-01, 2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565228 3 C s 60 0.452988 3 C s
68 0.059426 3 C s 64 0.034256 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023698D+01
MO Center= -1.7D+00, -1.6D+00, 3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565285 2 C s 31 0.452964 2 C s
39 0.068084 2 C s 43 0.036870 2 C s
35 0.030474 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020598D+01
MO Center= 2.6D-01, 1.3D-01, 1.6D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.547341 5 C s 118 0.438273 5 C s
262 0.139772 10 C s 263 0.111985 10 C s
126 0.050201 5 C s 217 -0.039069 8 C s
130 -0.035988 5 C s 122 0.035344 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020481D+01
MO Center= 1.1D+00, -7.5D-01, -1.4D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.546924 10 C s 263 0.438052 10 C s
117 -0.139850 5 C s 118 -0.111961 5 C s
267 0.039522 10 C s 271 0.038483 10 C s
217 0.031291 8 C s 188 -0.028000 7 C s
233 0.027154 9 C s 130 0.026204 5 C s
Vector 7 Occ=2.000000D+00 E=-1.020218D+01
MO Center= 2.9D+00, 8.5D-01, -2.9D-01, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562189 8 C s 205 0.450429 8 C s
213 0.052405 8 C s 217 -0.051319 8 C s
233 0.048551 9 C s 234 0.038998 9 C s
209 0.037727 8 C s 130 -0.033940 5 C s
175 0.030889 7 C s
Vector 8 Occ=2.000000D+00 E=-1.019877D+01
MO Center= 2.5D+00, -4.7D-01, -3.1D-01, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562303 9 C s 234 0.450495 9 C s
242 0.051281 9 C s 204 -0.048294 8 C s
205 -0.038609 8 C s 238 0.036859 9 C s
217 0.033067 8 C s 262 -0.027439 10 C s
Vector 9 Occ=2.000000D+00 E=-1.019726D+01
MO Center= 1.2D+00, 1.7D+00, -2.7D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.408638 6 C s 175 0.389298 7 C s
147 0.327408 6 C s 176 0.311973 7 C s
184 0.036023 7 C s 217 0.032326 8 C s
151 0.029433 6 C s 155 0.029252 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019665D+01
MO Center= 1.3D+00, 1.7D+00, -3.4D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.408391 7 C s 146 0.389978 6 C s
176 -0.327110 7 C s 147 0.312290 6 C s
184 -0.038301 7 C s 155 0.034481 6 C s
246 -0.031596 9 C s 180 -0.028163 7 C s
151 0.027096 6 C s 188 0.026072 7 C s
Vector 11 Occ=2.000000D+00 E=-1.067270D+00
MO Center= -2.0D+00, 1.2D-01, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.423614 4 O s 97 0.295002 4 O s
64 0.206793 3 C s 6 0.199507 1 O s
89 -0.145935 4 O s 10 0.127469 1 O s
35 0.102603 2 C s 88 -0.094761 4 O s
60 -0.090621 3 C s 68 0.083172 3 C s
Vector 12 Occ=2.000000D+00 E=-1.027094D+00
MO Center= -2.7D+00, -1.2D+00, 5.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.472868 1 O s 10 0.297636 1 O s
93 -0.218180 4 O s 2 -0.158640 1 O s
97 -0.152326 4 O s 35 0.122785 2 C s
1 -0.102867 1 O s 291 0.082793 11 H s
89 0.074438 4 O s 64 -0.073490 3 C s
Vector 13 Occ=2.000000D+00 E=-8.836502D-01
MO Center= 1.4D+00, 4.5D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.220123 10 C s 122 0.217911 5 C s
151 0.205516 6 C s 209 0.202178 8 C s
238 0.200175 9 C s 180 0.193879 7 C s
118 -0.082731 5 C s 126 0.080989 5 C s
263 -0.079956 10 C s 234 -0.075302 9 C s
Vector 14 Occ=2.000000D+00 E=-7.896094D-01
MO Center= 9.3D-01, 2.8D-01, -5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.263615 5 C s 209 -0.252789 8 C s
180 -0.185198 7 C s 64 0.156931 3 C s
267 0.141206 10 C s 238 -0.121119 9 C s
35 0.114712 2 C s 93 -0.113205 4 O s
97 -0.103794 4 O s 118 -0.098595 5 C s
Vector 15 Occ=2.000000D+00 E=-7.724952D-01
MO Center= 1.5D+00, 5.0D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278237 6 C s 238 -0.271928 9 C s
267 -0.223129 10 C s 180 0.219264 7 C s
242 -0.104347 9 C s 147 -0.103030 6 C s
234 0.101340 9 C s 155 0.097208 6 C s
263 0.082490 10 C s 176 -0.081559 7 C s
Vector 16 Occ=2.000000D+00 E=-7.286033D-01
MO Center= -9.6D-01, -8.3D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.356050 2 C s 64 0.167307 3 C s
6 -0.152068 1 O s 209 0.142645 8 C s
31 -0.123592 2 C s 43 -0.117782 2 C s
267 -0.112874 10 C s 10 -0.110215 1 O s
66 -0.103063 3 C py 39 0.101538 2 C s
Vector 17 Occ=2.000000D+00 E=-6.474197D-01
MO Center= 7.8D-01, 1.9D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.229755 8 C s 122 0.184191 5 C s
267 -0.169183 10 C s 64 0.158577 3 C s
35 -0.140206 2 C s 180 -0.131605 7 C s
43 0.114822 2 C s 65 0.103484 3 C px
151 -0.101604 6 C s 217 -0.095982 8 C s
Vector 18 Occ=2.000000D+00 E=-6.279509D-01
MO Center= 1.3D+00, 4.1D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.224324 9 C s 151 0.220469 6 C s
180 -0.185570 7 C s 267 -0.184588 10 C s
124 0.133669 5 C py 211 -0.128231 8 C py
120 0.094866 5 C py 207 -0.092001 8 C py
268 0.088747 10 C px 181 -0.086452 7 C px
Vector 19 Occ=2.000000D+00 E=-5.764830D-01
MO Center= 3.6D-02, -1.1D-01, -1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.231617 3 C s 93 -0.132313 4 O s
123 -0.128545 5 C px 97 -0.124831 4 O s
7 -0.114820 1 O px 122 -0.105220 5 C s
238 0.105059 9 C s 153 0.104198 6 C py
37 0.101376 2 C py 209 -0.095130 8 C s
Vector 20 Occ=2.000000D+00 E=-5.478595D-01
MO Center= -3.0D-01, -3.0D-01, 2.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.213494 2 C s 37 -0.131100 2 C py
74 0.125358 3 C py 8 -0.106096 1 O py
73 0.105385 3 C px 7 0.101099 1 O px
66 0.097149 3 C py 269 -0.095298 10 C py
362 0.092136 18 H s 65 0.091091 3 C px
Vector 21 Occ=2.000000D+00 E=-5.152346D-01
MO Center= -6.2D-01, -3.6D-01, 1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.149670 3 C s 7 0.134753 1 O px
38 -0.134480 2 C pz 97 -0.123068 4 O s
210 -0.111776 8 C px 312 -0.108822 13 H s
93 -0.107334 4 O s 43 -0.105603 2 C s
292 -0.099328 11 H s 342 -0.096976 16 H s
Vector 22 Occ=2.000000D+00 E=-4.914118D-01
MO Center= -2.8D-01, -3.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.225415 2 C s 130 -0.156403 5 C s
38 0.146179 2 C pz 312 0.130916 13 H s
73 0.126062 3 C px 74 0.116731 3 C py
268 0.113687 10 C px 37 -0.102543 2 C py
34 0.101632 2 C pz 181 0.098782 7 C px
Vector 23 Occ=2.000000D+00 E=-4.814255D-01
MO Center= 1.7D-01, 1.5D-01, -1.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.182292 2 C s 97 0.140175 4 O s
93 0.136796 4 O s 95 0.134840 4 O py
65 0.124196 3 C px 211 -0.123985 8 C py
124 -0.121127 5 C py 74 0.109254 3 C py
152 0.108017 6 C px 130 -0.101635 5 C s
Vector 24 Occ=2.000000D+00 E=-4.694757D-01
MO Center= 7.1D-01, -2.2D-02, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.158637 7 C py 122 0.145440 5 C s
269 0.128781 10 C py 332 0.115644 15 H s
36 -0.114491 2 C px 7 0.111902 1 O px
178 0.112417 7 C py 210 0.105085 8 C px
209 -0.103907 8 C s 302 -0.101626 12 H s
Vector 25 Occ=2.000000D+00 E=-4.541673D-01
MO Center= -8.5D-02, 3.6D-02, 8.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.147548 4 O px 240 0.146027 9 C py
153 0.144475 6 C py 97 -0.131979 4 O s
211 -0.124161 8 C py 124 -0.123177 5 C py
98 0.109206 4 O px 66 0.108145 3 C py
90 0.103558 4 O px 236 0.103224 9 C py
Vector 26 Occ=2.000000D+00 E=-4.459407D-01
MO Center= 1.1D+00, 4.9D-01, -8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.158489 6 C px 239 0.157678 9 C px
322 -0.129318 14 H s 269 -0.119366 10 C py
352 0.118771 17 H s 182 -0.114320 7 C py
148 0.110690 6 C px 235 0.110551 9 C px
153 -0.104993 6 C py 268 -0.102271 10 C px
Vector 27 Occ=2.000000D+00 E=-4.293834D-01
MO Center= -9.7D-01, -2.3D-01, 9.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153219 1 O px 95 0.148179 4 O py
97 0.146461 4 O s 94 -0.133427 4 O px
302 -0.130162 12 H s 36 -0.128933 2 C px
217 0.121245 8 C s 65 0.120254 3 C px
11 0.113861 1 O px 91 0.105517 4 O py
Vector 28 Occ=2.000000D+00 E=-4.132672D-01
MO Center= -7.0D-01, -1.2D-01, 6.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.182151 4 O pz 67 0.154011 3 C pz
100 0.154661 4 O pz 125 0.138089 5 C pz
9 -0.134308 1 O pz 92 0.123960 4 O pz
13 -0.109579 1 O pz 63 0.103095 3 C pz
10 0.099789 1 O s 71 0.099447 3 C pz
Vector 29 Occ=2.000000D+00 E=-3.849764D-01
MO Center= 1.2D+00, 3.4D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.125639 7 C px 239 0.120300 9 C px
210 -0.118909 8 C px 342 -0.111689 16 H s
152 -0.110804 6 C px 8 0.101474 1 O py
268 -0.098799 10 C px 341 -0.097012 16 H s
10 -0.094307 1 O s 212 0.090226 8 C pz
Vector 30 Occ=2.000000D+00 E=-3.794535D-01
MO Center= 6.4D-01, 4.8D-01, -6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.179432 4 O pz 100 0.152795 4 O pz
241 -0.122833 9 C pz 92 0.122061 4 O pz
183 -0.118975 7 C pz 67 0.114831 3 C pz
152 -0.110938 6 C px 210 -0.109238 8 C px
212 -0.107052 8 C pz 268 -0.086992 10 C px
Vector 31 Occ=2.000000D+00 E=-3.684963D-01
MO Center= 1.1D+00, 4.9D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.143374 5 C py 211 -0.141220 8 C py
153 -0.132960 6 C py 182 0.130886 7 C py
240 0.123551 9 C py 322 -0.118887 14 H s
269 -0.114825 10 C py 352 -0.106743 17 H s
120 0.101760 5 C py 207 -0.101181 8 C py
Vector 32 Occ=2.000000D+00 E=-3.529493D-01
MO Center= -1.9D+00, -9.6D-01, -5.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.217033 1 O py 10 -0.189267 1 O s
72 -0.179034 3 C s 12 0.173374 1 O py
4 0.151402 1 O py 9 0.144988 1 O pz
217 0.141117 8 C s 96 0.130614 4 O pz
6 -0.124107 1 O s 302 0.124096 12 H s
Vector 33 Occ=2.000000D+00 E=-3.021842D-01
MO Center= -2.5D+00, -1.0D+00, 8.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.277228 1 O pz 13 0.250028 1 O pz
8 -0.208097 1 O py 12 -0.198222 1 O py
5 0.190991 1 O pz 94 -0.152592 4 O px
4 -0.143337 1 O py 98 -0.143985 4 O px
95 -0.137378 4 O py 99 -0.127580 4 O py
Vector 34 Occ=2.000000D+00 E=-2.811621D-01
MO Center= 1.3D+00, 5.2D-01, -9.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.213876 7 C pz 270 -0.210239 10 C pz
274 -0.177938 10 C pz 187 0.176402 7 C pz
125 -0.164615 5 C pz 212 0.160923 8 C pz
179 0.140572 7 C pz 266 -0.138738 10 C pz
216 0.132138 8 C pz 129 -0.129834 5 C pz
Vector 35 Occ=2.000000D+00 E=-2.779602D-01
MO Center= 1.3D+00, 5.2D-01, -1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.220270 6 C pz 241 -0.219985 9 C pz
245 -0.184706 9 C pz 158 0.179305 6 C pz
125 0.155501 5 C pz 150 0.144476 6 C pz
237 -0.144897 9 C pz 212 -0.142460 8 C pz
129 0.124624 5 C pz 216 -0.117783 8 C pz
Vector 36 Occ=2.000000D+00 E=-2.676831D-01
MO Center= -1.8D+00, -1.7D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.289569 2 C s 95 0.219728 4 O py
99 0.213381 4 O py 94 0.210925 4 O px
130 -0.209975 5 C s 98 0.205784 4 O px
73 0.173996 3 C px 74 0.174758 3 C py
91 0.154665 4 O py 9 0.146093 1 O pz
Vector 37 Occ=0.000000D+00 E=-7.977761D-02
MO Center= 9.5D-02, 3.1D-01, 6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.296809 5 C pz 71 0.288356 3 C pz
216 0.235817 8 C pz 67 0.231249 3 C pz
100 -0.220724 4 O pz 162 -0.216546 6 C pz
96 -0.200532 4 O pz 220 0.193543 8 C pz
278 -0.187803 10 C pz 212 0.178707 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.465729D-02
MO Center= 1.5D+00, 4.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.487593 10 C pz 249 -0.435009 9 C pz
191 0.405075 7 C pz 162 -0.328890 6 C pz
274 0.314710 10 C pz 187 0.309446 7 C pz
245 -0.298003 9 C pz 158 -0.290859 6 C pz
43 0.236531 2 C s 183 0.210910 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.522467D-02
MO Center= 2.1D+00, -6.8D-01, -6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.504230 2 C s 131 4.466117 5 C px
217 3.792020 8 C s 130 3.328157 5 C s
72 2.390920 3 C s 159 -2.261085 6 C s
246 -2.008653 9 C s 354 -1.914382 17 H s
188 -1.556435 7 C s 247 1.307391 9 C px
Vector 40 Occ=0.000000D+00 E=-1.765902D-03
MO Center= 4.3D-01, -2.2D-01, 4.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.037739 2 C s 344 2.017657 16 H s
218 -1.567116 8 C px 314 -1.488312 13 H s
188 -1.454693 7 C s 334 1.234876 15 H s
277 -0.931042 10 C py 304 -0.760239 12 H s
159 -0.749191 6 C s 364 -0.746818 18 H s
Vector 41 Occ=0.000000D+00 E= 4.353692D-03
MO Center= 1.1D+00, 3.7D-01, -5.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.538933 7 C s 334 -2.491960 15 H s
246 -2.369650 9 C s 354 2.154263 17 H s
364 1.944147 18 H s 247 -1.906351 9 C px
217 1.712632 8 C s 275 -1.647625 10 C s
190 1.558423 7 C py 219 -1.512688 8 C py
Vector 42 Occ=0.000000D+00 E= 1.400863D-02
MO Center= 1.6D+00, 5.7D-01, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.284790 5 C s 246 -3.189756 9 C s
131 2.888459 5 C px 344 2.580683 16 H s
72 2.371659 3 C s 218 -2.319903 8 C px
334 -2.113148 15 H s 277 -1.942881 10 C py
364 -1.931328 18 H s 190 1.838263 7 C py
Vector 43 Occ=0.000000D+00 E= 2.021357D-02
MO Center= -1.0D+00, -1.8D-01, 9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.972058 5 C s 364 -2.982288 18 H s
72 2.811584 3 C s 246 -2.799987 9 C s
131 2.499587 5 C px 277 -2.398497 10 C py
334 -1.954867 15 H s 188 -1.836979 7 C s
344 1.752680 16 H s 73 1.633081 3 C px
Vector 44 Occ=0.000000D+00 E= 2.399275D-02
MO Center= -1.1D-01, -1.1D+00, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.324454 2 C s 314 -3.561901 13 H s
304 3.392867 12 H s 130 -2.909848 5 C s
218 2.504785 8 C px 344 -2.463430 16 H s
217 -1.974786 8 C s 46 1.935773 2 C pz
73 1.868248 3 C px 74 1.732400 3 C py
Vector 45 Occ=0.000000D+00 E= 2.924858D-02
MO Center= 1.3D+00, -1.0D-01, -1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.366649 9 C s 130 -5.444043 5 C s
161 -5.007664 6 C py 131 -4.784317 5 C px
354 4.516175 17 H s 324 4.446834 14 H s
248 4.284541 9 C py 72 -4.259101 3 C s
344 -3.311849 16 H s 218 3.098394 8 C px
Vector 46 Occ=0.000000D+00 E= 4.190549D-02
MO Center= 7.4D-01, 2.9D-01, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.999622 9 C s 72 -7.885325 3 C s
130 -7.231539 5 C s 131 -7.207215 5 C px
161 -5.320059 6 C py 188 3.832692 7 C s
159 3.683559 6 C s 43 -3.582275 2 C s
275 3.212299 10 C s 334 -3.103530 15 H s
Vector 47 Occ=0.000000D+00 E= 5.200921D-02
MO Center= 9.3D-01, 1.1D+00, -5.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.966626 5 C s 217 11.337563 8 C s
188 -9.159672 7 C s 159 -7.449245 6 C s
131 6.780947 5 C px 72 6.565934 3 C s
190 6.320676 7 C py 334 -5.485265 15 H s
246 -5.424413 9 C s 275 -4.865500 10 C s
Vector 48 Occ=0.000000D+00 E= 5.766526D-02
MO Center= 1.5D+00, 8.9D-02, 6.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.941904 18 H s 354 -2.891214 17 H s
277 2.740416 10 C py 130 -2.702311 5 C s
188 2.704941 7 C s 43 2.365195 2 C s
72 -2.307801 3 C s 248 -2.217442 9 C py
314 -2.061148 13 H s 131 -1.706702 5 C px
Vector 49 Occ=0.000000D+00 E= 6.357311D-02
MO Center= 3.6D-01, -7.8D-01, -8.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.855742 2 C s 364 6.872671 18 H s
217 6.413025 8 C s 354 -5.095195 17 H s
275 -4.986450 10 C s 304 -4.778872 12 H s
248 -4.535335 9 C py 159 -3.795829 6 C s
131 3.570008 5 C px 277 3.479164 10 C py
Vector 50 Occ=0.000000D+00 E= 7.191005D-02
MO Center= -5.1D-01, -8.3D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.689219 2 C s 131 11.422606 5 C px
159 -6.509391 6 C s 74 5.310360 3 C py
217 5.256193 8 C s 246 -5.044807 9 C s
188 -4.924451 7 C s 45 4.607043 2 C py
73 3.566025 3 C px 130 3.502358 5 C s
Vector 51 Occ=0.000000D+00 E= 8.206129D-02
MO Center= 9.3D-01, 3.0D-01, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.204474 2 C s 131 7.765454 5 C px
74 3.772240 3 C py 72 3.430020 3 C s
246 -3.348561 9 C s 188 -2.830025 7 C s
73 2.677095 3 C px 45 2.563967 2 C py
159 -2.517609 6 C s 364 -2.264896 18 H s
Vector 52 Occ=0.000000D+00 E= 9.669432D-02
MO Center= 6.4D-01, -9.8D-02, 5.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.186685 8 C s 159 -13.590724 6 C s
131 13.263259 5 C px 130 12.176073 5 C s
43 12.113217 2 C s 188 -9.648911 7 C s
275 -9.074246 10 C s 73 6.372952 3 C px
246 -6.353035 9 C s 218 -5.822657 8 C px
Vector 53 Occ=0.000000D+00 E= 9.730091D-02
MO Center= 1.3D+00, -6.4D-01, 7.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.799315 5 C px 43 10.534587 2 C s
72 9.618619 3 C s 246 -8.265362 9 C s
130 7.453205 5 C s 364 -6.716909 18 H s
73 6.067654 3 C px 277 -5.150611 10 C py
74 4.855432 3 C py 161 4.344304 6 C py
Vector 54 Occ=0.000000D+00 E= 1.005823D-01
MO Center= -1.1D+00, -4.6D-01, 4.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.646292 8 C s 130 8.153203 5 C s
275 -7.385925 10 C s 248 -5.616820 9 C py
218 -5.091389 8 C px 159 -4.943294 6 C s
276 -4.103076 10 C px 160 -3.735781 6 C px
354 -3.590548 17 H s 44 -2.999496 2 C px
Vector 55 Occ=0.000000D+00 E= 1.047367D-01
MO Center= 1.2D+00, 4.5D-01, -8.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.722750 6 C s 73 6.226163 3 C px
43 5.308306 2 C s 188 -5.314035 7 C s
344 5.164414 16 H s 218 -4.222425 8 C px
45 3.909022 2 C py 275 -3.120650 10 C s
304 2.816436 12 H s 277 -2.628184 10 C py
Vector 56 Occ=0.000000D+00 E= 1.099366D-01
MO Center= 1.6D+00, 8.8D-01, -8.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.456756 15 H s 188 -5.655439 7 C s
277 -5.360207 10 C py 190 -5.226560 7 C py
218 -4.442422 8 C px 247 4.273920 9 C px
364 -4.247752 18 H s 72 3.529422 3 C s
130 3.292525 5 C s 344 3.275136 16 H s
Vector 57 Occ=0.000000D+00 E= 1.138845D-01
MO Center= 1.4D+00, 1.2D-02, -1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.332624 5 C s 72 13.954170 3 C s
188 -11.564809 7 C s 246 -10.223901 9 C s
131 9.304211 5 C px 218 -8.483775 8 C px
159 -7.003539 6 C s 344 6.497157 16 H s
277 -6.322697 10 C py 161 6.113421 6 C py
Vector 58 Occ=0.000000D+00 E= 1.153496D-01
MO Center= 1.8D+00, 8.9D-02, 6.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 8.034686 7 C py 354 7.512110 17 H s
130 7.018764 5 C s 217 6.782653 8 C s
334 -6.517907 15 H s 43 -5.848334 2 C s
248 5.340199 9 C py 247 -5.247365 9 C px
74 -5.114928 3 C py 132 4.864913 5 C py
Vector 59 Occ=0.000000D+00 E= 1.194428D-01
MO Center= 7.9D-01, -1.2D-01, -6.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.244374 7 C s 364 9.986485 18 H s
219 -9.855098 8 C py 246 -9.095959 9 C s
277 8.643046 10 C py 275 -7.898685 10 C s
248 -7.684728 9 C py 217 6.583817 8 C s
73 -5.868073 3 C px 324 -5.515571 14 H s
Vector 60 Occ=0.000000D+00 E= 1.249250D-01
MO Center= 1.3D+00, -1.2D-02, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.445669 9 C s 130 -15.116742 5 C s
217 -14.000030 8 C s 248 10.589996 9 C py
275 10.263117 10 C s 72 -9.178692 3 C s
131 -8.370315 5 C px 161 -8.062694 6 C py
219 7.913414 8 C py 43 6.642923 2 C s
Vector 61 Occ=0.000000D+00 E= 1.290653D-01
MO Center= 6.7D-01, -6.8D-02, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.445879 8 C s 130 19.312374 5 C s
43 -15.339176 2 C s 188 -15.144317 7 C s
218 -12.842971 8 C px 159 -11.673013 6 C s
190 11.035782 7 C py 275 -8.753515 10 C s
73 -7.821697 3 C px 364 -7.168832 18 H s
Vector 62 Occ=0.000000D+00 E= 1.310779D-01
MO Center= 6.2D-01, 1.0D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.805480 9 C s 130 -7.975394 5 C s
219 7.900669 8 C py 43 7.219466 2 C s
188 -7.104665 7 C s 275 6.980695 10 C s
248 6.097220 9 C py 72 -5.817668 3 C s
217 -5.510208 8 C s 189 -4.749962 7 C px
Vector 63 Occ=0.000000D+00 E= 1.361456D-01
MO Center= -8.5D-02, -1.0D+00, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.306109 9 C s 161 -7.973740 6 C py
304 -7.584633 12 H s 72 -6.789419 3 C s
248 6.178299 9 C py 131 -5.404550 5 C px
190 5.178353 7 C py 189 -5.069914 7 C px
314 4.944222 13 H s 130 -4.686907 5 C s
Vector 64 Occ=0.000000D+00 E= 1.413220D-01
MO Center= 1.4D-01, 3.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.145121 8 C s 159 -9.770689 6 C s
275 -9.342669 10 C s 43 -7.789169 2 C s
72 -7.521496 3 C s 188 -7.428092 7 C s
190 7.329188 7 C py 161 -7.176600 6 C py
189 -7.058752 7 C px 130 6.971859 5 C s
Vector 65 Occ=0.000000D+00 E= 1.486691D-01
MO Center= 1.8D-01, 7.0D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.543049 2 C s 217 -18.628650 8 C s
246 -13.731976 9 C s 131 11.611476 5 C px
74 11.271205 3 C py 161 11.113311 6 C py
73 10.683086 3 C px 190 -8.872166 7 C py
189 8.164738 7 C px 72 7.704728 3 C s
Vector 66 Occ=0.000000D+00 E= 1.525372D-01
MO Center= 3.3D-01, 5.0D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.454290 2 C s 74 9.652267 3 C py
131 9.230341 5 C px 73 8.987209 3 C px
246 -8.908886 9 C s 161 8.280281 6 C py
45 6.900302 2 C py 190 -6.879956 7 C py
324 -5.611899 14 H s 304 5.349956 12 H s
Vector 67 Occ=0.000000D+00 E= 1.594788D-01
MO Center= 3.4D-01, 3.8D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.124391 8 C s 275 -7.479312 10 C s
43 6.705565 2 C s 159 -5.748524 6 C s
246 -4.593351 9 C s 75 -4.254142 3 C pz
133 3.838366 5 C pz 248 -3.561521 9 C py
278 -3.292353 10 C pz 46 2.654397 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.643674D-01
MO Center= 1.6D-01, -4.5D-01, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.568872 8 C s 188 -7.721245 7 C s
219 5.544485 8 C py 277 5.470189 10 C py
248 -5.411880 9 C py 159 -4.892942 6 C s
130 4.707826 5 C s 275 -4.702589 10 C s
44 4.406888 2 C px 131 4.034862 5 C px
Vector 69 Occ=0.000000D+00 E= 1.675264D-01
MO Center= 1.9D-01, -3.6D-01, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.250276 8 C s 246 -20.371071 9 C s
275 -19.625109 10 C s 43 18.772854 2 C s
159 -13.918474 6 C s 219 -9.986080 8 C py
248 -8.893975 9 C py 74 8.756874 3 C py
188 8.190279 7 C s 247 -7.862426 9 C px
Vector 70 Occ=0.000000D+00 E= 1.688531D-01
MO Center= 1.6D+00, 7.7D-01, -1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.410648 2 C s 217 -13.948282 8 C s
188 12.287638 7 C s 246 -11.073860 9 C s
189 9.849282 7 C px 131 9.097821 5 C px
73 8.164715 3 C px 219 -8.106605 8 C py
334 -7.693071 15 H s 130 -7.523041 5 C s
Vector 71 Occ=0.000000D+00 E= 1.780713D-01
MO Center= -7.3D-01, -4.2D-01, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.549929 2 C s 159 -13.576629 6 C s
131 11.964556 5 C px 217 11.694082 8 C s
74 10.022463 3 C py 188 -8.923230 7 C s
73 8.098365 3 C px 275 -6.884015 10 C s
45 4.579706 2 C py 161 4.276908 6 C py
Vector 72 Occ=0.000000D+00 E= 1.850697D-01
MO Center= 5.6D-02, 4.9D-01, -9.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 49.318503 7 C s 130 -41.440404 5 C s
72 -30.048043 3 C s 43 29.133029 2 C s
74 15.270650 3 C py 248 -14.430690 9 C py
132 -13.985115 5 C py 219 -13.964142 8 C py
276 -12.062498 10 C px 247 -11.479611 9 C px
Vector 73 Occ=0.000000D+00 E= 1.871600D-01
MO Center= 7.9D-01, -1.4D+00, -4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.473898 9 C s 364 17.811883 18 H s
72 -15.846375 3 C s 217 15.632273 8 C s
131 -14.669078 5 C px 277 12.463046 10 C py
189 -12.198182 7 C px 219 11.231552 8 C py
276 -10.293126 10 C px 218 -9.056865 8 C px
Vector 74 Occ=0.000000D+00 E= 2.011710D-01
MO Center= 5.8D-01, -1.9D-02, 6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 29.610820 9 C s 217 -23.166715 8 C s
275 20.246944 10 C s 219 18.706766 8 C py
43 18.145464 2 C s 130 -17.841503 5 C s
188 -14.791102 7 C s 248 14.169986 9 C py
74 10.699840 3 C py 189 -9.337578 7 C px
Vector 75 Occ=0.000000D+00 E= 2.105935D-01
MO Center= 8.1D-01, 1.5D-02, -4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -60.631000 9 C s 130 59.574183 5 C s
217 47.795254 8 C s 72 39.349273 3 C s
131 33.539676 5 C px 275 -30.750018 10 C s
159 -21.976555 6 C s 219 -21.247785 8 C py
161 19.205438 6 C py 248 -17.094653 9 C py
Vector 76 Occ=0.000000D+00 E= 2.123856D-01
MO Center= 3.9D-01, 1.1D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.948506 8 C s 275 -22.965282 10 C s
159 -15.489193 6 C s 72 -14.181426 3 C s
248 -10.453346 9 C py 247 -9.625249 9 C px
43 7.444205 2 C s 161 -7.342914 6 C py
160 -7.103658 6 C px 219 -6.788345 8 C py
Vector 77 Occ=0.000000D+00 E= 2.187034D-01
MO Center= 4.9D-01, -5.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.035976 5 C s 72 15.134141 3 C s
131 14.666274 5 C px 246 -11.532306 9 C s
189 7.134322 7 C px 247 6.427211 9 C px
161 6.214841 6 C py 132 5.933163 5 C py
354 -4.956870 17 H s 188 -4.854532 7 C s
Vector 78 Occ=0.000000D+00 E= 2.200213D-01
MO Center= -8.1D-01, -3.1D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.476585 8 C s 159 -23.855361 6 C s
43 18.798545 2 C s 275 -17.326324 10 C s
188 -16.641585 7 C s 131 12.216237 5 C px
189 -10.460886 7 C px 190 10.391274 7 C py
218 -9.905674 8 C px 160 -9.799871 6 C px
Vector 79 Occ=0.000000D+00 E= 2.267525D-01
MO Center= -1.1D-01, -3.1D-01, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.039270 2 C s 188 -44.976926 7 C s
131 42.606881 5 C px 159 -41.810699 6 C s
74 26.400533 3 C py 217 23.991200 8 C s
73 21.276700 3 C px 219 17.998246 8 C py
130 15.843626 5 C s 247 14.502453 9 C px
Vector 80 Occ=0.000000D+00 E= 2.374917D-01
MO Center= -5.8D-01, 1.9D-01, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 27.153207 9 C s 43 22.636702 2 C s
72 -20.737001 3 C s 130 -20.482455 5 C s
189 -16.894033 7 C px 74 15.221804 3 C py
217 15.165510 8 C s 219 14.675059 8 C py
159 -14.313573 6 C s 73 11.905058 3 C px
Vector 81 Occ=0.000000D+00 E= 2.603234D-01
MO Center= -5.4D-01, -2.8D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.396335 7 C s 72 -12.771668 3 C s
130 -12.673349 5 C s 217 7.436144 8 C s
276 -7.213561 10 C px 43 6.921047 2 C s
247 -5.197849 9 C px 161 -5.164886 6 C py
131 -4.904848 5 C px 132 -4.705504 5 C py
Vector 82 Occ=0.000000D+00 E= 2.636896D-01
MO Center= 9.9D-02, 1.2D-02, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.257630 8 C s 190 15.837793 7 C py
188 -14.012373 7 C s 159 -12.635351 6 C s
130 11.564260 5 C s 132 10.563871 5 C py
275 -9.746385 10 C s 74 -7.954862 3 C py
160 -7.662028 6 C px 218 -7.483001 8 C px
Vector 83 Occ=0.000000D+00 E= 2.642551D-01
MO Center= 1.5D+00, -2.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 60.220797 7 C s 246 -39.136193 9 C s
219 -32.901188 8 C py 248 -24.037034 9 C py
275 -21.030294 10 C s 247 -19.841679 9 C px
130 -19.550335 5 C s 277 18.651155 10 C py
189 15.825452 7 C px 218 14.693145 8 C px
Vector 84 Occ=0.000000D+00 E= 2.697896D-01
MO Center= 2.7D-01, -4.5D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 57.077379 8 C s 43 -31.807983 2 C s
275 -18.320511 10 C s 276 -18.264002 10 C px
130 17.728365 5 C s 72 -16.258140 3 C s
248 -14.408707 9 C py 246 14.301412 9 C s
73 -13.937548 3 C px 189 -13.681136 7 C px
Vector 85 Occ=0.000000D+00 E= 2.789766D-01
MO Center= 8.5D-01, 5.9D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 37.764878 9 C s 72 -34.108091 3 C s
130 -23.243571 5 C s 161 -22.107198 6 C py
131 -21.127359 5 C px 189 -19.926461 7 C px
217 19.529854 8 C s 219 13.467898 8 C py
73 -12.768627 3 C px 276 -12.586891 10 C px
Vector 86 Occ=0.000000D+00 E= 2.820925D-01
MO Center= -7.7D-01, 1.4D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.071242 8 C s 72 -27.472816 3 C s
188 21.869259 7 C s 43 -20.159263 2 C s
73 -20.225112 3 C px 131 -17.611773 5 C px
160 -17.013772 6 C px 74 -16.822765 3 C py
247 -16.628152 9 C px 276 -16.642201 10 C px
Vector 87 Occ=0.000000D+00 E= 2.928441D-01
MO Center= 7.9D-01, 3.5D-01, 9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.526260 2 C s 188 -17.261200 7 C s
159 -17.156927 6 C s 247 12.494954 9 C px
73 11.356983 3 C px 72 10.665501 3 C s
131 10.260339 5 C px 218 -10.122735 8 C px
190 9.303217 7 C py 74 8.979998 3 C py
Vector 88 Occ=0.000000D+00 E= 3.009016D-01
MO Center= -1.1D+00, 5.2D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -20.899576 8 C s 43 19.839510 2 C s
73 13.908835 3 C px 74 13.700148 3 C py
190 -13.630477 7 C py 246 -13.499422 9 C s
72 13.222591 3 C s 161 12.076275 6 C py
131 11.988803 5 C px 276 8.245627 10 C px
Vector 89 Occ=0.000000D+00 E= 3.068813D-01
MO Center= -7.4D-01, -3.2D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.888702 8 C s 275 -16.611538 10 C s
218 -11.056277 8 C px 248 -10.006799 9 C py
276 -9.541490 10 C px 130 8.571753 5 C s
73 -8.478228 3 C px 159 -8.103452 6 C s
160 -7.967087 6 C px 219 -7.813827 8 C py
Vector 90 Occ=0.000000D+00 E= 3.104412D-01
MO Center= -1.6D+00, -2.6D-01, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -23.482009 9 C s 43 21.824046 2 C s
131 20.489755 5 C px 74 19.110136 3 C py
72 17.093730 3 C s 73 9.901148 3 C px
161 9.701408 6 C py 159 -9.365115 6 C s
276 8.621269 10 C px 160 8.429727 6 C px
Vector 91 Occ=0.000000D+00 E= 3.191401D-01
MO Center= 3.8D-01, 1.4D-03, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.950860 2 C s 188 19.751656 7 C s
246 -17.501940 9 C s 190 -15.367490 7 C py
248 -12.584563 9 C py 130 -12.376670 5 C s
74 9.194549 3 C py 73 8.297336 3 C px
334 7.956639 15 H s 219 -7.627875 8 C py
Vector 92 Occ=0.000000D+00 E= 3.290553D-01
MO Center= -3.9D-02, 2.8D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.327759 5 C s 246 -18.637105 9 C s
72 15.535595 3 C s 74 -12.487583 3 C py
217 12.387231 8 C s 43 -11.478558 2 C s
219 -10.328944 8 C py 189 10.000770 7 C px
218 -9.880773 8 C px 275 -9.255352 10 C s
Vector 93 Occ=0.000000D+00 E= 3.384030D-01
MO Center= 1.9D-01, 4.3D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.285786 8 C s 248 -23.699192 9 C py
188 21.298530 7 C s 275 -18.554319 10 C s
72 -17.964083 3 C s 276 -17.833636 10 C px
132 -14.737358 5 C py 277 13.296061 10 C py
160 -12.952961 6 C px 74 12.337150 3 C py
Vector 94 Occ=0.000000D+00 E= 3.421693D-01
MO Center= 9.9D-02, 5.1D-02, 2.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.756604 8 C s 246 16.726221 9 C s
72 -15.795811 3 C s 218 -14.028041 8 C px
159 -13.899092 6 C s 161 -13.073711 6 C py
190 12.956769 7 C py 276 -11.342330 10 C px
277 -10.855203 10 C py 189 -10.164192 7 C px
Vector 95 Occ=0.000000D+00 E= 3.515836D-01
MO Center= -3.8D-02, -4.7D-02, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.852080 2 C s 74 22.239259 3 C py
217 -21.853597 8 C s 130 -20.568508 5 C s
73 18.650009 3 C px 161 11.203793 6 C py
276 9.673238 10 C px 132 -8.800153 5 C py
190 -8.049839 7 C py 248 7.303399 9 C py
Vector 96 Occ=0.000000D+00 E= 3.613030D-01
MO Center= -5.6D-01, -3.7D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.759606 8 C s 72 -29.231241 3 C s
276 -17.468863 10 C px 160 -16.368026 6 C px
275 -15.109087 10 C s 246 13.390523 9 C s
161 -12.669167 6 C py 73 -12.291310 3 C px
190 11.379800 7 C py 248 -10.061798 9 C py
Vector 97 Occ=0.000000D+00 E= 3.739915D-01
MO Center= -3.7D-01, -4.0D-01, 7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.384294 2 C s 246 7.234950 9 C s
190 5.534918 7 C py 74 5.473757 3 C py
159 -5.368114 6 C s 219 5.339157 8 C py
188 -4.840579 7 C s 213 4.261237 8 C s
68 4.164748 3 C s 131 4.099890 5 C px
Vector 98 Occ=0.000000D+00 E= 3.844431D-01
MO Center= -1.3D+00, 2.2D-01, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.395259 8 C s 159 -17.275867 6 C s
73 13.288318 3 C px 131 12.819332 5 C px
43 12.221941 2 C s 275 -11.911069 10 C s
74 11.685196 3 C py 246 -10.989273 9 C s
14 9.225823 1 O s 130 9.160544 5 C s
Vector 99 Occ=0.000000D+00 E= 3.973619D-01
MO Center= -2.2D+00, -1.2D+00, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.624433 2 C s 74 17.110899 3 C py
130 -17.179238 5 C s 73 14.691837 3 C px
131 13.223526 5 C px 14 -11.264483 1 O s
159 -10.759767 6 C s 304 -8.718151 12 H s
364 7.630068 18 H s 188 6.335843 7 C s
Vector 100 Occ=0.000000D+00 E= 4.104739D-01
MO Center= 1.5D+00, 3.5D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 28.018919 5 C px 130 27.544739 5 C s
246 -27.099956 9 C s 72 21.528141 3 C s
217 18.738330 8 C s 161 14.866796 6 C py
159 -13.910413 6 C s 275 -11.831188 10 C s
248 -10.118888 9 C py 188 -10.000231 7 C s
Vector 101 Occ=0.000000D+00 E= 4.307679D-01
MO Center= 7.9D-01, 2.3D-01, -8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.311851 2 C s 246 -8.635491 9 C s
271 6.570255 10 C s 131 6.324672 5 C px
132 5.848583 5 C py 155 -5.585074 6 C s
276 4.717218 10 C px 184 -4.488651 7 C s
44 4.448701 2 C px 101 3.918111 4 O s
Vector 102 Occ=0.000000D+00 E= 4.383291D-01
MO Center= 1.8D+00, 4.1D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.626100 2 C s 217 -11.429097 8 C s
276 9.871342 10 C px 72 9.683202 3 C s
73 7.309822 3 C px 74 7.231749 3 C py
131 6.907683 5 C px 160 6.744323 6 C px
188 -6.594512 7 C s 275 6.058489 10 C s
Vector 103 Occ=0.000000D+00 E= 4.449920D-01
MO Center= 1.1D+00, 4.8D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.706732 8 C s 43 10.298828 2 C s
130 -8.284317 5 C s 74 7.276047 3 C py
364 6.344564 18 H s 188 5.049724 7 C s
73 4.710611 3 C px 126 4.646773 5 C s
161 4.419114 6 C py 277 3.784785 10 C py
Vector 104 Occ=0.000000D+00 E= 4.535058D-01
MO Center= 8.1D-01, 3.6D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.957041 5 C px 14 -4.648258 1 O s
39 4.430409 2 C s 246 -3.635440 9 C s
43 3.412095 2 C s 73 -3.428761 3 C px
155 -3.254874 6 C s 132 3.209603 5 C py
217 3.030305 8 C s 101 2.651354 4 O s
Vector 105 Occ=0.000000D+00 E= 4.667847D-01
MO Center= -5.8D-01, -3.6D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.666866 7 C s 246 -10.485218 9 C s
39 -7.608606 2 C s 219 -7.113464 8 C py
43 -5.840081 2 C s 189 5.496474 7 C px
159 5.414607 6 C s 190 -5.222339 7 C py
248 -5.159349 9 C py 101 4.968074 4 O s
Vector 106 Occ=0.000000D+00 E= 4.704591D-01
MO Center= -8.2D-01, -8.1D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.138527 2 C s 217 -11.599425 8 C s
130 -10.840271 5 C s 74 9.141976 3 C py
73 7.607972 3 C px 68 7.031512 3 C s
45 6.147918 2 C py 304 5.629548 12 H s
188 5.266187 7 C s 39 -4.638427 2 C s
Vector 107 Occ=0.000000D+00 E= 4.870115D-01
MO Center= 4.7D-01, 3.5D-01, 8.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -32.139415 5 C s 43 31.030202 2 C s
72 -20.331575 3 C s 188 13.279097 7 C s
74 12.170858 3 C py 246 11.729332 9 C s
277 8.432750 10 C py 189 -7.586386 7 C px
364 7.308102 18 H s 68 7.224910 3 C s
Vector 108 Occ=0.000000D+00 E= 4.936926D-01
MO Center= 8.2D-01, -3.1D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.929594 9 C s 131 -9.730607 5 C px
271 8.394079 10 C s 130 -8.125243 5 C s
217 -8.137973 8 C s 242 -7.619240 9 C s
218 -6.049025 8 C px 72 -5.670583 3 C s
364 5.682687 18 H s 43 -5.370502 2 C s
Vector 109 Occ=0.000000D+00 E= 4.986383D-01
MO Center= 9.2D-01, 4.6D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.492085 7 C s 217 13.556909 8 C s
275 -10.545953 10 C s 131 -9.820283 5 C px
72 -9.506278 3 C s 155 8.751061 6 C s
276 -7.158904 10 C px 132 -7.104323 5 C py
248 -6.741627 9 C py 130 -6.419384 5 C s
Vector 110 Occ=0.000000D+00 E= 5.096171D-01
MO Center= 4.9D-01, 1.6D-02, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.353891 8 C s 43 -11.315161 2 C s
74 -11.076183 3 C py 275 -10.400603 10 C s
130 9.400949 5 C s 188 -8.648826 7 C s
68 -8.092404 3 C s 160 -7.286133 6 C px
39 7.241198 2 C s 73 -7.092687 3 C px
Vector 111 Occ=0.000000D+00 E= 5.156190D-01
MO Center= 1.1D+00, 2.0D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.210217 7 C s 130 -14.864218 5 C s
43 14.700645 2 C s 72 -9.534545 3 C s
248 -7.803751 9 C py 277 6.492058 10 C py
219 -5.843722 8 C py 74 5.727047 3 C py
213 5.425998 8 C s 184 -4.722232 7 C s
Vector 112 Occ=0.000000D+00 E= 5.166395D-01
MO Center= 1.7D+00, -6.1D-02, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.444712 7 C s 130 7.226620 5 C s
72 5.847900 3 C s 43 -5.081721 2 C s
277 -4.010898 10 C py 248 3.294938 9 C py
39 -3.133198 2 C s 364 -2.760706 18 H s
131 2.430082 5 C px 275 2.409231 10 C s
Vector 113 Occ=0.000000D+00 E= 5.216591D-01
MO Center= 3.8D-01, 2.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.618007 8 C s 72 -7.720373 3 C s
246 6.292861 9 C s 68 -5.614813 3 C s
275 -5.459111 10 C s 161 -5.381586 6 C py
190 5.381476 7 C py 39 5.148637 2 C s
248 -5.163214 9 C py 189 -4.115328 7 C px
Vector 114 Occ=0.000000D+00 E= 5.399819D-01
MO Center= 4.4D-01, 2.0D-01, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.790628 9 C s 72 -5.586423 3 C s
131 -4.637324 5 C px 217 4.384446 8 C s
73 -3.891130 3 C px 68 -3.736439 3 C s
161 -3.607281 6 C py 189 -3.544932 7 C px
276 -3.277761 10 C px 130 -3.200768 5 C s
Vector 115 Occ=0.000000D+00 E= 5.517490D-01
MO Center= -8.6D-01, -9.5D-01, -2.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.077087 2 C s 131 13.303296 5 C px
74 11.352938 3 C py 246 -10.674527 9 C s
73 9.880000 3 C px 39 8.686169 2 C s
72 8.289411 3 C s 159 -7.780457 6 C s
276 4.956505 10 C px 161 4.798469 6 C py
Vector 116 Occ=0.000000D+00 E= 5.621631D-01
MO Center= 7.5D-01, 3.2D-01, 3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.256907 7 C s 304 3.518197 12 H s
72 -3.103747 3 C s 75 -2.877343 3 C pz
130 -2.720634 5 C s 74 2.464689 3 C py
46 2.358323 2 C pz 39 -2.278205 2 C s
43 2.271359 2 C s 68 2.275232 3 C s
Vector 117 Occ=0.000000D+00 E= 5.723628D-01
MO Center= -9.3D-01, -6.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.143271 8 C s 39 -12.221580 2 C s
246 10.817237 9 C s 72 -9.326719 3 C s
159 -8.272676 6 C s 188 -7.158806 7 C s
190 6.849754 7 C py 189 -6.716334 7 C px
126 -6.102914 5 C s 161 -6.107661 6 C py
Vector 118 Occ=0.000000D+00 E= 5.823600D-01
MO Center= -9.3D-01, -7.3D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.548254 3 C s 246 -12.697599 9 C s
217 -9.712796 8 C s 130 9.182390 5 C s
68 -8.015190 3 C s 161 7.577365 6 C py
155 7.027045 6 C s 184 -6.679090 7 C s
189 6.316615 7 C px 190 -5.138150 7 C py
Vector 119 Occ=0.000000D+00 E= 5.901682D-01
MO Center= 3.5D-01, 2.6D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.502202 2 C s 74 6.761273 3 C py
159 -6.238354 6 C s 130 -4.552219 5 C s
73 4.315661 3 C px 217 3.600360 8 C s
39 3.565976 2 C s 189 -3.428510 7 C px
68 -3.076912 3 C s 72 -3.091115 3 C s
Vector 120 Occ=0.000000D+00 E= 5.970783D-01
MO Center= 5.7D-01, -1.9D-01, 9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.370849 2 C s 217 -17.935533 8 C s
74 11.928199 3 C py 73 11.566127 3 C px
39 10.703034 2 C s 130 -9.097603 5 C s
131 7.936482 5 C px 184 -7.662861 7 C s
213 7.520128 8 C s 276 6.868953 10 C px
Vector 121 Occ=0.000000D+00 E= 6.039906D-01
MO Center= 1.8D-01, -1.4D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.404591 9 C s 43 -11.969849 2 C s
72 -10.547537 3 C s 73 -9.493845 3 C px
74 -9.187532 3 C py 242 -8.098568 9 C s
68 7.510650 3 C s 161 -7.010540 6 C py
131 -6.848096 5 C px 213 6.056213 8 C s
Vector 122 Occ=0.000000D+00 E= 6.104031D-01
MO Center= 1.4D+00, 3.0D-01, -3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.913143 8 C s 213 -10.996258 8 C s
242 8.511704 9 C s 184 7.755730 7 C s
159 -6.957504 6 C s 72 -6.754478 3 C s
275 -6.758894 10 C s 276 -6.283919 10 C px
271 -5.700923 10 C s 189 -5.373684 7 C px
Vector 123 Occ=0.000000D+00 E= 6.204864D-01
MO Center= 1.2D+00, 2.5D-01, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.065975 8 C s 130 22.076408 5 C s
131 16.875534 5 C px 246 -14.578429 9 C s
275 -14.449312 10 C s 159 -13.767319 6 C s
248 -10.643411 9 C py 188 -10.441564 7 C s
242 9.551776 9 C s 68 8.993605 3 C s
Vector 124 Occ=0.000000D+00 E= 6.240664D-01
MO Center= 6.0D-01, -1.1D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 22.702717 9 C s 188 -18.505796 7 C s
219 15.191050 8 C py 189 -12.215807 7 C px
217 9.063094 8 C s 247 8.939578 9 C px
72 -8.479164 3 C s 159 -8.154765 6 C s
276 -6.438852 10 C px 218 -6.321386 8 C px
Vector 125 Occ=0.000000D+00 E= 6.337265D-01
MO Center= 1.3D+00, 1.6D-01, -1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.439521 8 C s 159 -13.036841 6 C s
184 10.517510 7 C s 275 -10.518912 10 C s
188 -10.164090 7 C s 213 -8.768974 8 C s
271 8.476720 10 C s 130 7.505228 5 C s
131 6.217922 5 C px 190 5.851774 7 C py
Vector 126 Occ=0.000000D+00 E= 6.373631D-01
MO Center= 1.2D+00, 3.0D-01, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.270245 8 C s 43 22.141739 2 C s
159 -19.576407 6 C s 131 14.469184 5 C px
275 -12.819547 10 C s 246 -11.986574 9 C s
213 -11.889739 8 C s 74 10.211626 3 C py
73 10.117327 3 C px 188 -9.365113 7 C s
Vector 127 Occ=0.000000D+00 E= 6.412737D-01
MO Center= 4.9D-01, -9.5D-02, -6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.612214 7 C s 72 -18.578967 3 C s
217 14.733633 8 C s 219 -12.154588 8 C py
130 -11.701108 5 C s 248 -11.250610 9 C py
247 -11.001977 9 C px 275 -10.935785 10 C s
276 -10.190235 10 C px 271 -9.752666 10 C s
Vector 128 Occ=0.000000D+00 E= 6.504378D-01
MO Center= 8.9D-01, 3.1D-01, 6.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.941391 7 C s 131 -6.636399 5 C px
130 -5.566530 5 C s 72 -5.483386 3 C s
155 5.462933 6 C s 213 -4.061172 8 C s
43 -3.909260 2 C s 184 -3.817391 7 C s
247 -3.614773 9 C px 133 3.360205 5 C pz
Vector 129 Occ=0.000000D+00 E= 6.566954D-01
MO Center= 9.8D-01, -2.5D-01, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.472023 5 C s 217 15.545786 8 C s
188 -14.515870 7 C s 277 -11.961638 10 C py
72 11.608324 3 C s 43 -10.419619 2 C s
126 -9.502349 5 C s 218 -9.538860 8 C px
159 -9.438210 6 C s 213 -8.878729 8 C s
Vector 130 Occ=0.000000D+00 E= 6.712235D-01
MO Center= 1.7D+00, 3.6D-01, -1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.789346 8 C s 130 20.301322 5 C s
43 -12.663618 2 C s 246 -12.327042 9 C s
275 -10.982243 10 C s 218 -10.821038 8 C px
72 8.598263 3 C s 159 -8.483000 6 C s
188 -7.426903 7 C s 213 -7.098478 8 C s
Vector 131 Occ=0.000000D+00 E= 6.723331D-01
MO Center= 1.6D+00, 1.2D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 47.771494 8 C s 130 39.400686 5 C s
131 26.932311 5 C px 159 -22.714724 6 C s
188 -22.422552 7 C s 275 -21.615499 10 C s
218 -18.780147 8 C px 246 -17.976886 9 C s
190 15.787449 7 C py 72 12.331092 3 C s
Vector 132 Occ=0.000000D+00 E= 6.755569D-01
MO Center= 9.8D-01, 2.8D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 10.146270 9 C py 242 -9.752203 9 C s
184 9.415998 7 C s 246 9.360785 9 C s
188 -8.644458 7 C s 43 -8.069157 2 C s
190 7.702654 7 C py 155 6.696038 6 C s
275 6.161981 10 C s 131 -5.217866 5 C px
Vector 133 Occ=0.000000D+00 E= 6.782597D-01
MO Center= 7.1D-01, 8.4D-01, 3.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 20.600748 9 C s 161 -16.278572 6 C py
248 14.449798 9 C py 190 14.322136 7 C py
188 -13.237047 7 C s 155 -10.107815 6 C s
277 -9.785003 10 C py 132 9.690919 5 C py
275 9.458896 10 C s 219 8.740680 8 C py
Vector 134 Occ=0.000000D+00 E= 6.885126D-01
MO Center= 5.6D-01, 1.7D-01, 1.9D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.737894 9 C s 43 8.452909 2 C s
72 -7.909948 3 C s 130 -7.195554 5 C s
126 4.776913 5 C s 190 4.566855 7 C py
161 -4.508160 6 C py 189 -4.384580 7 C px
159 -4.249370 6 C s 217 3.995730 8 C s
Vector 135 Occ=0.000000D+00 E= 6.990052D-01
MO Center= -1.2D+00, -8.0D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.596028 2 C s 68 12.002687 3 C s
39 -11.403962 2 C s 72 9.760220 3 C s
271 8.801103 10 C s 217 -7.902503 8 C s
276 7.425663 10 C px 246 -7.304260 9 C s
161 5.748516 6 C py 101 -5.665899 4 O s
Vector 136 Occ=0.000000D+00 E= 7.063120D-01
MO Center= 5.2D-01, -9.6D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.648213 2 C s 74 15.296774 3 C py
131 12.910274 5 C px 73 12.769435 3 C px
126 -11.279871 5 C s 246 -9.793837 9 C s
217 -9.080751 8 C s 161 7.828216 6 C py
72 5.973706 3 C s 159 -5.668685 6 C s
Vector 137 Occ=0.000000D+00 E= 7.192026D-01
MO Center= 3.9D-01, 1.8D-01, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.305815 3 C s 126 -8.992661 5 C s
43 7.635382 2 C s 159 -4.285301 6 C s
217 4.237145 8 C s 188 -4.131546 7 C s
213 -3.090626 8 C s 246 2.738290 9 C s
73 2.690791 3 C px 219 2.651475 8 C py
Vector 138 Occ=0.000000D+00 E= 7.231889D-01
MO Center= 6.5D-01, 3.7D-01, -3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.622091 9 C s 43 -14.597425 2 C s
131 -10.071075 5 C px 72 -9.628711 3 C s
217 9.304296 8 C s 188 -7.361408 7 C s
189 -6.647177 7 C px 39 -6.424082 2 C s
276 -6.388405 10 C px 218 -5.706005 8 C px
Vector 139 Occ=0.000000D+00 E= 7.273883D-01
MO Center= -1.9D-01, 3.0D-01, 1.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.894499 2 C s 155 9.628715 6 C s
217 -9.337921 8 C s 184 -8.555870 7 C s
271 -8.166261 10 C s 68 -7.976969 3 C s
126 7.984149 5 C s 188 7.072572 7 C s
74 6.711015 3 C py 130 -6.504412 5 C s
Vector 140 Occ=0.000000D+00 E= 7.592870D-01
MO Center= 8.0D-01, 3.5D-01, 4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.859215 9 C s 72 -6.746537 3 C s
155 -4.919229 6 C s 131 -4.859327 5 C px
217 4.445576 8 C s 161 -4.167273 6 C py
74 -3.887034 3 C py 73 -3.671754 3 C px
130 -3.378439 5 C s 39 3.344706 2 C s
Vector 141 Occ=0.000000D+00 E= 7.742845D-01
MO Center= 1.7D+00, 6.2D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -14.065433 10 C s 155 -13.510481 6 C s
184 13.275611 7 C s 126 13.052660 5 C s
242 12.455317 9 C s 213 -11.866187 8 C s
217 -8.084840 8 C s 190 -6.812789 7 C py
218 6.700211 8 C px 275 5.431327 10 C s
Vector 142 Occ=0.000000D+00 E= 7.849141D-01
MO Center= 4.8D-01, -4.7D-02, -1.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.388447 5 C px 188 -6.861957 7 C s
72 6.193647 3 C s 68 -5.670549 3 C s
130 5.054215 5 C s 43 3.909649 2 C s
247 3.737752 9 C px 127 -3.611811 5 C px
272 -3.267934 10 C px 74 3.219100 3 C py
Vector 143 Occ=0.000000D+00 E= 7.919949D-01
MO Center= 1.5D+00, 3.0D-01, -1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.896321 9 C s 188 -12.608726 7 C s
219 8.380010 8 C py 215 -8.005381 8 C py
185 7.378317 7 C px 243 -6.361171 9 C px
275 5.831020 10 C s 248 5.710503 9 C py
272 -5.338557 10 C px 244 -4.937049 9 C py
Vector 144 Occ=0.000000D+00 E= 7.970613D-01
MO Center= 2.2D-01, 2.2D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.031866 2 C s 159 -5.586662 6 C s
69 5.171216 3 C px 217 4.276384 8 C s
131 4.038542 5 C px 74 3.693451 3 C py
97 3.684760 4 O s 157 3.642177 6 C py
101 3.353870 4 O s 213 -3.007735 8 C s
Vector 145 Occ=0.000000D+00 E= 8.189986D-01
MO Center= 1.0D-01, -9.8D-02, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.578103 5 C s 43 -8.611489 2 C s
72 8.366101 3 C s 39 -6.802270 2 C s
126 5.895203 5 C s 246 -5.248303 9 C s
188 -4.090555 7 C s 213 -3.891096 8 C s
74 -3.727935 3 C py 161 3.667470 6 C py
Vector 146 Occ=0.000000D+00 E= 8.511179D-01
MO Center= -2.7D-01, -5.3D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -7.078852 10 C px 128 6.455258 5 C py
217 -6.050260 8 C s 39 4.692995 2 C s
155 -4.493564 6 C s 156 4.374534 6 C px
242 3.925437 9 C s 101 -3.871582 4 O s
244 -3.233442 9 C py 70 3.013818 3 C py
Vector 147 Occ=0.000000D+00 E= 8.924212D-01
MO Center= -4.9D-01, -4.9D-01, -1.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.450877 5 C s 39 16.124197 2 C s
43 -12.987187 2 C s 217 11.940701 8 C s
68 -11.396573 3 C s 74 -8.633803 3 C py
73 -8.032330 3 C px 155 -6.724053 6 C s
246 5.689629 9 C s 131 -5.459709 5 C px
Vector 148 Occ=0.000000D+00 E= 9.068100D-01
MO Center= 4.7D-01, -2.5D-01, -3.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.000941 6 C s 128 5.744262 5 C py
217 5.013548 8 C s 68 -4.526563 3 C s
157 4.478201 6 C py 271 4.378898 10 C s
244 -3.372856 9 C py 272 -3.263075 10 C px
101 3.184127 4 O s 126 3.169230 5 C s
Vector 149 Occ=0.000000D+00 E= 9.319280D-01
MO Center= 7.0D-02, -1.6D-01, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.655558 5 C py 155 -12.609758 6 C s
271 12.167720 10 C s 126 -9.216870 5 C s
69 6.966096 3 C px 217 -6.274728 8 C s
186 -5.882437 7 C py 157 5.845094 6 C py
184 5.569306 7 C s 70 -5.511082 3 C py
Vector 150 Occ=0.000000D+00 E= 9.359713D-01
MO Center= 1.3D+00, 4.2D-01, -1.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.550997 10 C s 155 -8.058981 6 C s
128 6.769717 5 C py 242 -5.823187 9 C s
157 5.614038 6 C py 244 -4.663241 9 C py
273 4.320980 10 C py 68 -4.081105 3 C s
70 -4.011179 3 C py 126 3.797859 5 C s
Vector 151 Occ=0.000000D+00 E= 9.415040D-01
MO Center= -3.4D-01, -1.6D-01, 3.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.305113 5 C py 39 -3.494751 2 C s
155 -3.166545 6 C s 271 2.873681 10 C s
70 -2.848020 3 C py 130 2.752898 5 C s
101 2.464695 4 O s 43 -2.427648 2 C s
131 2.326880 5 C px 217 2.300350 8 C s
Vector 152 Occ=0.000000D+00 E= 9.463762D-01
MO Center= -4.6D-01, -2.6D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.556570 7 C s 72 5.150625 3 C s
127 -5.067023 5 C px 128 4.832193 5 C py
131 4.642503 5 C px 70 -4.542698 3 C py
68 -4.511063 3 C s 271 4.241343 10 C s
130 4.029622 5 C s 217 -3.921527 8 C s
Vector 153 Occ=0.000000D+00 E= 9.760863D-01
MO Center= 4.1D-01, -1.8D-01, 5.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.375633 9 C py 272 -4.393186 10 C px
246 4.197173 9 C s 242 4.133934 9 C s
156 4.079378 6 C px 188 -3.415667 7 C s
190 3.280371 7 C py 132 3.178715 5 C py
128 2.828620 5 C py 217 -2.828934 8 C s
Vector 154 Occ=0.000000D+00 E= 1.001397D+00
MO Center= 4.8D-01, 1.0D-01, 7.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.283271 2 C s 72 8.559395 3 C s
246 -8.059815 9 C s 68 -7.855445 3 C s
131 6.993341 5 C px 43 6.733722 2 C s
217 -5.679309 8 C s 271 -5.403559 10 C s
70 4.460297 3 C py 213 -4.367385 8 C s
Vector 155 Occ=0.000000D+00 E= 1.012825D+00
MO Center= 1.1D-01, -1.3D-01, 5.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.005112 3 C s 130 11.831442 5 C s
246 -11.322090 9 C s 188 -8.355661 7 C s
131 8.249501 5 C px 276 7.514726 10 C px
217 -6.670691 8 C s 68 -6.427490 3 C s
161 5.274713 6 C py 160 5.096337 6 C px
Vector 156 Occ=0.000000D+00 E= 1.019306D+00
MO Center= 7.1D-01, 1.9D-01, -8.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.999894 9 C s 68 -4.147609 3 C s
213 -4.117857 8 C s 271 -3.934418 10 C s
69 3.776188 3 C px 39 3.401875 2 C s
43 3.361551 2 C s 101 3.187776 4 O s
214 2.899034 8 C px 72 -2.834692 3 C s
Vector 157 Occ=0.000000D+00 E= 1.035402D+00
MO Center= -6.6D-02, -6.9D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.325673 2 C s 39 10.936637 2 C s
130 -10.472242 5 C s 72 -7.023569 3 C s
271 -6.411628 10 C s 213 -6.290337 8 C s
188 5.802850 7 C s 242 5.743217 9 C s
14 -5.141191 1 O s 246 4.351494 9 C s
Vector 158 Occ=0.000000D+00 E= 1.043543D+00
MO Center= 1.1D+00, 7.1D-01, 9.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.250057 3 C s 130 6.558625 5 C s
246 -5.603871 9 C s 155 5.277255 6 C s
128 -4.608483 5 C py 126 -4.281331 5 C s
70 3.849432 3 C py 184 -3.568318 7 C s
213 3.469884 8 C s 131 3.439716 5 C px
Vector 159 Occ=0.000000D+00 E= 1.049708D+00
MO Center= -5.4D-01, -3.3D-01, -7.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.883709 3 C px 10 4.474059 1 O s
127 -3.952268 5 C px 101 -3.748485 4 O s
73 -3.722325 3 C px 242 3.661148 9 C s
188 3.602301 7 C s 43 -3.319014 2 C s
131 -3.304021 5 C px 364 3.211960 18 H s
Vector 160 Occ=0.000000D+00 E= 1.059410D+00
MO Center= 2.4D-01, 1.4D-01, -7.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.182299 5 C py 271 8.683304 10 C s
39 -8.127377 2 C s 70 -7.976184 3 C py
155 -7.947915 6 C s 72 -7.289971 3 C s
130 -5.686477 5 C s 246 5.657938 9 C s
127 -5.099869 5 C px 272 -4.368774 10 C px
Vector 161 Occ=0.000000D+00 E= 1.068622D+00
MO Center= 1.6D-01, 3.0D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.757254 5 C s 68 -9.196443 3 C s
217 8.160932 8 C s 155 -7.872690 6 C s
43 -7.581056 2 C s 69 -7.528563 3 C px
127 -7.146628 5 C px 213 -5.481135 8 C s
130 4.820278 5 C s 73 -3.679765 3 C px
Vector 162 Occ=0.000000D+00 E= 1.096620D+00
MO Center= -6.7D-02, -4.1D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.979508 2 C s 155 -8.621420 6 C s
131 8.391393 5 C px 246 -6.637910 9 C s
271 6.240597 10 C s 68 5.872066 3 C s
242 -5.568508 9 C s 14 -5.339926 1 O s
72 5.258520 3 C s 128 4.754358 5 C py
Vector 163 Occ=0.000000D+00 E= 1.100453D+00
MO Center= 8.0D-01, 1.6D-01, 2.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.761456 2 C s 68 6.112356 3 C s
131 6.036596 5 C px 127 5.948415 5 C px
271 -5.521114 10 C s 74 5.213670 3 C py
73 5.024767 3 C px 69 3.834981 3 C px
159 -3.662752 6 C s 184 -3.454304 7 C s
Vector 164 Occ=0.000000D+00 E= 1.106741D+00
MO Center= 1.7D-01, -1.5D-02, -2.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.619428 5 C s 127 8.547745 5 C px
43 8.372325 2 C s 155 -7.984538 6 C s
271 -7.969899 10 C s 68 7.147322 3 C s
213 -5.562855 8 C s 273 -4.394832 10 C py
157 3.936175 6 C py 73 3.645990 3 C px
Vector 165 Occ=0.000000D+00 E= 1.117432D+00
MO Center= -6.8D-01, 4.6D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.281778 9 C s 155 -11.185002 6 C s
271 -10.842442 10 C s 213 -10.405607 8 C s
184 9.856575 7 C s 246 -9.314615 9 C s
43 9.194050 2 C s 74 8.794132 3 C py
126 7.289247 5 C s 127 6.601406 5 C px
Vector 166 Occ=0.000000D+00 E= 1.124880D+00
MO Center= -8.4D-01, -1.7D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.853449 5 C s 184 18.307323 7 C s
242 16.968330 9 C s 213 -15.815592 8 C s
155 -14.548279 6 C s 271 -11.561000 10 C s
68 -9.164329 3 C s 186 -8.736927 7 C py
217 -8.594579 8 C s 214 7.595030 8 C px
Vector 167 Occ=0.000000D+00 E= 1.135382D+00
MO Center= -1.3D+00, -3.0D-01, -1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -11.746398 10 C s 126 11.080091 5 C s
242 8.691479 9 C s 213 -7.702785 8 C s
74 6.018147 3 C py 127 5.634372 5 C px
273 -5.511209 10 C py 43 4.853660 2 C s
184 4.208166 7 C s 155 -4.103768 6 C s
Vector 168 Occ=0.000000D+00 E= 1.144368D+00
MO Center= 9.5D-03, 3.9D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.222322 8 C s 242 -16.203329 9 C s
155 15.725430 6 C s 184 -14.512020 7 C s
217 9.881332 8 C s 126 -9.403293 5 C s
214 -8.386696 8 C px 186 7.222593 7 C py
271 7.243516 10 C s 130 6.257264 5 C s
Vector 169 Occ=0.000000D+00 E= 1.148452D+00
MO Center= -5.0D-01, -6.3D-03, -7.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 23.481565 10 C s 127 -18.413803 5 C px
155 18.329000 6 C s 213 17.464928 8 C s
184 -16.566963 7 C s 242 -15.269112 9 C s
43 -14.373795 2 C s 68 -13.816006 3 C s
126 -12.758325 5 C s 273 11.017759 10 C py
Vector 170 Occ=0.000000D+00 E= 1.158940D+00
MO Center= -9.3D-01, -5.7D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.653455 2 C s 155 8.774098 6 C s
128 -6.056043 5 C py 271 -5.941557 10 C s
10 5.455976 1 O s 14 -5.051599 1 O s
74 4.843055 3 C py 131 4.387600 5 C px
184 -3.683093 7 C s 242 -3.642457 9 C s
Vector 171 Occ=0.000000D+00 E= 1.159867D+00
MO Center= -3.1D-01, -1.3D-01, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.926202 10 C s 242 -20.227027 9 C s
155 20.103230 6 C s 184 -19.764682 7 C s
213 18.136223 8 C s 130 -17.305155 5 C s
126 -15.947835 5 C s 43 12.438587 2 C s
188 11.749038 7 C s 273 10.076193 10 C py
Vector 172 Occ=0.000000D+00 E= 1.174505D+00
MO Center= 4.1D-01, -3.8D-01, 5.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.084005 5 C s 155 -11.971025 6 C s
242 10.994691 9 C s 271 -9.127214 10 C s
217 6.583352 8 C s 184 6.040594 7 C s
157 5.061363 6 C py 243 -5.016578 9 C px
273 -4.792110 10 C py 127 4.507755 5 C px
Vector 173 Occ=0.000000D+00 E= 1.183473D+00
MO Center= -1.5D-01, -1.2D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.715884 7 C s 271 -16.663374 10 C s
126 13.812819 5 C s 213 -10.585720 8 C s
43 -10.264700 2 C s 188 -8.037932 7 C s
273 -6.505541 10 C py 186 -6.402012 7 C py
275 6.182384 10 C s 156 -5.560364 6 C px
Vector 174 Occ=0.000000D+00 E= 1.202116D+00
MO Center= -5.3D-01, -3.4D-01, 5.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.683128 6 C s 242 -18.294083 9 C s
184 -17.962567 7 C s 213 15.620500 8 C s
271 14.820151 10 C s 127 -10.681982 5 C px
126 -9.171798 5 C s 68 -8.934780 3 C s
130 -8.844078 5 C s 214 -7.240479 8 C px
Vector 175 Occ=0.000000D+00 E= 1.212369D+00
MO Center= -9.4D-01, -5.2D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.668183 2 C s 39 9.165135 2 C s
126 -5.314291 5 C s 74 5.135523 3 C py
155 5.124560 6 C s 70 5.045316 3 C py
184 4.964492 7 C s 213 4.804968 8 C s
217 -4.460095 8 C s 41 4.264402 2 C py
Vector 176 Occ=0.000000D+00 E= 1.222618D+00
MO Center= 1.4D-01, -3.1D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.205975 8 C s 126 9.658606 5 C s
155 6.417167 6 C s 217 -5.883405 8 C s
185 4.893072 7 C px 43 4.290397 2 C s
276 3.844025 10 C px 242 -3.568304 9 C s
272 3.127683 10 C px 246 3.069726 9 C s
Vector 177 Occ=0.000000D+00 E= 1.228643D+00
MO Center= 1.1D-01, -9.3D-03, -7.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.209447 8 C s 184 -8.278252 7 C s
242 -8.304942 9 C s 72 -7.993816 3 C s
271 7.796187 10 C s 275 -6.466779 10 C s
39 5.948613 2 C s 243 5.709407 9 C px
156 5.150461 6 C px 157 4.951781 6 C py
Vector 178 Occ=0.000000D+00 E= 1.237334D+00
MO Center= 9.2D-01, 2.9D-01, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.039722 8 C s 126 -9.191884 5 C s
242 -7.093692 9 C s 184 -6.972705 7 C s
43 5.515846 2 C s 214 -4.911867 8 C px
244 -4.627522 9 C py 186 4.129280 7 C py
131 3.845420 5 C px 39 -3.484776 2 C s
Vector 179 Occ=0.000000D+00 E= 1.263369D+00
MO Center= -6.1D-01, -2.1D-01, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.448147 2 C s 126 13.308047 5 C s
130 -9.404691 5 C s 68 -8.822597 3 C s
74 8.580413 3 C py 184 -8.208267 7 C s
73 6.721639 3 C px 69 -6.615164 3 C px
127 -6.280380 5 C px 272 6.213010 10 C px
Vector 180 Occ=0.000000D+00 E= 1.274481D+00
MO Center= 9.2D-01, 2.3D-01, 2.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.730441 8 C s 242 -11.139332 9 C s
246 10.678785 9 C s 68 8.285187 3 C s
72 -8.095848 3 C s 215 -7.450431 8 C py
188 -7.300678 7 C s 189 -6.240197 7 C px
39 -5.680997 2 C s 126 -5.595654 5 C s
Vector 181 Occ=0.000000D+00 E= 1.287399D+00
MO Center= -4.5D-02, 4.3D-02, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.991245 2 C s 130 -10.737889 5 C s
217 -10.481190 8 C s 68 -9.100761 3 C s
127 -8.618096 5 C px 74 7.339003 3 C py
271 6.884623 10 C s 73 6.334376 3 C px
155 6.283759 6 C s 97 3.946388 4 O s
Vector 182 Occ=0.000000D+00 E= 1.287904D+00
MO Center= -4.3D-01, -3.3D-02, 9.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.373966 4 O s 126 9.216941 5 C s
68 8.565813 3 C s 271 -8.245192 10 C s
70 7.532397 3 C py 217 -6.896065 8 C s
128 -5.671151 5 C py 213 5.306392 8 C s
39 5.118609 2 C s 101 -4.742614 4 O s
Vector 183 Occ=0.000000D+00 E= 1.305144D+00
MO Center= 2.7D-01, 1.7D-01, 1.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.186228 10 C s 43 8.713296 2 C s
68 -5.947580 3 C s 273 5.254044 10 C py
127 -5.091177 5 C px 184 4.952632 7 C s
130 -4.723297 5 C s 272 -4.479364 10 C px
126 -4.296960 5 C s 128 4.222499 5 C py
Vector 184 Occ=0.000000D+00 E= 1.312852D+00
MO Center= 7.2D-01, -1.8D-01, -5.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.524035 8 C s 68 -9.554563 3 C s
271 6.302827 10 C s 39 6.238313 2 C s
213 -6.053011 8 C s 97 -5.760349 4 O s
127 -4.958690 5 C px 275 -4.763257 10 C s
69 -4.460879 3 C px 72 -3.922825 3 C s
Vector 185 Occ=0.000000D+00 E= 1.320884D+00
MO Center= 5.1D-01, 2.7D-02, -4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.432064 8 C s 155 7.404021 6 C s
126 -6.961326 5 C s 271 6.309018 10 C s
68 -4.949159 3 C s 242 -4.727520 9 C s
127 -4.567967 5 C px 159 -4.273881 6 C s
275 -3.866467 10 C s 72 -3.103369 3 C s
Vector 186 Occ=0.000000D+00 E= 1.339112D+00
MO Center= 1.5D+00, 1.1D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.122691 5 C s 131 9.268693 5 C px
242 8.153153 9 C s 184 -7.870425 7 C s
72 7.652159 3 C s 217 6.844578 8 C s
126 -6.775163 5 C s 246 -6.582760 9 C s
188 -5.996728 7 C s 159 -5.943206 6 C s
Vector 187 Occ=0.000000D+00 E= 1.345851D+00
MO Center= 1.1D+00, 8.0D-01, -6.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.497596 6 C s 72 -11.592131 3 C s
184 -11.400327 7 C s 246 10.031466 9 C s
131 -9.551593 5 C px 217 8.871863 8 C s
156 8.453683 6 C px 185 8.328427 7 C px
43 -7.516978 2 C s 161 -6.957220 6 C py
Vector 188 Occ=0.000000D+00 E= 1.351862D+00
MO Center= 1.2D+00, 3.1D-01, -4.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.212790 9 C s 246 -7.789198 9 C s
215 7.664444 8 C py 184 -7.461506 7 C s
244 6.522148 9 C py 213 -5.839525 8 C s
188 5.807607 7 C s 219 -5.312019 8 C py
39 -4.459629 2 C s 43 -4.123294 2 C s
Vector 189 Occ=0.000000D+00 E= 1.359335D+00
MO Center= 3.0D-01, -1.4D-01, 8.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.702839 8 C s 43 -7.969978 2 C s
72 -7.005871 3 C s 246 6.369621 9 C s
242 -6.303022 9 C s 74 -5.675002 3 C py
39 -5.641516 2 C s 126 5.350246 5 C s
73 -5.294523 3 C px 155 -5.123295 6 C s
Vector 190 Occ=0.000000D+00 E= 1.372420D+00
MO Center= 1.0D+00, -3.4D-01, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.068462 10 C s 126 -8.314714 5 C s
243 7.551487 9 C px 188 6.801655 7 C s
246 -6.689543 9 C s 248 -6.557465 9 C py
217 6.298181 8 C s 272 6.141137 10 C px
275 -5.679476 10 C s 215 5.475881 8 C py
Vector 191 Occ=0.000000D+00 E= 1.381986D+00
MO Center= 1.1D+00, 3.8D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.215335 7 C s 246 -9.071072 9 C s
126 -6.867379 5 C s 219 -6.851040 8 C py
215 6.627869 8 C py 185 -5.205501 7 C px
243 4.559568 9 C px 244 4.487918 9 C py
272 4.467852 10 C px 248 -4.092632 9 C py
Vector 192 Occ=0.000000D+00 E= 1.389089D+00
MO Center= 7.8D-01, 3.2D-01, -2.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -9.369757 10 C px 242 8.683118 9 C s
126 -7.686130 5 C s 128 7.657205 5 C py
243 -7.360555 9 C px 185 6.732864 7 C px
246 6.310066 9 C s 271 -6.094040 10 C s
215 -5.962290 8 C py 156 5.182452 6 C px
Vector 193 Occ=0.000000D+00 E= 1.394175D+00
MO Center= 6.9D-01, -1.2D-01, 4.1D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.509536 5 C s 155 -11.090817 6 C s
271 8.307775 10 C s 213 6.814913 8 C s
242 -5.781784 9 C s 184 -5.404776 7 C s
68 -4.989523 3 C s 43 -4.374510 2 C s
157 4.226246 6 C py 246 3.907395 9 C s
Vector 194 Occ=0.000000D+00 E= 1.399454D+00
MO Center= 5.0D-01, 3.9D-01, 6.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.261341 7 C s 271 -6.045096 10 C s
126 5.765311 5 C s 213 -5.686929 8 C s
217 4.659414 8 C s 43 -4.564929 2 C s
128 -4.287935 5 C py 242 -3.933730 9 C s
70 3.813356 3 C py 160 -3.695345 6 C px
Vector 195 Occ=0.000000D+00 E= 1.407254D+00
MO Center= 4.4D-01, 2.4D-01, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.241942 7 C s 213 -9.298392 8 C s
68 7.907219 3 C s 242 7.908732 9 C s
188 -7.757519 7 C s 217 6.298907 8 C s
128 -6.231580 5 C py 219 5.497029 8 C py
246 5.364087 9 C s 189 -4.930838 7 C px
Vector 196 Occ=0.000000D+00 E= 1.423511D+00
MO Center= 4.4D-01, 1.8D-01, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.925069 8 C s 128 -12.254033 5 C py
155 11.696498 6 C s 157 -8.178047 6 C py
130 -6.227951 5 C s 72 -5.917418 3 C s
188 5.361221 7 C s 126 -5.173550 5 C s
186 5.187823 7 C py 272 5.190531 10 C px
Vector 197 Occ=0.000000D+00 E= 1.428162D+00
MO Center= -8.3D-01, -5.0D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.185207 8 C s 184 -11.390792 7 C s
242 -10.137823 9 C s 155 9.741194 6 C s
68 -7.024350 3 C s 271 6.496875 10 C s
156 6.398043 6 C px 185 5.768043 7 C px
244 -5.548530 9 C py 126 -5.115367 5 C s
Vector 198 Occ=0.000000D+00 E= 1.451627D+00
MO Center= 5.7D-01, 1.2D-01, -8.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.572254 5 C s 184 16.874809 7 C s
271 -16.019918 10 C s 242 15.205727 9 C s
213 -13.533454 8 C s 155 -12.726241 6 C s
214 6.304448 8 C px 157 5.752066 6 C py
243 -5.421364 9 C px 186 -5.152356 7 C py
Vector 199 Occ=0.000000D+00 E= 1.459555D+00
MO Center= -4.0D-01, -7.7D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.043936 6 C s 128 -8.603602 5 C py
43 8.209265 2 C s 126 -7.442920 5 C s
157 -7.225200 6 C py 39 6.283399 2 C s
184 -6.279243 7 C s 131 4.129533 5 C px
215 3.951985 8 C py 156 -3.664685 6 C px
Vector 200 Occ=0.000000D+00 E= 1.482977D+00
MO Center= -6.7D-01, -5.6D-01, 2.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.634304 5 C s 271 -14.748926 10 C s
242 10.614978 9 C s 43 9.317533 2 C s
184 9.302443 7 C s 155 -9.245300 6 C s
68 -8.166758 3 C s 128 -6.914363 5 C py
217 -6.785716 8 C s 273 -6.523718 10 C py
Vector 201 Occ=0.000000D+00 E= 1.503810D+00
MO Center= -8.3D-01, -6.5D-01, 6.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.424916 5 C s 155 -10.603019 6 C s
68 -10.462559 3 C s 271 -8.171097 10 C s
39 7.532996 2 C s 127 4.811095 5 C px
273 -4.622845 10 C py 73 -4.381870 3 C px
272 3.990414 10 C px 184 3.738700 7 C s
Vector 202 Occ=0.000000D+00 E= 1.514049D+00
MO Center= -9.8D-02, -3.3D-01, 3.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.710970 10 C s 130 11.447318 5 C s
126 -10.510210 5 C s 217 9.042434 8 C s
155 7.886998 6 C s 242 -7.529116 9 C s
213 7.074393 8 C s 246 -6.465616 9 C s
72 6.338276 3 C s 131 6.299048 5 C px
Vector 203 Occ=0.000000D+00 E= 1.536372D+00
MO Center= 3.2D-01, -3.5D-01, 5.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.636296 5 C s 155 -16.681874 6 C s
130 -15.905434 5 C s 217 -15.856945 8 C s
271 -15.479605 10 C s 68 -12.680903 3 C s
131 -12.609984 5 C px 188 11.216041 7 C s
159 11.128097 6 C s 246 10.601209 9 C s
Vector 204 Occ=0.000000D+00 E= 1.537220D+00
MO Center= 2.8D+00, 4.7D-01, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.368940 8 C s 130 19.165397 5 C s
213 -19.146922 8 C s 242 18.341281 9 C s
184 15.698246 7 C s 275 -14.720978 10 C s
159 -14.159113 6 C s 131 10.907503 5 C px
218 -10.619762 8 C px 271 -10.500339 10 C s
Vector 205 Occ=0.000000D+00 E= 1.548678D+00
MO Center= -1.3D-01, -3.7D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.128875 2 C s 246 -10.784975 9 C s
131 9.118517 5 C px 39 7.592586 2 C s
184 -7.404307 7 C s 74 7.002610 3 C py
161 6.961183 6 C py 128 6.554029 5 C py
155 6.175371 6 C s 248 -6.117115 9 C py
Vector 206 Occ=0.000000D+00 E= 1.567860D+00
MO Center= 5.6D-01, 1.7D-01, -4.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.697656 6 C s 271 -14.685254 10 C s
188 14.285950 7 C s 128 -12.376077 5 C py
246 -11.331352 9 C s 184 -11.159621 7 C s
190 -10.824199 7 C py 132 -8.505731 5 C py
248 -8.301181 9 C py 39 -8.235979 2 C s
Vector 207 Occ=0.000000D+00 E= 1.584717D+00
MO Center= 2.1D-01, 9.7D-03, 8.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.536106 2 C s 130 -5.919439 5 C s
217 -4.300525 8 C s 73 3.731601 3 C px
74 2.956703 3 C py 39 -2.845344 2 C s
35 2.779657 2 C s 68 2.764208 3 C s
58 2.584514 2 C dzz 45 2.527287 2 C py
Vector 208 Occ=0.000000D+00 E= 1.606754D+00
MO Center= 1.6D-02, 3.0D-01, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.407491 2 C s 271 4.934230 10 C s
217 -4.807718 8 C s 130 -4.465240 5 C s
97 4.345482 4 O s 126 -3.752102 5 C s
70 -3.439016 3 C py 68 3.126636 3 C s
144 -2.316111 5 C dyz 127 -2.270676 5 C px
Vector 209 Occ=0.000000D+00 E= 1.618798D+00
MO Center= -2.7D-01, 2.7D-01, -3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.437867 8 C s 130 -7.391333 5 C s
43 7.132386 2 C s 126 -6.990828 5 C s
68 6.013806 3 C s 39 -4.660745 2 C s
271 4.110747 10 C s 97 3.777190 4 O s
157 -3.532865 6 C py 35 3.105581 2 C s
Vector 210 Occ=0.000000D+00 E= 1.647469D+00
MO Center= -8.6D-01, 1.9D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.457417 2 C s 126 -9.462376 5 C s
155 5.742261 6 C s 184 -4.349217 7 C s
70 4.123506 3 C py 72 3.977132 3 C s
128 -3.769534 5 C py 130 3.530958 5 C s
127 3.449540 5 C px 188 -3.365291 7 C s
Vector 211 Occ=0.000000D+00 E= 1.695271D+00
MO Center= 1.1D+00, 2.2D-01, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.177418 5 C s 130 9.571979 5 C s
43 -8.453882 2 C s 213 -6.424967 8 C s
242 6.210294 9 C s 188 -6.160240 7 C s
271 -5.916097 10 C s 68 -5.704428 3 C s
218 -5.493613 8 C px 72 5.296771 3 C s
Vector 212 Occ=0.000000D+00 E= 1.735881D+00
MO Center= 7.6D-01, -1.6D-02, -7.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.200377 2 C s 271 -5.974682 10 C s
242 5.256694 9 C s 127 4.678180 5 C px
43 3.602506 2 C s 273 -3.463733 10 C py
70 3.050441 3 C py 155 -2.485738 6 C s
126 2.472396 5 C s 219 2.476731 8 C py
Vector 213 Occ=0.000000D+00 E= 1.764462D+00
MO Center= 8.4D-01, 7.4D-02, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.339301 10 C s 39 7.110935 2 C s
127 4.621032 5 C px 242 3.212211 9 C s
188 3.193557 7 C s 246 -2.936223 9 C s
277 2.923577 10 C py 128 -2.780454 5 C py
69 2.676631 3 C px 244 2.549549 9 C py
Vector 214 Occ=0.000000D+00 E= 1.808578D+00
MO Center= -1.6D+00, -3.3D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.927682 2 C s 126 3.925237 5 C s
69 -2.725477 3 C px 130 -2.727627 5 C s
271 -2.626813 10 C s 142 -2.336948 5 C dxz
57 -1.971805 2 C dyz 39 -1.798491 2 C s
243 -1.665312 9 C px 188 1.619445 7 C s
Vector 215 Occ=0.000000D+00 E= 1.875559D+00
MO Center= 2.8D-01, 4.5D-01, -2.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.032356 2 C s 128 5.042257 5 C py
69 4.802464 3 C px 246 -3.955457 9 C s
184 3.754258 7 C s 43 3.704470 2 C s
155 -3.627805 6 C s 272 -3.545688 10 C px
127 3.394453 5 C px 141 -3.292765 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.883621D+00
MO Center= -4.4D-01, -5.1D-02, -3.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -3.561063 7 C dxy 39 3.454643 2 C s
155 -3.387677 6 C s 185 -3.156531 7 C px
228 3.057292 8 C dxy 242 2.966777 9 C s
184 2.657743 7 C s 140 -2.619529 5 C dxx
215 2.570684 8 C py 83 2.502605 3 C dxy
Vector 217 Occ=0.000000D+00 E= 1.935885D+00
MO Center= -7.6D-01, -8.8D-02, 3.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.518786 2 C s 155 -6.098949 6 C s
184 4.594533 7 C s 170 -4.256611 6 C dxy
74 3.760388 3 C py 39 3.500704 2 C s
199 -3.083706 7 C dxy 185 -2.949445 7 C px
217 -2.946207 8 C s 73 2.875517 3 C px
Vector 218 Occ=0.000000D+00 E= 1.985651D+00
MO Center= 2.4D+00, 6.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.807267 8 C s 217 6.666503 8 C s
242 -4.952192 9 C s 257 -3.852476 9 C dxy
228 -3.662542 8 C dxy 230 3.597527 8 C dyy
244 -3.416341 9 C py 275 -3.053130 10 C s
72 -2.943971 3 C s 184 -2.903574 7 C s
Vector 219 Occ=0.000000D+00 E= 2.001570D+00
MO Center= 1.5D+00, 6.1D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.245638 7 C s 43 -4.088982 2 C s
286 -3.348102 10 C dxy 155 -2.921193 6 C s
242 -2.869429 9 C s 198 2.847084 7 C dxx
215 -2.814518 8 C py 257 -2.753983 9 C dxy
228 -2.666482 8 C dxy 74 -2.540760 3 C py
Vector 220 Occ=0.000000D+00 E= 2.021377D+00
MO Center= -8.1D-01, -1.9D-01, -1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.535730 3 C s 127 4.375651 5 C px
155 -4.222724 6 C s 184 3.672876 7 C s
69 3.302821 3 C px 242 2.743091 9 C s
97 2.723245 4 O s 39 -2.592121 2 C s
213 -2.575818 8 C s 130 2.559775 5 C s
Vector 221 Occ=0.000000D+00 E= 2.042210D+00
MO Center= -8.6D-01, -3.9D-01, 3.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.323679 2 C s 271 -6.485624 10 C s
242 5.791525 9 C s 126 5.479334 5 C s
184 4.802054 7 C s 68 -4.725275 3 C s
213 -4.571248 8 C s 257 4.191288 9 C dxy
286 3.749686 10 C dxy 155 -3.715712 6 C s
Vector 222 Occ=0.000000D+00 E= 2.055861D+00
MO Center= -5.8D-01, -4.2D-01, -3.1D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.457510 7 C s 242 8.253909 9 C s
213 -7.707167 8 C s 271 -6.123984 10 C s
155 -5.987093 6 C s 126 5.897514 5 C s
214 4.636756 8 C px 39 -4.294432 2 C s
186 -4.184877 7 C py 230 -3.842266 8 C dyy
Vector 223 Occ=0.000000D+00 E= 2.108803D+00
MO Center= -4.0D-01, 2.4D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.740329 3 C s 267 -5.653182 10 C s
140 5.572460 5 C dxx 169 -5.080748 6 C dxx
151 -4.939233 6 C s 122 4.724188 5 C s
127 4.705794 5 C px 143 4.648576 5 C dyy
288 -4.632229 10 C dyy 155 -4.582240 6 C s
Vector 224 Occ=0.000000D+00 E= 2.165573D+00
MO Center= -1.6D+00, -7.3D-01, 5.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.730116 1 O s 126 4.640518 5 C s
155 -4.639672 6 C s 184 4.105564 7 C s
143 4.064228 5 C dyy 170 -3.495256 6 C dxy
213 -3.508521 8 C s 285 -3.377720 10 C dxx
127 3.277794 5 C px 271 -3.230847 10 C s
Vector 225 Occ=0.000000D+00 E= 2.195410D+00
MO Center= -5.8D-01, -2.0D-01, 5.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.245811 6 C dxy 43 -6.039378 2 C s
141 5.948465 5 C dxy 362 5.250096 18 H s
322 4.869262 14 H s 155 4.553391 6 C s
288 -4.301582 10 C dyy 271 4.125444 10 C s
126 -4.008540 5 C s 140 3.973936 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.226642D+00
MO Center= -1.2D+00, -6.4D-01, 3.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.219867 6 C dxy 322 5.014249 14 H s
126 -4.431381 5 C s 155 4.258488 6 C s
140 3.975122 5 C dxx 184 -3.740729 7 C s
332 -3.339426 15 H s 83 -3.152999 3 C dxy
143 -3.014958 5 C dyy 271 3.021784 10 C s
Vector 227 Occ=0.000000D+00 E= 2.278506D+00
MO Center= -1.7D+00, -1.0D+00, 4.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.111412 2 C s 10 -4.656737 1 O s
43 4.616907 2 C s 227 -4.347389 8 C dxx
130 -4.283375 5 C s 217 -4.110288 8 C s
342 3.946039 16 H s 209 -3.514507 8 C s
201 3.496460 7 C dyy 271 -3.492222 10 C s
Vector 228 Occ=0.000000D+00 E= 2.295440D+00
MO Center= 1.1D-01, 3.8D-02, -6.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 6.926612 7 C dyy 332 -6.960493 15 H s
322 6.066375 14 H s 184 -5.899134 7 C s
170 5.402422 6 C dxy 362 -5.239966 18 H s
180 4.953546 7 C s 288 4.904946 10 C dyy
10 4.402880 1 O s 155 4.120922 6 C s
Vector 229 Occ=0.000000D+00 E= 2.312372D+00
MO Center= 1.7D+00, 4.1D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.414507 8 C dxx 213 15.322847 8 C s
342 15.213616 16 H s 257 -14.731306 9 C dxy
352 -13.660019 17 H s 242 -13.092428 9 C s
201 12.335525 7 C dyy 332 -12.044173 15 H s
184 -11.492782 7 C s 209 -9.741852 8 C s
Vector 230 Occ=0.000000D+00 E= 2.376044D+00
MO Center= -1.6D+00, -9.9D-01, -1.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.537506 1 O s 292 -6.389537 11 H s
257 -5.587219 9 C dxy 271 5.252423 10 C s
288 -4.890771 10 C dyy 362 4.858423 18 H s
352 -4.827847 17 H s 83 -4.147432 3 C dxy
242 -3.930119 9 C s 43 3.552253 2 C s
Vector 231 Occ=0.000000D+00 E= 2.584913D+00
MO Center= -1.8D+00, 7.7D-02, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.521549 2 C s 97 -7.687086 4 O s
74 6.952065 3 C py 170 -4.417024 6 C dxy
141 -4.330379 5 C dxy 70 4.104389 3 C py
73 3.973658 3 C px 322 -3.966416 14 H s
99 3.772340 4 O py 83 -3.727488 3 C dxy
Vector 232 Occ=0.000000D+00 E= 2.596987D+00
MO Center= -1.7D+00, 3.7D-01, 2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.915863 4 O s 271 5.158483 10 C s
70 -4.869783 3 C py 128 4.173562 5 C py
98 3.805245 4 O px 43 3.360631 2 C s
68 -3.356281 3 C s 39 -3.300862 2 C s
73 3.232843 3 C px 69 3.147588 3 C px
Vector 233 Occ=0.000000D+00 E= 2.630785D+00
MO Center= 1.2D+00, 3.6D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.312546 8 C s 72 -1.943036 3 C s
276 -1.307258 10 C px 160 -1.158000 6 C px
246 1.117021 9 C s 39 1.073374 2 C s
68 0.894491 3 C s 10 0.888062 1 O s
73 -0.878345 3 C px 302 0.858703 12 H s
Vector 234 Occ=0.000000D+00 E= 2.639231D+00
MO Center= -1.5D+00, -8.6D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.641466 8 C s 72 -4.616614 3 C s
155 -3.441090 6 C s 43 3.318650 2 C s
184 3.218036 7 C s 170 -2.948248 6 C dxy
160 -2.868373 6 C px 276 -2.859036 10 C px
213 -2.666025 8 C s 130 -2.611073 5 C s
Vector 235 Occ=0.000000D+00 E= 2.748591D+00
MO Center= -2.2D-01, -3.6D-01, -5.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.927014 12 H s 39 -2.504920 2 C s
141 2.194890 5 C dxy 83 2.134288 3 C dxy
70 -1.925855 3 C py 97 1.929471 4 O s
170 1.648602 6 C dxy 151 -1.569163 6 C s
332 -1.509365 15 H s 322 1.500819 14 H s
Vector 236 Occ=0.000000D+00 E= 2.784818D+00
MO Center= 2.1D+00, 6.4D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.195518 9 C pz 183 1.169227 7 C pz
237 0.888497 9 C pz 179 -0.866338 7 C pz
43 0.737409 2 C s 231 -0.710717 8 C dyz
287 0.442154 10 C dxz 171 -0.373382 6 C dxz
144 -0.334503 5 C dyz 245 0.335893 9 C pz
Vector 237 Occ=0.000000D+00 E= 2.793113D+00
MO Center= 2.0D+00, 6.6D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.346843 8 C pz 208 -0.988053 8 C pz
154 -0.707168 6 C pz 302 0.646196 12 H s
270 -0.636488 10 C pz 304 -0.558686 12 H s
39 -0.528307 2 C s 150 0.517729 6 C pz
200 -0.517125 7 C dxz 260 -0.476231 9 C dyz
Vector 238 Occ=0.000000D+00 E= 2.809641D+00
MO Center= 2.4D+00, 6.8D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.002955 2 C s 246 -4.813429 9 C s
217 -4.597384 8 C s 127 4.325344 5 C px
352 -4.296143 17 H s 131 4.113546 5 C px
332 -3.823148 15 H s 68 3.790155 3 C s
72 3.739940 3 C s 126 -3.632635 5 C s
Vector 239 Occ=0.000000D+00 E= 2.845970D+00
MO Center= 7.3D-01, 3.7D-01, -3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.629502 2 C s 130 -1.366432 5 C s
302 1.263766 12 H s 39 -1.199181 2 C s
154 -1.176692 6 C pz 270 1.039121 10 C pz
68 1.005663 3 C s 144 0.863105 5 C dyz
72 -0.854793 3 C s 150 0.837508 6 C pz
Vector 240 Occ=0.000000D+00 E= 2.882821D+00
MO Center= 2.0D-01, -1.8D-01, -1.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.030640 7 C s 43 2.980283 2 C s
126 2.598123 5 C s 332 2.418683 15 H s
362 -2.373750 18 H s 130 -2.134015 5 C s
273 -1.902443 10 C py 302 -1.883141 12 H s
352 -1.843924 17 H s 72 -1.728202 3 C s
Vector 241 Occ=0.000000D+00 E= 2.903786D+00
MO Center= 6.0D-01, 2.4D-01, 2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 2.577697 14 H s 246 -2.155888 9 C s
352 -1.925619 17 H s 362 -1.679322 18 H s
72 1.314514 3 C s 312 -1.251885 13 H s
97 1.236623 4 O s 151 -1.236579 6 C s
332 1.227222 15 H s 170 1.173207 6 C dxy
Vector 242 Occ=0.000000D+00 E= 2.926704D+00
MO Center= -2.9D-01, -4.2D-01, 4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.677232 12 H s 362 -2.305908 18 H s
39 -2.155431 2 C s 332 2.037018 15 H s
312 1.885847 13 H s 188 1.847840 7 C s
213 -1.774633 8 C s 184 1.673247 7 C s
342 -1.658034 16 H s 288 1.626994 10 C dyy
Vector 243 Occ=0.000000D+00 E= 2.944461D+00
MO Center= -8.9D-01, -8.3D-01, 5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.017312 2 C s 130 -5.652507 5 C s
312 4.084931 13 H s 271 -3.675809 10 C s
72 -3.422726 3 C s 242 3.119818 9 C s
155 -3.082047 6 C s 39 -2.937158 2 C s
97 -2.898483 4 O s 126 2.760621 5 C s
Vector 244 Occ=0.000000D+00 E= 2.999350D+00
MO Center= 1.1D+00, 5.0D-01, -8.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 4.853029 16 H s 213 4.486632 8 C s
214 -4.021634 8 C px 127 2.996708 5 C px
130 2.967868 5 C s 242 -2.927604 9 C s
155 -2.842598 6 C s 246 -2.661572 9 C s
131 2.472130 5 C px 227 -2.458078 8 C dxx
Vector 245 Occ=0.000000D+00 E= 3.033474D+00
MO Center= 1.4D+00, 2.6D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.099962 10 C s 131 -2.730578 5 C px
273 2.619498 10 C py 43 -2.525063 2 C s
127 -2.473077 5 C px 126 -2.412641 5 C s
242 -2.188391 9 C s 217 -1.999556 8 C s
246 1.989683 9 C s 159 1.958629 6 C s
Vector 246 Occ=0.000000D+00 E= 3.053832D+00
MO Center= 1.2D+00, 5.5D-01, -8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.883221 6 C s 217 -1.704193 8 C s
43 1.402400 2 C s 126 -1.285063 5 C s
184 -1.196384 7 C s 127 -1.167374 5 C px
156 1.037957 6 C px 157 -1.013411 6 C py
68 -0.997009 3 C s 73 0.968440 3 C px
Vector 247 Occ=0.000000D+00 E= 3.064084D+00
MO Center= 7.9D-01, 2.1D-01, -3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.627391 6 C s 184 -4.355458 7 C s
322 3.325302 14 H s 97 3.217049 4 O s
156 2.995700 6 C px 157 -2.821749 6 C py
186 2.721106 7 C py 242 2.596665 9 C s
126 -2.558941 5 C s 127 -2.556217 5 C px
Vector 248 Occ=0.000000D+00 E= 3.072123D+00
MO Center= 6.4D-01, 1.5D-01, -3.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.459445 10 C s 242 -4.496728 9 C s
273 4.470173 10 C py 362 4.251956 18 H s
184 4.045847 7 C s 332 3.616307 15 H s
186 -3.153607 7 C py 267 -2.713239 10 C s
155 -2.579994 6 C s 322 -2.442376 14 H s
Vector 249 Occ=0.000000D+00 E= 3.100526D+00
MO Center= 6.8D-01, 1.5D-01, -1.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.032804 2 C s 39 2.713336 2 C s
127 2.585316 5 C px 68 2.129593 3 C s
217 1.997716 8 C s 131 1.968103 5 C px
246 -1.959739 9 C s 126 1.946459 5 C s
74 1.857481 3 C py 213 1.766765 8 C s
Vector 250 Occ=0.000000D+00 E= 3.133186D+00
MO Center= 1.5D+00, 4.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.266919 2 C s 125 -0.888542 5 C pz
212 0.885641 8 C pz 241 -0.830387 9 C pz
183 -0.821337 7 C pz 270 0.825397 10 C pz
154 0.801092 6 C pz 202 0.802890 7 C dyz
142 -0.747740 5 C dxz 289 0.730376 10 C dyz
Vector 251 Occ=0.000000D+00 E= 3.172186D+00
MO Center= -1.5D+00, -1.0D+00, -3.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.437017 2 C s 10 5.451323 1 O s
14 -4.586015 1 O s 242 -3.153415 9 C s
184 -3.121706 7 C s 155 2.996039 6 C s
130 -2.753831 5 C s 271 2.731201 10 C s
217 -2.368724 8 C s 74 2.278385 3 C py
Vector 252 Occ=0.000000D+00 E= 3.181802D+00
MO Center= 7.1D-01, 1.1D-01, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.947668 7 C s 97 3.276546 4 O s
217 -2.715615 8 C s 242 2.376914 9 C s
155 -2.357026 6 C s 72 2.293315 3 C s
10 2.141015 1 O s 39 -2.146345 2 C s
156 -1.785730 6 C px 302 1.617014 12 H s
Vector 253 Occ=0.000000D+00 E= 3.200937D+00
MO Center= -1.3D+00, 4.5D-02, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.021398 4 O s 101 -2.770024 4 O s
271 2.607698 10 C s 74 2.496071 3 C py
43 2.374604 2 C s 114 -2.216593 4 O dyy
312 2.176946 13 H s 116 -2.159705 4 O dzz
111 -1.863275 4 O dxx 246 -1.695381 9 C s
Vector 254 Occ=0.000000D+00 E= 3.227023D+00
MO Center= -5.9D-01, -4.0D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.753313 4 O s 213 -4.155444 8 C s
72 3.198718 3 C s 155 -2.777052 6 C s
352 2.645834 17 H s 288 2.562542 10 C dyy
126 2.526721 5 C s 43 -2.379382 2 C s
217 -2.344287 8 C s 130 2.309014 5 C s
Vector 255 Occ=0.000000D+00 E= 3.261551D+00
MO Center= 1.2D+00, 6.1D-01, -7.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.081697 7 C s 246 2.557625 9 C s
72 -2.356416 3 C s 130 -2.231747 5 C s
39 -2.209351 2 C s 131 -2.168258 5 C px
213 2.065524 8 C s 273 1.675207 10 C py
126 -1.641756 5 C s 244 -1.569143 9 C py
Vector 256 Occ=0.000000D+00 E= 3.278071D+00
MO Center= 1.6D+00, 5.9D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.849349 5 C s 39 0.827672 2 C s
213 -0.750395 8 C s 196 -0.739596 7 C dyz
254 -0.727686 9 C dyz 165 0.715297 6 C dxz
271 -0.703696 10 C s 231 -0.699246 8 C dyz
10 -0.671447 1 O s 283 -0.651588 10 C dyz
Vector 257 Occ=0.000000D+00 E= 3.290242D+00
MO Center= 1.2D+00, 4.3D-01, -7.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.792537 9 C s 217 5.339481 8 C s
271 2.772010 10 C s 275 -2.245796 10 C s
184 -2.185273 7 C s 342 2.090992 16 H s
155 1.984137 6 C s 130 1.959423 5 C s
159 -1.886607 6 C s 218 -1.862088 8 C px
Vector 258 Occ=0.000000D+00 E= 3.299241D+00
MO Center= 1.6D+00, 1.9D-01, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.234086 8 C s 242 -2.631022 9 C s
184 -1.643593 7 C s 130 1.341270 5 C s
159 -1.153227 6 C s 10 -1.101381 1 O s
97 -1.103483 4 O s 39 1.059713 2 C s
218 -1.053643 8 C px 275 -1.057062 10 C s
Vector 259 Occ=0.000000D+00 E= 3.324814D+00
MO Center= 9.7D-01, 4.6D-01, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.668647 9 C s 126 2.459219 5 C s
97 1.740866 4 O s 213 -1.720913 8 C s
184 1.700214 7 C s 271 -1.657626 10 C s
352 1.359578 17 H s 157 1.221381 6 C py
215 -1.209537 8 C py 83 1.181860 3 C dxy
Vector 260 Occ=0.000000D+00 E= 3.336238D+00
MO Center= 3.9D-01, -5.5D-02, 9.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.304928 10 C s 184 -3.737291 7 C s
217 3.510039 8 C s 97 -2.869769 4 O s
126 -2.284339 5 C s 275 -2.089900 10 C s
155 -1.871813 6 C s 213 1.737722 8 C s
248 -1.629506 9 C py 352 -1.593048 17 H s
Vector 261 Occ=0.000000D+00 E= 3.353106D+00
MO Center= 5.3D-01, 1.1D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.648567 1 O s 126 1.453659 5 C s
217 1.460137 8 C s 39 -1.381292 2 C s
43 -1.228233 2 C s 246 1.211111 9 C s
155 1.118996 6 C s 78 1.028420 3 C dxz
188 -0.998295 7 C s 218 -0.897644 8 C px
Vector 262 Occ=0.000000D+00 E= 3.372670D+00
MO Center= 9.7D-01, 3.3D-01, -4.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.796940 5 C s 271 3.287064 10 C s
39 -2.963802 2 C s 184 -2.548943 7 C s
72 -2.469737 3 C s 43 -2.445114 2 C s
131 -2.231055 5 C px 188 2.130613 7 C s
10 -1.822081 1 O s 213 -1.668985 8 C s
Vector 263 Occ=0.000000D+00 E= 3.377987D+00
MO Center= 1.1D+00, 8.7D-02, -7.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.175164 5 C s 43 -4.412976 2 C s
155 3.585356 6 C s 273 -2.744848 10 C py
128 -2.615091 5 C py 97 -2.591487 4 O s
217 2.563494 8 C s 213 -2.128930 8 C s
246 2.132593 9 C s 188 -2.067818 7 C s
Vector 264 Occ=0.000000D+00 E= 3.385133D+00
MO Center= 2.0D+00, 7.6D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.365372 10 C s 155 -4.341009 6 C s
190 -4.111456 7 C py 128 3.939057 5 C py
186 -3.744377 7 C py 273 3.571135 10 C py
243 3.472715 9 C px 188 3.368153 7 C s
157 3.341570 6 C py 217 -2.962926 8 C s
Vector 265 Occ=0.000000D+00 E= 3.410361D+00
MO Center= 1.5D+00, 4.4D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.233708 5 C s 155 -5.835913 6 C s
217 4.780469 8 C s 127 3.985369 5 C px
246 -3.859808 9 C s 131 3.672646 5 C px
271 -3.657613 10 C s 72 3.257616 3 C s
218 -3.193209 8 C px 43 -3.090727 2 C s
Vector 266 Occ=0.000000D+00 E= 3.423937D+00
MO Center= -6.5D-01, -2.5D-01, 5.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.238338 1 O s 39 -4.084858 2 C s
213 -2.822589 8 C s 43 2.548497 2 C s
70 -2.146795 3 C py 242 1.727438 9 C s
14 -1.695524 1 O s 352 1.510991 17 H s
130 -1.493561 5 C s 342 -1.447483 16 H s
Vector 267 Occ=0.000000D+00 E= 3.447367D+00
MO Center= -9.1D-01, -5.9D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.254476 1 O s 70 -2.947925 3 C py
128 2.921164 5 C py 39 -2.564128 2 C s
242 2.431033 9 C s 97 2.219816 4 O s
126 -2.135910 5 C s 155 -1.851331 6 C s
14 -1.834537 1 O s 271 1.751298 10 C s
Vector 268 Occ=0.000000D+00 E= 3.454854D+00
MO Center= 2.5D-02, -3.4D-01, 6.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.743623 8 C s 43 4.660644 2 C s
217 -3.892544 8 C s 68 -3.701522 3 C s
10 3.489111 1 O s 130 -3.073752 5 C s
242 2.786574 9 C s 39 2.594783 2 C s
244 2.428187 9 C py 126 2.229508 5 C s
Vector 269 Occ=0.000000D+00 E= 3.473390D+00
MO Center= -1.5D-01, -3.6D-01, 8.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.120852 2 C s 217 -3.134276 8 C s
68 -2.885950 3 C s 155 2.613515 6 C s
70 2.597070 3 C py 126 2.277440 5 C s
128 -2.169302 5 C py 10 2.145862 1 O s
43 1.936864 2 C s 40 1.908197 2 C px
Vector 270 Occ=0.000000D+00 E= 3.490862D+00
MO Center= 1.1D+00, 6.2D-02, -8.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.673762 5 C s 271 -7.340776 10 C s
213 -5.485310 8 C s 242 5.505936 9 C s
217 4.895129 8 C s 72 4.340776 3 C s
184 4.211783 7 C s 246 -4.023510 9 C s
126 3.829460 5 C s 257 3.847500 9 C dxy
Vector 271 Occ=0.000000D+00 E= 3.496360D+00
MO Center= 1.0D+00, 1.3D-01, -7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.940877 7 C s 213 -4.242476 8 C s
155 -3.916631 6 C s 68 -3.327589 3 C s
186 -2.873313 7 C py 332 2.795900 15 H s
277 2.559129 10 C py 180 -2.499784 7 C s
322 -2.456712 14 H s 352 2.418043 17 H s
Vector 272 Occ=0.000000D+00 E= 3.531668D+00
MO Center= 6.8D-01, 5.4D-02, -6.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.651068 6 C s 128 -1.389030 5 C py
188 1.241389 7 C s 39 -1.220171 2 C s
130 -1.218035 5 C s 272 1.047292 10 C px
57 -1.036273 2 C dyz 55 -1.004418 2 C dxz
332 -0.952468 15 H s 271 -0.929425 10 C s
Vector 273 Occ=0.000000D+00 E= 3.534135D+00
MO Center= 9.8D-01, 2.0D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.942841 10 C s 68 6.058644 3 C s
126 -5.846778 5 C s 128 4.442138 5 C py
130 4.422501 5 C s 184 -4.025955 7 C s
213 3.917161 8 C s 352 -3.860638 17 H s
242 -3.816738 9 C s 188 -3.712262 7 C s
Vector 274 Occ=0.000000D+00 E= 3.546346D+00
MO Center= 1.2D+00, 2.8D-01, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.021681 3 C s 126 -1.579120 5 C s
242 -1.478924 9 C s 271 1.300352 10 C s
342 1.230602 16 H s 10 1.106670 1 O s
64 -1.057737 3 C s 332 -1.057710 15 H s
155 0.904258 6 C s 257 -0.898129 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.568759D+00
MO Center= 1.0D+00, 1.4D-02, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.129960 6 C s 213 2.856767 8 C s
242 -2.099073 9 C s 184 -1.941335 7 C s
126 -1.900226 5 C s 68 1.747106 3 C s
128 -1.638355 5 C py 312 -1.341184 13 H s
332 -1.201684 15 H s 38 1.168655 2 C pz
Vector 276 Occ=0.000000D+00 E= 3.572314D+00
MO Center= -2.2D-01, -4.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.619815 9 C s 271 -4.179305 10 C s
302 2.616483 12 H s 10 -2.304113 1 O s
322 -2.257704 14 H s 332 2.256023 15 H s
246 -2.232249 9 C s 127 2.181297 5 C px
213 -2.005412 8 C s 39 1.986368 2 C s
Vector 277 Occ=0.000000D+00 E= 3.580664D+00
MO Center= 4.4D-01, 2.8D-01, 3.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.431361 3 C s 131 4.565975 5 C px
130 3.984717 5 C s 188 -3.712143 7 C s
246 -3.729919 9 C s 97 3.691780 4 O s
161 3.192482 6 C py 43 3.036191 2 C s
73 2.537968 3 C px 242 -2.541314 9 C s
Vector 278 Occ=0.000000D+00 E= 3.593581D+00
MO Center= 3.9D-01, -1.5D-01, 1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.862015 6 C s 213 4.939661 8 C s
128 -4.023097 5 C py 184 -4.011661 7 C s
242 -4.028568 9 C s 70 2.931777 3 C py
126 -2.542943 5 C s 312 -2.434182 13 H s
272 2.066993 10 C px 244 -1.854672 9 C py
Vector 279 Occ=0.000000D+00 E= 3.597262D+00
MO Center= 7.7D-02, -2.1D-01, 5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.560552 5 C s 213 3.289676 8 C s
43 -2.518170 2 C s 184 -2.111474 7 C s
74 -1.844225 3 C py 170 -1.768225 6 C dxy
155 -1.681521 6 C s 69 -1.529153 3 C px
242 -1.463932 9 C s 39 -1.431582 2 C s
Vector 280 Occ=0.000000D+00 E= 3.606887D+00
MO Center= 6.1D-01, 9.8D-02, -2.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.603700 6 C s 128 -6.186510 5 C py
271 -4.772100 10 C s 70 3.574059 3 C py
184 -3.542722 7 C s 39 3.182182 2 C s
126 -2.968016 5 C s 97 -2.853231 4 O s
170 2.577176 6 C dxy 362 1.920856 18 H s
Vector 281 Occ=0.000000D+00 E= 3.641091D+00
MO Center= 1.2D-01, -5.4D-03, 7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.002117 6 C s 242 -2.758777 9 C s
302 -2.554030 12 H s 213 1.992765 8 C s
57 1.780336 2 C dyz 332 -1.758927 15 H s
128 -1.710217 5 C py 170 1.608634 6 C dxy
184 -1.605505 7 C s 126 -1.556141 5 C s
Vector 282 Occ=0.000000D+00 E= 3.655910D+00
MO Center= 8.2D-03, 2.3D-02, 6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.365857 5 C s 155 -6.973849 6 C s
271 -6.956402 10 C s 342 -4.116402 16 H s
242 4.054252 9 C s 127 3.893794 5 C px
332 3.474451 15 H s 227 3.392896 8 C dxx
157 3.365945 6 C py 201 -2.976313 7 C dyy
Vector 283 Occ=0.000000D+00 E= 3.696691D+00
MO Center= 5.5D-01, 3.0D-03, -2.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.696803 2 C s 130 -4.151701 5 C s
217 -4.069239 8 C s 213 3.219100 8 C s
74 2.987161 3 C py 126 -2.873861 5 C s
73 2.540436 3 C px 39 -2.350480 2 C s
68 2.357489 3 C s 242 -1.949439 9 C s
Vector 284 Occ=0.000000D+00 E= 3.699763D+00
MO Center= -5.1D-01, -5.7D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.233571 8 C s 242 -6.566734 9 C s
184 -5.646203 7 C s 271 4.978355 10 C s
155 4.877557 6 C s 217 -3.898464 8 C s
127 -3.789052 5 C px 43 -3.466700 2 C s
131 -2.885732 5 C px 68 -2.862697 3 C s
Vector 285 Occ=0.000000D+00 E= 3.719724D+00
MO Center= 6.6D-01, 2.3D-01, -2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.162745 5 C s 43 -3.749284 2 C s
155 -2.870465 6 C s 217 2.594932 8 C s
257 -2.382041 9 C dxy 213 -2.239743 8 C s
74 -2.161582 3 C py 184 2.039940 7 C s
39 1.952653 2 C s 68 -1.913028 3 C s
Vector 286 Occ=0.000000D+00 E= 3.731848D+00
MO Center= 5.2D-01, 2.6D-01, -3.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.174311 3 C s 127 4.863379 5 C px
43 4.478012 2 C s 199 -4.174436 7 C dxy
126 -4.143888 5 C s 69 3.354781 3 C px
159 -2.896149 6 C s 228 2.740522 8 C dxy
170 -2.677411 6 C dxy 74 2.647953 3 C py
Vector 287 Occ=0.000000D+00 E= 3.749344D+00
MO Center= 9.7D-01, 1.2D-01, -4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.778172 6 C s 126 5.617088 5 C s
184 5.083720 7 C s 213 -4.772223 8 C s
246 4.285101 9 C s 188 -4.190507 7 C s
257 -3.750338 9 C dxy 271 -3.561503 10 C s
273 -3.478017 10 C py 219 3.329806 8 C py
Vector 288 Occ=0.000000D+00 E= 3.761305D+00
MO Center= 7.8D-01, 8.7D-02, -4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.992797 5 C s 155 -5.463172 6 C s
213 -4.818306 8 C s 242 4.649700 9 C s
184 4.591970 7 C s 271 -3.911616 10 C s
257 -2.999973 9 C dxy 217 2.402996 8 C s
157 2.284267 6 C py 214 2.224029 8 C px
Vector 289 Occ=0.000000D+00 E= 3.782687D+00
MO Center= 6.3D-01, -1.8D-01, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -6.640920 9 C s 188 6.174696 7 C s
219 -5.026609 8 C py 68 4.130713 3 C s
275 -3.899431 10 C s 128 3.814832 5 C py
126 -3.540472 5 C s 248 -3.473524 9 C py
69 3.389387 3 C px 217 3.352555 8 C s
Vector 290 Occ=0.000000D+00 E= 3.835033D+00
MO Center= -6.5D-01, -1.3D-01, 8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.716335 8 C s 184 -5.105388 7 C s
213 4.473600 8 C s 242 -4.440478 9 C s
155 4.183916 6 C s 68 -3.922439 3 C s
271 3.920836 10 C s 72 -3.559208 3 C s
159 -3.156650 6 C s 275 -3.102347 10 C s
Vector 291 Occ=0.000000D+00 E= 3.855609D+00
MO Center= 2.0D-01, 1.1D-01, 4.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.227228 10 C s 184 14.859228 7 C s
242 14.780300 9 C s 126 14.555831 5 C s
213 -14.474018 8 C s 155 -14.358813 6 C s
257 -7.436686 9 C dxy 127 7.000915 5 C px
186 -6.659505 7 C py 214 6.636845 8 C px
Vector 292 Occ=0.000000D+00 E= 3.874703D+00
MO Center= -1.5D+00, -5.9D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.742334 5 C s 271 -9.444470 10 C s
213 -6.720182 8 C s 155 -6.590764 6 C s
127 6.507977 5 C px 242 6.251647 9 C s
184 6.185110 7 C s 273 -4.981380 10 C py
257 -3.771911 9 C dxy 170 3.055795 6 C dxy
Vector 293 Occ=0.000000D+00 E= 3.913350D+00
MO Center= -5.0D-01, -9.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.111560 10 C s 43 5.167358 2 C s
242 -3.832193 9 C s 126 -3.611080 5 C s
141 -3.362431 5 C dxy 83 -2.978593 3 C dxy
267 -2.860712 10 C s 213 2.659241 8 C s
184 -2.631852 7 C s 288 -2.318291 10 C dyy
Vector 294 Occ=0.000000D+00 E= 3.938739D+00
MO Center= 2.6D+00, 9.1D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.000741 10 C s 126 -1.174446 5 C s
242 -0.925867 9 C s 127 -0.917730 5 C px
70 -0.781700 3 C py 83 -0.760649 3 C dxy
347 -0.724596 16 H pz 128 0.707637 5 C py
273 0.693449 10 C py 213 0.638764 8 C s
Vector 295 Occ=0.000000D+00 E= 3.962324D+00
MO Center= 3.2D-01, -2.6D-01, 4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -2.273484 10 C dxy 169 2.166100 6 C dxx
185 1.893741 7 C px 228 1.849592 8 C dxy
157 1.821601 6 C py 43 -1.701437 2 C s
141 1.669064 5 C dxy 322 -1.674508 14 H s
128 1.624063 5 C py 130 1.544232 5 C s
Vector 296 Occ=0.000000D+00 E= 3.975191D+00
MO Center= 2.0D+00, 8.2D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.332994 5 C py 271 1.303941 10 C s
43 -1.205448 2 C s 39 -1.061712 2 C s
272 -0.912124 10 C px 126 -0.875182 5 C s
362 0.866991 18 H s 83 -0.845306 3 C dxy
286 -0.791362 10 C dxy 267 -0.688993 10 C s
Vector 297 Occ=0.000000D+00 E= 3.984556D+00
MO Center= 3.8D-02, -3.5D-01, -1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.605551 5 C dxy 130 -3.176664 5 C s
242 3.105327 9 C s 126 2.829000 5 C s
128 2.821251 5 C py 272 -2.594948 10 C px
68 -2.530882 3 C s 155 -2.496651 6 C s
172 -2.431178 6 C dyy 246 2.318196 9 C s
Vector 298 Occ=0.000000D+00 E= 3.992497D+00
MO Center= 1.8D+00, 5.2D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.374961 10 C s 126 -2.799490 5 C s
288 -1.802475 10 C dyy 68 1.784841 3 C s
39 -1.656223 2 C s 83 -1.582533 3 C dxy
130 1.555477 5 C s 362 1.543998 18 H s
267 -1.497897 10 C s 141 -1.471259 5 C dxy
Vector 299 Occ=0.000000D+00 E= 4.000329D+00
MO Center= 5.5D-01, -3.8D-01, -3.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.691501 10 C s 126 -3.390183 5 C s
362 3.202269 18 H s 288 -3.152326 10 C dyy
128 2.893526 5 C py 83 -2.849897 3 C dxy
267 -2.671423 10 C s 39 -2.275163 2 C s
140 2.154971 5 C dxx 272 -2.120000 10 C px
Vector 300 Occ=0.000000D+00 E= 4.018992D+00
MO Center= 1.0D+00, 1.2D+00, 7.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -1.730365 18 H s 288 1.644962 10 C dyy
184 -1.513699 7 C s 155 1.482685 6 C s
271 -1.480932 10 C s 272 1.424643 10 C px
128 -1.345460 5 C py 213 1.297004 8 C s
267 1.292995 10 C s 286 1.227510 10 C dxy
Vector 301 Occ=0.000000D+00 E= 4.025311D+00
MO Center= 5.3D-01, -9.8D-01, 4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.391364 6 C s 184 -2.361742 7 C s
213 2.036312 8 C s 362 -2.009128 18 H s
242 -1.928583 9 C s 288 1.907600 10 C dyy
272 1.753889 10 C px 286 1.627975 10 C dxy
128 -1.485245 5 C py 267 1.416940 10 C s
Vector 302 Occ=0.000000D+00 E= 4.070333D+00
MO Center= 1.0D+00, 6.8D-01, -4.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.421749 6 C s 126 -5.425361 5 C s
184 -4.400758 7 C s 332 -4.181428 15 H s
170 3.844825 6 C dxy 201 3.755838 7 C dyy
246 -3.528232 9 C s 322 3.456464 14 H s
180 2.754015 7 C s 97 -2.679427 4 O s
Vector 303 Occ=0.000000D+00 E= 4.091066D+00
MO Center= 1.2D+00, 4.6D-01, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.064123 8 C s 271 3.468164 10 C s
342 3.356645 16 H s 184 -3.267408 7 C s
227 -3.255195 8 C dxx 170 -2.999293 6 C dxy
209 -2.940283 8 C s 322 -2.919593 14 H s
201 2.555238 7 C dyy 155 -2.402280 6 C s
Vector 304 Occ=0.000000D+00 E= 4.094422D+00
MO Center= -7.6D-01, -9.5D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.549241 2 C s 130 -2.677089 5 C s
73 2.247084 3 C px 126 2.149239 5 C s
213 -2.118701 8 C s 122 -1.925188 5 C s
74 1.838077 3 C py 10 -1.752024 1 O s
155 -1.610123 6 C s 209 1.481664 8 C s
Vector 305 Occ=0.000000D+00 E= 4.111951D+00
MO Center= 4.8D-01, -2.6D-02, -3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.444650 6 C s 126 -9.631913 5 C s
184 -7.334861 7 C s 213 7.365313 8 C s
242 -5.388837 9 C s 227 -3.999535 8 C dxx
342 3.875707 16 H s 68 3.668181 3 C s
128 -3.675323 5 C py 209 -3.633908 8 C s
Vector 306 Occ=0.000000D+00 E= 4.125719D+00
MO Center= 8.9D-02, -2.3D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.894477 8 C s 242 -7.702390 9 C s
184 -7.395925 7 C s 126 -6.261537 5 C s
155 5.841016 6 C s 271 5.096216 10 C s
140 -3.234373 5 C dxx 214 -2.933274 8 C px
238 2.883463 9 C s 352 -2.858364 17 H s
Vector 307 Occ=0.000000D+00 E= 4.150652D+00
MO Center= 1.2D+00, 2.6D-01, 5.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.613085 10 C s 242 -8.689841 9 C s
126 -6.880292 5 C s 213 4.419198 8 C s
352 -4.038287 17 H s 238 3.801131 9 C s
362 3.770957 18 H s 288 -3.680684 10 C dyy
273 3.347828 10 C py 259 3.158706 9 C dyy
Vector 308 Occ=0.000000D+00 E= 4.158414D+00
MO Center= 1.9D-01, -1.3D-01, 4.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.626049 7 C s 213 -5.236681 8 C s
155 -5.066352 6 C s 242 3.992586 9 C s
271 -3.233370 10 C s 209 3.037463 8 C s
43 -2.996014 2 C s 180 -2.704567 7 C s
286 -2.538514 10 C dxy 230 2.380847 8 C dyy
Vector 309 Occ=0.000000D+00 E= 4.183073D+00
MO Center= -1.4D+00, -1.2D+00, 5.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.304371 8 C s 184 -2.079083 7 C s
40 2.038247 2 C px 242 -1.804196 9 C s
140 -1.708526 5 C dxx 217 -1.522787 8 C s
68 -1.406862 3 C s 244 -1.199046 9 C py
43 1.187592 2 C s 214 -1.165011 8 C px
Vector 310 Occ=0.000000D+00 E= 4.207850D+00
MO Center= 1.2D+00, 5.2D-01, -6.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.537822 7 C s 271 -8.494212 10 C s
242 7.337099 9 C s 217 6.929059 8 C s
213 -6.717311 8 C s 155 -6.384989 6 C s
180 -4.623179 7 C s 267 3.967837 10 C s
151 3.888348 6 C s 131 3.747962 5 C px
Vector 311 Occ=0.000000D+00 E= 4.220529D+00
MO Center= -3.5D-01, -3.9D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.051407 8 C s 155 -3.527482 6 C s
69 2.365817 3 C px 257 2.214388 9 C dxy
130 -2.081906 5 C s 97 2.031182 4 O s
72 -1.740468 3 C s 188 1.740597 7 C s
271 -1.732241 10 C s 140 -1.708768 5 C dxx
Vector 312 Occ=0.000000D+00 E= 4.242826D+00
MO Center= 5.0D-01, -2.8D-01, 5.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.142499 9 C s 130 4.615710 5 C s
246 -4.093317 9 C s 155 -3.515985 6 C s
72 3.275783 3 C s 131 3.166201 5 C px
217 3.076782 8 C s 213 -2.837911 8 C s
215 2.767867 8 C py 185 -2.679575 7 C px
Vector 313 Occ=0.000000D+00 E= 4.244605D+00
MO Center= -2.1D-01, -5.0D-01, 7.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.243279 3 C s 140 3.423414 5 C dxx
213 3.384124 8 C s 39 -3.268991 2 C s
130 3.038267 5 C s 217 -2.934778 8 C s
188 -2.640039 7 C s 151 -2.256409 6 C s
322 2.192677 14 H s 69 -2.119554 3 C px
Vector 314 Occ=0.000000D+00 E= 4.258839D+00
MO Center= -4.3D-02, 1.9D-02, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.011433 7 C s 215 -2.754966 8 C py
188 -2.488182 7 C s 217 -2.427993 8 C s
243 -2.326625 9 C px 244 -2.306619 9 C py
272 -1.958523 10 C px 140 1.816154 5 C dxx
186 -1.717699 7 C py 219 1.598790 8 C py
Vector 315 Occ=0.000000D+00 E= 4.321716D+00
MO Center= 2.1D-01, 4.0D-02, 1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.842839 5 C s 128 -3.704905 5 C py
246 -3.563433 9 C s 185 -3.428731 7 C px
215 3.353092 8 C py 43 -3.250045 2 C s
141 3.172555 5 C dxy 272 3.064737 10 C px
156 -2.931119 6 C px 243 2.855058 9 C px
Vector 316 Occ=0.000000D+00 E= 4.367085D+00
MO Center= 1.4D+00, 7.8D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.552811 5 C py 215 -5.232093 8 C py
185 4.975766 7 C px 188 -4.624393 7 C s
272 -4.394924 10 C px 244 -4.115727 9 C py
342 3.982441 16 H s 157 3.931953 6 C py
332 -3.751913 15 H s 242 -3.682503 9 C s
Vector 317 Occ=0.000000D+00 E= 4.433803D+00
MO Center= 7.7D-01, -6.1D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.472640 5 C py 272 -5.959998 10 C px
243 -4.253629 9 C px 157 4.213662 6 C py
242 4.103814 9 C s 185 4.038193 7 C px
215 -3.734819 8 C py 156 3.688516 6 C px
332 3.200352 15 H s 141 2.811226 5 C dxy
Vector 318 Occ=0.000000D+00 E= 4.480439D+00
MO Center= 1.5D+00, 1.6D-01, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.467817 17 H s 362 -7.091375 18 H s
170 6.605374 6 C dxy 288 6.003857 10 C dyy
257 5.169233 9 C dxy 184 5.081977 7 C s
155 -4.606730 6 C s 322 4.501367 14 H s
259 -3.914943 9 C dyy 332 -3.811969 15 H s
Vector 319 Occ=0.000000D+00 E= 4.525478D+00
MO Center= 4.9D-01, 3.6D-01, 1.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 5.139243 14 H s 213 4.830636 8 C s
126 -4.668960 5 C s 180 4.510613 7 C s
151 -4.464856 6 C s 68 4.330720 3 C s
122 4.188028 5 C s 230 -4.157918 8 C dyy
169 -4.074897 6 C dxx 257 4.068964 9 C dxy
Vector 320 Occ=0.000000D+00 E= 4.588371D+00
MO Center= 4.2D-01, -1.2D-01, 2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.404042 10 C s 126 7.812539 5 C s
155 -6.809228 6 C s 342 -5.632552 16 H s
143 -5.486095 5 C dyy 242 5.425986 9 C s
170 5.048183 6 C dxy 227 4.764141 8 C dxx
184 4.580957 7 C s 43 4.439484 2 C s
Vector 321 Occ=0.000000D+00 E= 4.693764D+00
MO Center= 1.4D+00, 8.7D-01, -8.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.919385 18 H s 184 2.825722 7 C s
246 -2.272836 9 C s 271 -2.259795 10 C s
288 -2.040005 10 C dyy 131 1.861198 5 C px
213 1.606630 8 C s 277 1.601820 10 C py
43 1.482119 2 C s 286 -1.478327 10 C dxy
Vector 322 Occ=0.000000D+00 E= 4.704817D+00
MO Center= 1.9D+00, -8.8D-02, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.295374 5 C s 242 2.868404 9 C s
131 2.749619 5 C px 170 2.576811 6 C dxy
155 -2.385841 6 C s 322 2.258918 14 H s
72 1.893464 3 C s 213 1.898370 8 C s
188 -1.887365 7 C s 217 1.700998 8 C s
Vector 323 Occ=0.000000D+00 E= 4.763413D+00
MO Center= 4.7D-02, -4.6D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.735994 2 C s 131 4.664109 5 C px
155 3.631831 6 C s 159 -3.412202 6 C s
246 -3.327199 9 C s 271 3.181788 10 C s
73 3.081713 3 C px 74 3.006623 3 C py
126 -2.748153 5 C s 170 -2.635946 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.955322D+00
MO Center= 1.7D-01, -7.9D-02, 9.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.832635 5 C s 43 -3.906408 2 C s
217 3.164262 8 C s 188 -2.945977 7 C s
72 2.795026 3 C s 131 2.404824 5 C px
123 -2.266634 5 C px 126 2.037560 5 C s
122 -1.931665 5 C s 143 -1.817306 5 C dyy
Vector 325 Occ=0.000000D+00 E= 5.068724D+00
MO Center= -2.1D+00, 6.1D-01, 2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.536153 4 O pz 43 1.461633 2 C s
130 -1.457496 5 C s 92 1.223668 4 O pz
126 1.187452 5 C s 100 1.080459 4 O pz
75 0.929306 3 C pz 217 -0.790262 8 C s
188 0.780482 7 C s 69 -0.730267 3 C px
Vector 326 Occ=0.000000D+00 E= 5.074122D+00
MO Center= -1.7D+00, -1.6D+00, 2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.599116 9 C s 38 1.203809 2 C pz
188 -1.137002 7 C s 271 1.059482 10 C s
126 -1.011187 5 C s 302 1.013398 12 H s
219 0.905924 8 C py 43 0.889649 2 C s
51 -0.847238 2 C dyz 74 0.846641 3 C py
Vector 327 Occ=0.000000D+00 E= 5.093919D+00
MO Center= 1.9D+00, 8.4D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.871427 10 C dxy 128 1.773638 5 C py
141 1.697403 5 C dxy 155 -1.578257 6 C s
180 -1.494337 7 C s 182 1.462535 7 C py
217 -1.459604 8 C s 211 1.388908 8 C py
124 1.372892 5 C py 272 -1.359081 10 C px
Vector 328 Occ=0.000000D+00 E= 5.104631D+00
MO Center= 1.9D+00, 9.2D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.911168 9 C dyy 248 -1.822024 9 C py
217 1.789752 8 C s 209 -1.713716 8 C s
68 -1.673691 3 C s 238 1.537429 9 C s
362 1.538624 18 H s 246 -1.518200 9 C s
352 -1.519732 17 H s 275 -1.458205 10 C s
Vector 329 Occ=0.000000D+00 E= 5.131743D+00
MO Center= 3.0D-01, -3.4D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.005912 2 C s 130 -2.798283 5 C s
74 2.665320 3 C py 332 2.015340 15 H s
277 1.880582 10 C py 201 -1.870404 7 C dyy
73 1.736815 3 C px 217 -1.710391 8 C s
190 -1.630497 7 C py 364 1.502108 18 H s
Vector 330 Occ=0.000000D+00 E= 5.150345D+00
MO Center= -2.0D+00, -1.3D+00, -1.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.072912 5 C s 271 -1.896772 10 C s
217 -1.585234 8 C s 275 1.549484 10 C s
39 1.444116 2 C s 141 1.433837 5 C dxy
68 -1.404974 3 C s 83 1.342114 3 C dxy
246 1.339239 9 C s 248 1.257591 9 C py
Vector 331 Occ=0.000000D+00 E= 5.238574D+00
MO Center= 2.1D+00, 6.0D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.157031 8 C dxx 257 -4.833008 9 C dxy
201 4.704028 7 C dyy 342 4.258108 16 H s
170 3.832574 6 C dxy 332 -3.802388 15 H s
352 -3.815919 17 H s 68 3.593690 3 C s
288 -3.349794 10 C dyy 180 3.054679 7 C s
Vector 332 Occ=0.000000D+00 E= 5.297280D+00
MO Center= 1.3D+00, 6.6D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.677880 2 C s 181 -2.666109 7 C px
199 2.503765 7 C dxy 228 -2.466473 8 C dxy
211 2.402112 8 C py 124 -2.364165 5 C py
246 -2.300684 9 C s 152 -2.236672 6 C px
268 2.114602 10 C px 141 -2.097158 5 C dxy
Vector 333 Occ=0.000000D+00 E= 5.401250D+00
MO Center= -1.4D+00, 3.4D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.629102 2 C s 141 4.784156 5 C dxy
74 3.171769 3 C py 73 3.016214 3 C px
130 -3.000261 5 C s 83 2.512012 3 C dxy
69 -2.499175 3 C px 127 -2.491879 5 C px
217 -2.281900 8 C s 288 2.158721 10 C dyy
Vector 334 Occ=0.000000D+00 E= 5.686445D+00
MO Center= -2.7D+00, -1.3D+00, 2.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.704187 2 C s 70 1.981973 3 C py
127 1.907502 5 C px 69 1.745833 3 C px
82 1.548145 3 C dxx 217 -1.423794 8 C s
72 1.372382 3 C s 36 1.117234 2 C px
271 -1.116619 10 C s 8 1.057720 1 O py
Vector 335 Occ=0.000000D+00 E= 5.995428D+00
MO Center= -3.0D+00, -1.5D+00, -1.8D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.727822 3 C s 217 -1.713166 8 C s
292 -1.677095 11 H s 7 -1.488166 1 O px
8 1.157035 1 O py 25 -1.068566 1 O dxy
276 1.022709 10 C px 160 0.964058 6 C px
3 0.930155 1 O px 188 -0.851489 7 C s
Vector 336 Occ=0.000000D+00 E= 6.276380D+00
MO Center= -1.8D+00, 5.3D-01, 2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.766696 3 C dxy 143 2.415480 5 C dyy
65 2.336483 3 C px 155 2.187621 6 C s
66 -1.769553 3 C py 95 -1.756566 4 O py
94 1.642206 4 O px 64 -1.593440 3 C s
170 -1.551476 6 C dxy 257 1.497090 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.816055D+00
MO Center= -2.1D+00, 7.0D-01, 3.0D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.398130 4 O dxz 109 1.284126 4 O dyz
43 -1.064918 2 C s 39 -0.952190 2 C s
113 -0.748674 4 O dxz 115 -0.690274 4 O dyz
130 0.643127 5 C s 14 0.557894 1 O s
68 0.489924 3 C s 188 -0.457990 7 C s
Vector 338 Occ=0.000000D+00 E= 6.880228D+00
MO Center= -2.3D+00, 9.5D-02, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.826005 8 C s 39 -1.045193 2 C s
83 -1.039125 3 C dxy 106 -0.977462 4 O dxy
130 0.956499 5 C s 155 0.882867 6 C s
275 -0.812401 10 C s 110 0.745801 4 O dzz
184 -0.720528 7 C s 112 0.669274 4 O dxy
Vector 339 Occ=0.000000D+00 E= 6.969873D+00
MO Center= -2.8D+00, -9.6D-01, -6.4D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.148609 3 C dxy 217 -1.021482 8 C s
43 0.870622 2 C s 130 -0.839217 5 C s
141 0.837886 5 C dxy 21 0.707328 1 O dyy
39 0.704819 2 C s 69 -0.673921 3 C px
22 -0.663436 1 O dyz 23 -0.638322 1 O dzz
Vector 340 Occ=0.000000D+00 E= 7.037050D+00
MO Center= -2.4D+00, 1.5D-02, 1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.218449 4 O dyz 107 -1.070339 4 O dxz
115 -0.886370 4 O dyz 113 0.786029 4 O dxz
69 -0.759201 3 C px 126 0.751367 5 C s
20 -0.706492 1 O dxz 127 -0.705065 5 C px
246 0.656586 9 C s 86 -0.536169 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.055643D+00
MO Center= -2.8D+00, -9.7D-01, -5.5D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -1.201483 5 C px 19 1.137009 1 O dxy
69 -1.059610 3 C px 130 -0.952571 5 C s
246 0.909277 9 C s 43 0.898313 2 C s
25 -0.817746 1 O dxy 109 -0.819776 4 O dyz
126 0.786759 5 C s 20 -0.779578 1 O dxz
Vector 342 Occ=0.000000D+00 E= 7.122833D+00
MO Center= -3.0D+00, -1.5D+00, -1.0D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.948385 1 O s 22 -1.507640 1 O dyz
39 1.404067 2 C s 68 -1.323959 3 C s
292 -1.143476 11 H s 28 1.114626 1 O dyz
20 -1.010171 1 O dxz 12 0.886015 1 O py
13 0.848212 1 O pz 126 0.825442 5 C s
Vector 343 Occ=0.000000D+00 E= 7.270790D+00
MO Center= -2.9D+00, -1.3D+00, -6.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.784193 1 O s 97 2.392468 4 O s
39 -1.950403 2 C s 70 -1.908452 3 C py
271 1.653565 10 C s 130 1.498846 5 C s
128 1.373405 5 C py 188 -1.335352 7 C s
68 1.268623 3 C s 131 1.131746 5 C px
Vector 344 Occ=0.000000D+00 E= 7.306563D+00
MO Center= -2.2D+00, 5.4D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.542259 4 O s 271 2.906174 10 C s
39 -2.878578 2 C s 70 -2.534682 3 C py
85 -2.493342 3 C dyy 98 2.032058 4 O px
128 1.966232 5 C py 35 1.687185 2 C s
10 -1.450740 1 O s 127 -1.416283 5 C px
Vector 345 Occ=0.000000D+00 E= 7.347823D+00
MO Center= -2.1D+00, 5.7D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.458508 4 O s 82 -2.912767 3 C dxx
43 -2.627517 2 C s 126 -2.496466 5 C s
141 2.228366 5 C dxy 99 -2.168301 4 O py
74 -1.983028 3 C py 170 1.673517 6 C dxy
130 1.602110 5 C s 70 -1.409868 3 C py
Vector 346 Occ=0.000000D+00 E= 7.495396D+00
MO Center= -3.1D+00, -1.7D+00, -1.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.967499 11 H s 11 1.721196 1 O px
72 1.401895 3 C s 246 -1.305112 9 C s
39 -1.285327 2 C s 130 1.263507 5 C s
26 1.191446 1 O dxz 19 -1.155742 1 O dxy
20 -1.141602 1 O dxz 25 1.147116 1 O dxy
Vector 347 Occ=0.000000D+00 E= 8.557159D+00
MO Center= 1.7D+00, 5.6D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.351167 8 C s 238 3.045134 9 C s
151 2.989964 6 C s 180 2.993300 7 C s
267 2.965216 10 C s 122 2.340588 5 C s
213 2.303094 8 C s 126 2.100291 5 C s
155 1.843804 6 C s 184 1.839742 7 C s
Vector 348 Occ=0.000000D+00 E= 8.692431D+00
MO Center= 1.5D+00, 5.2D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.595172 7 C s 267 -3.515284 10 C s
151 3.484662 6 C s 238 -3.495194 9 C s
184 2.746450 7 C s 242 -2.669076 9 C s
271 -2.451839 10 C s 155 2.377234 6 C s
284 1.624802 10 C dzz 195 -1.615635 7 C dyy
Vector 349 Occ=0.000000D+00 E= 8.703090D+00
MO Center= 1.3D+00, 4.6D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.453254 5 C s 209 -3.761582 8 C s
126 3.281131 5 C s 213 -3.096805 8 C s
217 -2.380690 8 C s 267 2.315957 10 C s
151 2.246311 6 C s 139 -2.034682 5 C dzz
134 -2.002944 5 C dxx 137 -1.993907 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.817268D+00
MO Center= -1.6D+00, -1.5D+00, 2.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.747357 2 C s 35 5.750051 2 C s
47 -3.152269 2 C dxx 52 -3.163109 2 C dzz
50 -3.135145 2 C dyy 53 -2.960772 2 C dxx
58 -2.940948 2 C dzz 56 -2.869695 2 C dyy
43 2.719899 2 C s 217 2.673471 8 C s
Vector 351 Occ=0.000000D+00 E= 8.852688D+00
MO Center= -1.1D+00, -7.5D-02, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.310631 3 C s 64 5.995631 3 C s
79 -2.979730 3 C dyy 76 -2.957767 3 C dxx
81 -2.957069 3 C dzz 85 -2.574208 3 C dyy
87 -2.466560 3 C dzz 82 -2.425111 3 C dxx
72 -1.900733 3 C s 130 -1.781409 5 C s
Vector 352 Occ=0.000000D+00 E= 8.942837D+00
MO Center= 1.6D+00, 4.3D-01, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.300783 9 C s 217 6.086418 8 C s
155 5.342784 6 C s 246 -5.241661 9 C s
213 -4.375328 8 C s 130 4.139431 5 C s
275 -4.016170 10 C s 126 -3.814670 5 C s
238 3.169046 9 C s 131 2.959216 5 C px
Vector 353 Occ=0.000000D+00 E= 8.945784D+00
MO Center= 1.4D+00, 5.9D-01, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.551916 8 C s 184 5.989733 7 C s
188 -5.665589 7 C s 130 5.516028 5 C s
271 5.117901 10 C s 213 -4.530904 8 C s
126 -4.313930 5 C s 159 -4.083520 6 C s
68 3.376815 3 C s 190 3.154286 7 C py
Vector 354 Occ=0.000000D+00 E= 9.057245D+00
MO Center= 1.3D+00, 5.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.187626 5 C s 155 -6.867832 6 C s
271 -6.449769 10 C s 184 6.264932 7 C s
242 6.028807 9 C s 213 -5.670640 8 C s
68 -2.513400 3 C s 151 -2.409906 6 C s
122 2.304779 5 C s 180 2.310698 7 C s
Vector 355 Occ=0.000000D+00 E= 1.777262D+01
MO Center= -2.9D+00, -1.3D+00, -7.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.134216 1 O s 10 5.690330 1 O s
14 -3.125351 1 O s 43 3.102927 2 C s
18 -3.055662 1 O dxx 21 -3.056466 1 O dyy
23 -3.064790 1 O dzz 97 -2.956067 4 O s
93 -2.910658 4 O s 24 -2.527706 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.782847D+01
MO Center= -2.2D+00, 4.2D-01, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.965046 4 O s 97 6.887380 4 O s
43 3.748170 2 C s 105 -3.067437 4 O dxx
108 -3.062030 4 O dyy 110 -3.060436 4 O dzz
6 3.019283 1 O s 116 -2.630967 4 O dzz
111 -2.577433 4 O dxx 114 -2.583061 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.449929D+01
MO Center= 1.5D+00, 4.8D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.774416 7 C s 242 2.702740 9 C s
151 2.671095 6 C s 238 2.656188 9 C s
180 2.631491 7 C s 209 2.608106 8 C s
267 2.459362 10 C s 39 2.271354 2 C s
155 2.253806 6 C s 234 -2.060479 9 C s
Vector 358 Occ=0.000000D+00 E= 3.553909D+01
MO Center= -2.4D-01, -5.7D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.621013 2 C s 68 4.411678 3 C s
213 -4.427489 8 C s 217 4.402703 8 C s
35 4.102769 2 C s 43 3.718021 2 C s
159 -3.315906 6 C s 31 -3.213340 2 C s
209 -3.064869 8 C s 64 2.775462 3 C s
Vector 359 Occ=0.000000D+00 E= 3.568814D+01
MO Center= -1.4D-01, -1.6D-01, 8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.696099 2 C s 68 -5.651795 3 C s
155 -3.966888 6 C s 217 -3.424236 8 C s
213 3.282935 8 C s 64 -2.564698 3 C s
31 -2.505925 2 C s 35 2.511647 2 C s
60 2.385275 3 C s 209 2.371065 8 C s
Vector 360 Occ=0.000000D+00 E= 3.581013D+01
MO Center= 2.2D+00, 4.8D-01, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.777572 9 C s 184 -5.604886 7 C s
238 4.100731 9 C s 180 -3.642138 7 C s
246 -3.605190 9 C s 234 -3.368077 9 C s
176 2.886738 7 C s 155 2.702334 6 C s
256 -2.704113 9 C dxx 248 -2.483353 9 C py
Vector 361 Occ=0.000000D+00 E= 3.591531D+01
MO Center= 9.5D-01, 5.6D-02, -6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.536996 8 C s 271 6.089071 10 C s
188 -5.097987 7 C s 184 4.869686 7 C s
130 4.367299 5 C s 43 -4.082009 2 C s
267 3.683526 10 C s 155 -3.613541 6 C s
213 -3.498592 8 C s 263 -3.141340 10 C s
Vector 362 Occ=0.000000D+00 E= 3.600703D+01
MO Center= 4.3D-01, 5.8D-01, 2.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.179940 8 C s 130 7.031218 5 C s
213 -5.233456 8 C s 246 -4.743764 9 C s
126 -4.331129 5 C s 159 -4.343558 6 C s
275 -4.307906 10 C s 72 3.882276 3 C s
242 3.726704 9 C s 155 3.699453 6 C s
Vector 363 Occ=0.000000D+00 E= 3.618602D+01
MO Center= 4.9D-01, 2.1D-01, -7.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.882090 5 C s 217 -5.305560 8 C s
122 4.295861 5 C s 68 -3.606413 3 C s
118 -3.173549 5 C s 143 -2.734906 5 C dyy
267 2.635313 10 C s 130 -2.565152 5 C s
151 2.512297 6 C s 159 2.279100 6 C s
Vector 364 Occ=0.000000D+00 E= 3.664423D+01
MO Center= 1.2D+00, 3.9D-01, -8.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.321345 5 C s 155 -5.023890 6 C s
271 -4.632846 10 C s 68 -3.890402 3 C s
184 3.793209 7 C s 242 3.674244 9 C s
267 -3.633530 10 C s 180 3.465962 7 C s
151 -3.225942 6 C s 238 3.241006 9 C s
Vector 365 Occ=0.000000D+00 E= 6.740874D+01
MO Center= -3.0D+00, -1.5D+00, -1.1D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.968080 1 O s 6 5.171165 1 O s
2 -4.206234 1 O s 43 3.887602 2 C s
14 -3.578910 1 O s 1 2.620962 1 O s
24 -2.429417 1 O dxx 27 -2.402194 1 O dyy
29 -2.385503 1 O dzz 18 -2.280070 1 O dxx
Vector 366 Occ=0.000000D+00 E= 6.748819D+01
MO Center= -2.2D+00, 6.1D-01, 2.8D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.317687 4 O s 93 4.983968 4 O s
89 -4.213382 4 O s 43 3.714141 2 C s
88 2.622268 4 O s 116 -2.527236 4 O dzz
111 -2.490712 4 O dxx 114 -2.491746 4 O dyy
105 -2.297800 4 O dxx 108 -2.295852 4 O dyy
center of mass
--------------
x = -0.04757301 y = 0.01973251 z = -0.00365924
moments of inertia (a.u.)
------------------
752.268944150535 -584.361543467972 153.608503156070
-584.361543467972 2052.808236700191 3.656213436059
153.608503156070 3.656213436059 2744.020093479180
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.408282 0.578047 0.578047 0.252188
1 0 1 0 -0.127510 0.149944 0.149944 -0.427398
1 0 0 1 0.280784 0.073995 0.073995 0.132794
2 2 0 0 -44.381110 -570.963517 -570.963517 1097.545924
2 1 1 0 -0.415467 -158.684529 -158.684529 316.953591
2 1 0 1 -3.005599 42.609112 42.609112 -88.223823
2 0 2 0 -42.149752 -227.496367 -227.496367 412.842983
2 0 1 1 -1.191306 1.669193 1.669193 -4.529693
2 0 0 2 -45.195086 -32.419177 -32.419177 19.643268
Line search:
step= 1.00 grad=-6.3D-04 hess= 1.9D-04 energy= -460.260265 mode=downhill
new step= 1.62 predicted energy= -460.260340
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 O 8.0000 -3.07411791 -1.67055700 -0.13620900
2 C 6.0000 -1.74051968 -1.55662669 0.29941632
3 C 6.0000 -1.25555752 -0.11025829 0.20002265
4 O 8.0000 -2.08566283 0.77655842 0.31379673
5 C 6.0000 0.19614644 0.18763745 0.02653034
6 C 6.0000 0.60182808 1.52561946 0.04801819
7 C 6.0000 1.93548316 1.85755386 -0.10874907
8 C 6.0000 2.88693070 0.85544322 -0.28865142
9 C 6.0000 2.49477947 -0.47798225 -0.31101626
10 C 6.0000 1.15630229 -0.81092841 -0.15393776
11 H 1.0000 -3.58173076 -0.97463111 0.29706363
12 H 1.0000 -1.15638149 -2.24814166 -0.29974769
13 H 1.0000 -1.62272943 -1.84710329 1.35394861
14 H 1.0000 -0.14985869 2.28548483 0.18770221
15 H 1.0000 2.23633951 2.89425730 -0.09220226
16 H 1.0000 3.92830169 1.11393251 -0.41175471
17 H 1.0000 3.22737545 -1.25769366 -0.45369793
18 H 1.0000 0.86866902 -1.85086469 -0.17812008
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 483.4469544336
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2345093281 -0.4043981649 0.1770513675
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.92165E-07
Largest S eigenvalue : 5.83908E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.92D-07 2.13D-06 2.99D-06 5.84D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 1687.4
Time prior to 1st pass: 1687.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2602622078 -9.44D+02 1.51D-04 6.06D-04 1721.6
d= 0,ls=0.0,diis 2 -460.2603385822 -7.64D-05 2.12D-05 2.72D-05 1755.9
d= 0,ls=0.0,diis 3 -460.2603367877 1.79D-06 1.49D-05 4.53D-05 1789.5
d= 0,ls=0.0,diis 4 -460.2603413369 -4.55D-06 2.44D-06 1.52D-06 1823.1
d= 0,ls=0.0,diis 5 -460.2603414514 -1.15D-07 1.05D-06 4.70D-07 1856.2
Total DFT energy = -460.260341451409
One electron energy = -1582.458525750146
Coulomb energy = 702.394848993976
Exchange-Corr. energy = -63.643619128792
Nuclear repulsion energy = 483.446954433553
Numeric. integr. density = 71.999970087613
Total iterative time = 168.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913504D+01
MO Center= -3.1D+00, -1.7D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552706 1 O s 2 0.463314 1 O s
10 0.034283 1 O s 43 0.026207 2 C s
Vector 2 Occ=2.000000D+00 E=-1.913188D+01
MO Center= -2.1D+00, 7.8D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552674 4 O s 89 0.463340 4 O s
97 0.041917 4 O s
Vector 3 Occ=2.000000D+00 E=-1.027656D+01
MO Center= -1.3D+00, -1.1D-01, 2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565235 3 C s 60 0.452996 3 C s
68 0.059296 3 C s 64 0.034182 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023713D+01
MO Center= -1.7D+00, -1.6D+00, 3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565286 2 C s 31 0.452966 2 C s
39 0.068419 2 C s 43 0.037109 2 C s
35 0.030339 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020580D+01
MO Center= 2.7D-01, 1.2D-01, 1.4D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.544307 5 C s 118 0.435843 5 C s
262 0.151134 10 C s 263 0.121084 10 C s
126 0.050386 5 C s 217 -0.038124 8 C s
122 0.035052 5 C s 130 -0.034987 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020470D+01
MO Center= 1.1D+00, -7.4D-01, -1.4D-01, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.543845 10 C s 263 0.435581 10 C s
117 -0.151223 5 C s 118 -0.121067 5 C s
267 0.039311 10 C s 271 0.038517 10 C s
217 0.032275 8 C s 188 -0.028036 7 C s
233 0.027930 9 C s 130 0.026577 5 C s
Vector 7 Occ=2.000000D+00 E=-1.020237D+01
MO Center= 2.9D+00, 8.5D-01, -2.9D-01, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562441 8 C s 205 0.450630 8 C s
213 0.052310 8 C s 217 -0.051385 8 C s
233 0.046328 9 C s 209 0.037816 8 C s
234 0.037215 9 C s 130 -0.033790 5 C s
175 0.029621 7 C s
Vector 8 Occ=2.000000D+00 E=-1.019880D+01
MO Center= 2.5D+00, -4.7D-01, -3.1D-01, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562461 9 C s 234 0.450618 9 C s
242 0.050965 9 C s 204 -0.046160 8 C s
238 0.037123 9 C s 205 -0.036898 8 C s
217 0.033004 8 C s 262 -0.028307 10 C s
Vector 9 Occ=2.000000D+00 E=-1.019714D+01
MO Center= 1.5D+00, 1.7D+00, -5.3D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.452524 7 C s 176 0.362610 7 C s
146 0.337231 6 C s 147 0.270221 6 C s
184 0.041751 7 C s 217 0.035771 8 C s
180 0.028951 7 C s 204 -0.025274 8 C s
Vector 10 Occ=2.000000D+00 E=-1.019650D+01
MO Center= 1.1D+00, 1.6D+00, -8.1D-03, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.453159 6 C s 147 0.362909 6 C s
175 -0.337121 7 C s 176 -0.269995 7 C s
155 0.038767 6 C s 246 -0.032788 9 C s
151 0.031968 6 C s 184 -0.031440 7 C s
Vector 11 Occ=2.000000D+00 E=-1.066033D+00
MO Center= -2.0D+00, 7.6D-02, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.417569 4 O s 97 0.291464 4 O s
6 0.212651 1 O s 64 0.204206 3 C s
89 -0.143824 4 O s 10 0.135842 1 O s
35 0.105887 2 C s 88 -0.093381 4 O s
60 -0.089319 3 C s 68 0.082983 3 C s
Vector 12 Occ=2.000000D+00 E=-1.027318D+00
MO Center= -2.7D+00, -1.1D+00, 5.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.466935 1 O s 10 0.293550 1 O s
93 -0.230422 4 O s 97 -0.161237 4 O s
2 -0.156624 1 O s 35 0.120085 2 C s
1 -0.101556 1 O s 291 0.081268 11 H s
64 -0.078974 3 C s 89 0.078619 4 O s
Vector 13 Occ=2.000000D+00 E=-8.842028D-01
MO Center= 1.4D+00, 4.5D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.220229 10 C s 122 0.218151 5 C s
151 0.205641 6 C s 209 0.201925 8 C s
238 0.199860 9 C s 180 0.193588 7 C s
118 -0.082815 5 C s 126 0.080970 5 C s
263 -0.080024 10 C s 147 -0.074961 6 C s
Vector 14 Occ=2.000000D+00 E=-7.899235D-01
MO Center= 9.4D-01, 2.8D-01, -5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.263187 5 C s 209 -0.252742 8 C s
180 -0.186420 7 C s 64 0.157046 3 C s
267 0.142177 10 C s 238 -0.120511 9 C s
35 0.113465 2 C s 93 -0.113021 4 O s
97 -0.103705 4 O s 118 -0.098537 5 C s
Vector 15 Occ=2.000000D+00 E=-7.730396D-01
MO Center= 1.5D+00, 5.0D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278411 6 C s 238 -0.272507 9 C s
267 -0.222838 10 C s 180 0.218785 7 C s
242 -0.104139 9 C s 147 -0.103122 6 C s
234 0.101521 9 C s 155 0.096969 6 C s
263 0.082405 10 C s 176 -0.081395 7 C s
Vector 16 Occ=2.000000D+00 E=-7.281438D-01
MO Center= -9.6D-01, -8.3D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.355544 2 C s 64 0.167862 3 C s
6 -0.152426 1 O s 209 0.142850 8 C s
31 -0.123432 2 C s 43 -0.115065 2 C s
267 -0.112134 10 C s 10 -0.110643 1 O s
39 0.101939 2 C s 66 -0.102313 3 C py
Vector 17 Occ=2.000000D+00 E=-6.477000D-01
MO Center= 7.8D-01, 1.8D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.229757 8 C s 122 0.183467 5 C s
267 -0.169229 10 C s 64 0.159069 3 C s
35 -0.140840 2 C s 180 -0.132146 7 C s
43 0.113412 2 C s 65 0.103012 3 C px
151 -0.100471 6 C s 217 -0.096368 8 C s
Vector 18 Occ=2.000000D+00 E=-6.284366D-01
MO Center= 1.3D+00, 4.0D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.224236 9 C s 151 0.220248 6 C s
180 -0.185260 7 C s 267 -0.184074 10 C s
124 0.133757 5 C py 211 -0.127802 8 C py
120 0.095009 5 C py 207 -0.091695 8 C py
268 0.089347 10 C px 181 -0.086163 7 C px
Vector 19 Occ=2.000000D+00 E=-5.768926D-01
MO Center= 3.2D-02, -1.1D-01, -1.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.231459 3 C s 93 -0.132267 4 O s
123 -0.127702 5 C px 97 -0.124533 4 O s
7 -0.114891 1 O px 122 -0.105928 5 C s
238 0.105692 9 C s 153 0.103931 6 C py
37 0.101860 2 C py 209 -0.095797 8 C s
Vector 20 Occ=2.000000D+00 E=-5.482228D-01
MO Center= -2.8D-01, -2.9D-01, 2.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210356 2 C s 37 -0.129977 2 C py
74 0.124185 3 C py 8 -0.106538 1 O py
73 0.103566 3 C px 7 0.099642 1 O px
66 0.096906 3 C py 269 -0.095698 10 C py
362 0.092824 18 H s 65 0.090415 3 C px
Vector 21 Occ=2.000000D+00 E=-5.155602D-01
MO Center= -6.1D-01, -3.5D-01, 1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.150626 3 C s 7 0.135629 1 O px
38 -0.132053 2 C pz 97 -0.122941 4 O s
210 -0.111605 8 C px 93 -0.107588 4 O s
312 -0.107343 13 H s 43 -0.103418 2 C s
292 -0.099397 11 H s 342 -0.096579 16 H s
Vector 22 Occ=2.000000D+00 E=-4.910965D-01
MO Center= -2.8D-01, -3.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.227372 2 C s 130 -0.157980 5 C s
38 0.145800 2 C pz 312 0.130718 13 H s
73 0.125494 3 C px 74 0.117728 3 C py
268 0.114390 10 C px 37 -0.102988 2 C py
34 0.101295 2 C pz 181 0.100533 7 C px
Vector 23 Occ=2.000000D+00 E=-4.815809D-01
MO Center= 2.0D-01, 1.5D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.181614 2 C s 97 0.137567 4 O s
93 0.134845 4 O s 95 0.132385 4 O py
211 -0.124939 8 C py 65 0.123597 3 C px
124 -0.120915 5 C py 74 0.109406 3 C py
152 0.109904 6 C px 239 0.100418 9 C px
Vector 24 Occ=2.000000D+00 E=-4.695650D-01
MO Center= 7.0D-01, -2.8D-02, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.158441 7 C py 122 0.145898 5 C s
269 0.129088 10 C py 332 0.115254 15 H s
36 -0.114169 2 C px 178 0.112257 7 C py
7 0.111125 1 O px 210 0.105533 8 C px
209 -0.103422 8 C s 302 -0.102081 12 H s
Vector 25 Occ=2.000000D+00 E=-4.540607D-01
MO Center= -9.7D-02, 1.8D-02, 9.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.146860 4 O px 240 0.146219 9 C py
153 0.144284 6 C py 97 -0.129535 4 O s
211 -0.123476 8 C py 124 -0.121849 5 C py
98 0.109255 4 O px 66 0.107139 3 C py
90 0.103018 4 O px 236 0.103330 9 C py
Vector 26 Occ=2.000000D+00 E=-4.464492D-01
MO Center= 1.1D+00, 4.9D-01, -7.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.157958 6 C px 239 0.156379 9 C px
322 -0.128437 14 H s 269 -0.119514 10 C py
352 0.117948 17 H s 182 -0.114659 7 C py
148 0.110394 6 C px 235 0.109720 9 C px
153 -0.104382 6 C py 268 -0.101691 10 C px
Vector 27 Occ=2.000000D+00 E=-4.295759D-01
MO Center= -9.7D-01, -2.2D-01, 9.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152357 1 O px 95 0.149637 4 O py
97 0.148020 4 O s 94 -0.134788 4 O px
302 -0.129381 12 H s 36 -0.128724 2 C px
217 0.123977 8 C s 65 0.121584 3 C px
11 0.113136 1 O px 91 0.106460 4 O py
Vector 28 Occ=2.000000D+00 E=-4.128560D-01
MO Center= -6.4D-01, -1.0D-01, 5.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.178334 4 O pz 67 0.151331 3 C pz
100 0.151628 4 O pz 125 0.140299 5 C pz
9 -0.133579 1 O pz 92 0.121396 4 O pz
13 -0.109307 1 O pz 63 0.101207 3 C pz
154 0.100947 6 C pz 71 0.097756 3 C pz
Vector 29 Occ=2.000000D+00 E=-3.853945D-01
MO Center= 1.2D+00, 3.6D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.128983 7 C px 210 -0.123713 8 C px
239 0.123229 9 C px 152 -0.114929 6 C px
342 -0.114373 16 H s 268 -0.103080 10 C px
8 0.100289 1 O py 341 -0.099832 16 H s
10 -0.092447 1 O s 177 0.092201 7 C px
Vector 30 Occ=2.000000D+00 E=-3.793891D-01
MO Center= 5.4D-01, 4.5D-01, -5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.184436 4 O pz 100 0.157220 4 O pz
92 0.125507 4 O pz 241 -0.123981 9 C pz
183 -0.119978 7 C pz 67 0.118370 3 C pz
212 -0.109021 8 C pz 152 -0.106465 6 C px
210 -0.104483 8 C px 270 -0.086341 10 C pz
Vector 31 Occ=2.000000D+00 E=-3.685036D-01
MO Center= 1.0D+00, 4.9D-01, -8.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.144311 5 C py 211 -0.140717 8 C py
153 -0.133449 6 C py 182 0.130648 7 C py
240 0.123326 9 C py 322 -0.118221 14 H s
269 -0.115618 10 C py 352 -0.105774 17 H s
120 0.102432 5 C py 207 -0.100817 8 C py
Vector 32 Occ=2.000000D+00 E=-3.526703D-01
MO Center= -1.8D+00, -9.5D-01, -4.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.218192 1 O py 10 -0.188674 1 O s
72 -0.179539 3 C s 12 0.174262 1 O py
4 0.152196 1 O py 9 0.141832 1 O pz
217 0.140989 8 C s 96 0.130727 4 O pz
302 0.124247 12 H s 6 -0.123592 1 O s
Vector 33 Occ=2.000000D+00 E=-3.022330D-01
MO Center= -2.5D+00, -1.0D+00, 8.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276921 1 O pz 13 0.249861 1 O pz
8 -0.203330 1 O py 12 -0.193780 1 O py
5 0.190751 1 O pz 94 -0.153393 4 O px
98 -0.145024 4 O px 4 -0.140023 1 O py
95 -0.139936 4 O py 99 -0.130222 4 O py
Vector 34 Occ=2.000000D+00 E=-2.814414D-01
MO Center= 1.3D+00, 5.2D-01, -9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.217641 7 C pz 270 -0.213734 10 C pz
274 -0.180644 10 C pz 187 0.179493 7 C pz
125 -0.155518 5 C pz 212 0.152415 8 C pz
179 0.143072 7 C pz 266 -0.141043 10 C pz
216 0.125125 8 C pz 129 -0.122479 5 C pz
Vector 35 Occ=2.000000D+00 E=-2.782202D-01
MO Center= 1.3D+00, 5.2D-01, -9.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.216388 6 C pz 241 -0.216883 9 C pz
245 -0.182270 9 C pz 158 0.176004 6 C pz
125 0.163946 5 C pz 212 -0.150986 8 C pz
237 -0.142875 9 C pz 150 0.141901 6 C pz
129 0.131239 5 C pz 216 -0.124830 8 C pz
Vector 36 Occ=2.000000D+00 E=-2.677373D-01
MO Center= -1.8D+00, -1.8D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.291059 2 C s 95 0.219038 4 O py
99 0.212822 4 O py 130 -0.209526 5 C s
94 0.208244 4 O px 98 0.203248 4 O px
74 0.174660 3 C py 73 0.171909 3 C px
91 0.154207 4 O py 9 0.149594 1 O pz
Vector 37 Occ=0.000000D+00 E=-8.022121D-02
MO Center= 9.3D-02, 3.1D-01, 6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.293586 5 C pz 71 0.289087 3 C pz
216 0.235777 8 C pz 67 0.232268 3 C pz
100 -0.220834 4 O pz 162 -0.215098 6 C pz
96 -0.200752 4 O pz 220 0.192861 8 C pz
278 -0.187269 10 C pz 72 0.180438 3 C s
Vector 38 Occ=0.000000D+00 E=-3.458481D-02
MO Center= 1.5D+00, 4.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.488537 10 C pz 249 -0.437397 9 C pz
191 0.404809 7 C pz 162 -0.330404 6 C pz
274 0.314448 10 C pz 187 0.309240 7 C pz
245 -0.298867 9 C pz 158 -0.291784 6 C pz
43 0.232698 2 C s 183 0.210513 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.524285D-02
MO Center= 2.1D+00, -6.8D-01, -7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.497441 2 C s 131 4.459806 5 C px
217 3.781421 8 C s 130 3.342421 5 C s
72 2.387764 3 C s 159 -2.253922 6 C s
246 -2.015391 9 C s 354 -1.922116 17 H s
188 -1.541077 7 C s 247 1.307993 9 C px
Vector 40 Occ=0.000000D+00 E=-1.623366D-03
MO Center= 5.2D-01, -2.0D-01, 4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.111752 2 C s 344 2.052827 16 H s
218 -1.593878 8 C px 188 -1.504559 7 C s
314 -1.480784 13 H s 334 1.274582 15 H s
277 -0.970604 10 C py 364 -0.801841 18 H s
159 -0.773264 6 C s 304 -0.771022 12 H s
Vector 41 Occ=0.000000D+00 E= 4.423443D-03
MO Center= 1.1D+00, 3.6D-01, 4.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.483270 7 C s 334 -2.489493 15 H s
246 -2.428390 9 C s 354 2.178447 17 H s
247 -1.903204 9 C px 364 1.899813 18 H s
217 1.751144 8 C s 275 -1.676886 10 C s
190 1.568563 7 C py 219 -1.535681 8 C py
Vector 42 Occ=0.000000D+00 E= 1.395090D-02
MO Center= 1.5D+00, 5.6D-01, 9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.116356 5 C s 246 -3.018688 9 C s
131 2.750807 5 C px 344 2.510370 16 H s
218 -2.250827 8 C px 72 2.218117 3 C s
334 -2.064524 15 H s 277 -1.859456 10 C py
364 -1.847498 18 H s 190 1.797959 7 C py
Vector 43 Occ=0.000000D+00 E= 2.011651D-02
MO Center= -1.0D+00, -1.9D-01, 9.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 -3.079891 18 H s 130 3.030526 5 C s
72 2.860852 3 C s 246 -2.849236 9 C s
131 2.569160 5 C px 277 -2.471338 10 C py
334 -2.028626 15 H s 188 -1.867670 7 C s
344 1.825383 16 H s 73 1.683972 3 C px
Vector 44 Occ=0.000000D+00 E= 2.398586D-02
MO Center= -9.3D-02, -1.1D+00, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.390669 2 C s 314 -3.557975 13 H s
304 3.390670 12 H s 130 -2.913018 5 C s
218 2.521198 8 C px 344 -2.470247 16 H s
217 -2.028209 8 C s 46 1.933862 2 C pz
73 1.878016 3 C px 74 1.756250 3 C py
Vector 45 Occ=0.000000D+00 E= 2.922046D-02
MO Center= 1.3D+00, -1.0D-01, -1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.369258 9 C s 130 -5.460649 5 C s
161 -4.981225 6 C py 131 -4.786529 5 C px
354 4.525608 17 H s 324 4.450248 14 H s
248 4.314362 9 C py 72 -4.242396 3 C s
344 -3.340286 16 H s 218 3.120853 8 C px
Vector 46 Occ=0.000000D+00 E= 4.195143D-02
MO Center= 7.4D-01, 2.9D-01, -7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.046566 9 C s 72 -7.928667 3 C s
130 -7.306306 5 C s 131 -7.208975 5 C px
161 -5.304955 6 C py 188 3.824762 7 C s
159 3.683053 6 C s 43 -3.515622 2 C s
275 3.210258 10 C s 334 -3.078989 15 H s
Vector 47 Occ=0.000000D+00 E= 5.198872D-02
MO Center= 9.1D-01, 1.1D+00, -5.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.884979 5 C s 217 11.355402 8 C s
188 -9.156896 7 C s 159 -7.449548 6 C s
131 6.730606 5 C px 72 6.526683 3 C s
190 6.373636 7 C py 334 -5.507843 15 H s
246 -5.262621 9 C s 275 -4.837105 10 C s
Vector 48 Occ=0.000000D+00 E= 5.771721D-02
MO Center= 1.5D+00, 9.8D-02, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.928244 18 H s 354 -2.841894 17 H s
130 -2.766476 5 C s 188 2.748836 7 C s
277 2.744078 10 C py 43 2.384250 2 C s
72 -2.311363 3 C s 248 -2.191450 9 C py
314 -2.064979 13 H s 131 -1.738533 5 C px
Vector 49 Occ=0.000000D+00 E= 6.354345D-02
MO Center= 3.4D-01, -8.1D-01, -8.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.975332 2 C s 364 6.955647 18 H s
217 6.457002 8 C s 354 -5.125341 17 H s
275 -5.063631 10 C s 304 -4.800031 12 H s
248 -4.599262 9 C py 159 -3.846612 6 C s
131 3.642025 5 C px 277 3.512998 10 C py
Vector 50 Occ=0.000000D+00 E= 7.202405D-02
MO Center= -4.9D-01, -8.2D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.619661 2 C s 131 11.337285 5 C px
159 -6.411400 6 C s 74 5.311875 3 C py
217 5.061057 8 C s 246 -5.044106 9 C s
188 -4.867236 7 C s 45 4.596635 2 C py
73 3.535176 3 C px 130 3.510630 5 C s
Vector 51 Occ=0.000000D+00 E= 8.201773D-02
MO Center= 9.2D-01, 2.9D-01, -6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.250257 2 C s 131 7.806902 5 C px
74 3.825310 3 C py 72 3.476863 3 C s
246 -3.449958 9 C s 188 -2.813147 7 C s
73 2.711658 3 C px 45 2.597236 2 C py
159 -2.483318 6 C s 364 -2.313637 18 H s
Vector 52 Occ=0.000000D+00 E= 9.684485D-02
MO Center= 7.2D-01, -1.0D-01, 3.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.743609 8 C s 131 14.227503 5 C px
159 -13.698638 6 C s 43 12.919630 2 C s
130 12.767657 5 C s 188 -9.861004 7 C s
275 -8.767468 10 C s 246 -7.114279 9 C s
73 6.872782 3 C px 72 6.271772 3 C s
Vector 53 Occ=0.000000D+00 E= 9.737672D-02
MO Center= 1.3D+00, -6.3D-01, 9.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 10.382871 5 C px 43 9.399103 2 C s
72 8.956455 3 C s 246 -7.539547 9 C s
364 -6.658995 18 H s 130 6.197818 5 C s
73 5.395528 3 C px 277 -4.734697 10 C py
74 4.483094 3 C py 161 3.955655 6 C py
Vector 54 Occ=0.000000D+00 E= 1.006524D-01
MO Center= -1.1D+00, -4.9D-01, 5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.210679 8 C s 130 8.434966 5 C s
275 -7.546267 10 C s 248 -5.825851 9 C py
218 -5.126495 8 C px 159 -4.968247 6 C s
276 -4.257302 10 C px 160 -3.891029 6 C px
354 -3.712336 17 H s 73 -3.112035 3 C px
Vector 55 Occ=0.000000D+00 E= 1.046994D-01
MO Center= 1.2D+00, 4.7D-01, -9.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.018054 6 C s 73 -6.178002 3 C px
43 -5.405760 2 C s 188 5.417538 7 C s
344 -5.293391 16 H s 218 4.464843 8 C px
45 -3.894922 2 C py 275 3.488989 10 C s
304 -2.762546 12 H s 277 2.625229 10 C py
Vector 56 Occ=0.000000D+00 E= 1.098834D-01
MO Center= 1.6D+00, 8.9D-01, -8.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.475734 15 H s 188 -5.589119 7 C s
277 -5.356539 10 C py 190 -5.262566 7 C py
218 -4.460610 8 C px 247 4.262367 9 C px
364 -4.240435 18 H s 72 3.608720 3 C s
344 3.340914 16 H s 130 3.155993 5 C s
Vector 57 Occ=0.000000D+00 E= 1.139013D-01
MO Center= 1.4D+00, 4.3D-02, -1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.335266 5 C s 72 13.842709 3 C s
188 -11.324207 7 C s 246 -10.248895 9 C s
131 9.228484 5 C px 218 -8.464135 8 C px
159 -6.940216 6 C s 344 6.497946 16 H s
277 -6.252191 10 C py 161 6.020184 6 C py
Vector 58 Occ=0.000000D+00 E= 1.153993D-01
MO Center= 1.7D+00, 7.1D-02, -5.2D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 7.967122 7 C py 354 7.561469 17 H s
130 6.466283 5 C s 334 -6.496479 15 H s
217 6.356746 8 C s 43 -5.605702 2 C s
248 5.462834 9 C py 247 -5.254954 9 C px
74 -4.990544 3 C py 132 4.791152 5 C py
Vector 59 Occ=0.000000D+00 E= 1.194316D-01
MO Center= 7.7D-01, -1.3D-01, -6.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.333922 7 C s 219 -10.028352 8 C py
364 10.019781 18 H s 246 -9.249114 9 C s
277 8.669203 10 C py 275 -8.110481 10 C s
248 -7.833019 9 C py 217 6.903223 8 C s
73 -5.902311 3 C px 324 -5.586042 14 H s
Vector 60 Occ=0.000000D+00 E= 1.250604D-01
MO Center= 1.4D+00, -1.9D-02, -5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.103225 9 C s 130 -14.722933 5 C s
217 -13.428779 8 C s 248 10.387108 9 C py
275 9.968888 10 C s 72 -9.102497 3 C s
131 -8.217943 5 C px 161 -7.881194 6 C py
219 7.721611 8 C py 43 6.508681 2 C s
Vector 61 Occ=0.000000D+00 E= 1.291649D-01
MO Center= 7.0D-01, -7.4D-02, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.461125 8 C s 130 19.159225 5 C s
188 -15.372555 7 C s 43 -15.177935 2 C s
218 -12.949629 8 C px 159 -11.811926 6 C s
190 11.172677 7 C py 275 -8.622527 10 C s
73 -7.740878 3 C px 364 -7.321090 18 H s
Vector 62 Occ=0.000000D+00 E= 1.311322D-01
MO Center= 6.1D-01, 9.6D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.487893 9 C s 130 -8.506443 5 C s
43 7.820342 2 C s 219 7.857840 8 C py
275 7.380337 10 C s 217 -6.769282 8 C s
188 -6.661356 7 C s 248 6.308706 9 C py
72 -5.655971 3 C s 189 -4.525323 7 C px
Vector 63 Occ=0.000000D+00 E= 1.361539D-01
MO Center= -7.9D-02, -1.1D+00, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.362334 9 C s 161 -7.876471 6 C py
304 -7.693663 12 H s 72 -6.695988 3 C s
248 6.374877 9 C py 131 -5.454713 5 C px
189 -5.027667 7 C px 130 -5.001255 5 C s
190 5.009989 7 C py 314 4.895644 13 H s
Vector 64 Occ=0.000000D+00 E= 1.413557D-01
MO Center= 1.3D-01, 3.7D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.086862 8 C s 159 -9.814060 6 C s
275 -9.210744 10 C s 72 -7.592184 3 C s
188 -7.562831 7 C s 43 -7.465513 2 C s
190 7.412015 7 C py 161 -7.300886 6 C py
189 -7.244329 7 C px 130 6.690924 5 C s
Vector 65 Occ=0.000000D+00 E= 1.487034D-01
MO Center= 1.7D-01, 7.2D-01, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.624301 2 C s 217 -19.048596 8 C s
246 -14.002106 9 C s 131 11.522267 5 C px
74 11.396752 3 C py 161 11.310758 6 C py
73 10.765002 3 C px 190 -9.123118 7 C py
189 8.393271 7 C px 72 7.682932 3 C s
Vector 66 Occ=0.000000D+00 E= 1.526191D-01
MO Center= 3.3D-01, 4.8D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.306312 2 C s 74 9.574044 3 C py
131 9.174820 5 C px 246 -8.928858 9 C s
73 8.840551 3 C px 161 8.229796 6 C py
45 6.891306 2 C py 190 -6.755862 7 C py
324 -5.576751 14 H s 304 5.402209 12 H s
Vector 67 Occ=0.000000D+00 E= 1.595071D-01
MO Center= 3.4D-01, 3.7D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.941061 8 C s 275 -7.382655 10 C s
43 6.736274 2 C s 159 -5.771486 6 C s
246 -4.600205 9 C s 75 -4.288227 3 C pz
133 3.834300 5 C pz 248 -3.559438 9 C py
278 -3.335158 10 C pz 46 2.690033 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.643333D-01
MO Center= 1.4D-01, -4.4D-01, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.179172 8 C s 188 -7.380242 7 C s
277 5.448686 10 C py 219 5.396078 8 C py
248 -5.386139 9 C py 159 -4.699931 6 C s
275 -4.616151 10 C s 130 4.545220 5 C s
44 4.379365 2 C px 131 4.024930 5 C px
Vector 69 Occ=0.000000D+00 E= 1.676366D-01
MO Center= 1.3D-01, -3.8D-01, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.846943 8 C s 246 -21.268170 9 C s
275 -19.958348 10 C s 43 19.792825 2 C s
159 -13.917657 6 C s 219 -10.631075 8 C py
74 9.203400 3 C py 248 -9.243042 9 C py
188 9.035448 7 C s 247 -7.697456 9 C px
Vector 70 Occ=0.000000D+00 E= 1.689325D-01
MO Center= 1.6D+00, 7.9D-01, -1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.581186 2 C s 217 -15.493833 8 C s
188 12.245669 7 C s 246 -10.175519 9 C s
189 9.981093 7 C px 131 8.591064 5 C px
130 -7.869426 5 C s 73 7.787395 3 C px
219 -7.783260 8 C py 334 -7.689851 15 H s
Vector 71 Occ=0.000000D+00 E= 1.781370D-01
MO Center= -7.5D-01, -4.5D-01, -6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.777254 2 C s 159 -13.429011 6 C s
131 12.220985 5 C px 217 10.694542 8 C s
74 9.955294 3 C py 188 -9.307892 7 C s
73 8.262669 3 C px 275 -6.430116 10 C s
45 4.652621 2 C py 161 4.385581 6 C py
Vector 72 Occ=0.000000D+00 E= 1.850326D-01
MO Center= 1.0D-01, 5.0D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 49.194430 7 C s 130 -40.949693 5 C s
72 -29.368564 3 C s 43 29.207479 2 C s
74 15.396982 3 C py 219 -14.358865 8 C py
248 -14.115801 9 C py 132 -13.475046 5 C py
247 -11.725775 9 C px 276 -11.615372 10 C px
Vector 73 Occ=0.000000D+00 E= 1.872389D-01
MO Center= 7.7D-01, -1.4D+00, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.738324 9 C s 364 18.094405 18 H s
72 -17.654672 3 C s 217 15.465610 8 C s
131 -15.181817 5 C px 277 13.087468 10 C py
189 -12.491578 7 C px 219 10.876533 8 C py
276 -10.846806 10 C px 130 -10.515399 5 C s
Vector 74 Occ=0.000000D+00 E= 2.012698D-01
MO Center= 6.0D-01, -1.6D-02, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 29.232089 9 C s 217 -23.965987 8 C s
275 20.654768 10 C s 43 18.806973 2 C s
219 18.684551 8 C py 130 -17.783735 5 C s
188 -14.739180 7 C s 248 14.352562 9 C py
74 10.863061 3 C py 189 -9.100848 7 C px
Vector 75 Occ=0.000000D+00 E= 2.105620D-01
MO Center= 7.6D-01, 2.5D-02, -6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 59.180358 5 C s 246 -59.055127 9 C s
217 43.664185 8 C s 72 40.611753 3 C s
131 33.657813 5 C px 275 -28.184142 10 C s
159 -20.657592 6 C s 219 -19.983845 8 C py
161 19.760973 6 C py 189 15.947898 7 C px
Vector 76 Occ=0.000000D+00 E= 2.124063D-01
MO Center= 4.6D-01, 1.0D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 42.126509 8 C s 275 -25.853010 10 C s
159 -17.425045 6 C s 246 -12.470208 9 C s
248 -12.131923 9 C py 72 -10.385147 3 C s
247 -9.749535 9 C px 219 -8.891592 8 C py
160 -6.753873 6 C px 43 5.910406 2 C s
Vector 77 Occ=0.000000D+00 E= 2.188246D-01
MO Center= 2.6D-01, -5.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.762127 5 C s 72 15.548898 3 C s
131 12.856473 5 C px 246 -12.241933 9 C s
189 8.264342 7 C px 161 6.370728 6 C py
247 6.158331 9 C px 217 -5.179541 8 C s
132 4.895049 5 C py 159 4.916117 6 C s
Vector 78 Occ=0.000000D+00 E= 2.203933D-01
MO Center= -6.2D-01, -2.5D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.598721 8 C s 159 -22.820985 6 C s
275 -17.371998 10 C s 43 17.191377 2 C s
188 -16.136557 7 C s 131 13.153633 5 C px
130 10.900695 5 C s 190 10.401119 7 C py
160 -10.153824 6 C px 218 -9.669715 8 C px
Vector 79 Occ=0.000000D+00 E= 2.267594D-01
MO Center= -1.5D-01, -3.2D-01, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.713150 2 C s 188 -44.742316 7 C s
131 42.279207 5 C px 159 -41.620601 6 C s
74 26.305999 3 C py 217 23.858382 8 C s
73 21.018855 3 C px 219 17.949532 8 C py
130 16.057216 5 C s 247 14.551593 9 C px
Vector 80 Occ=0.000000D+00 E= 2.376543D-01
MO Center= -5.7D-01, 2.0D-01, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 27.227222 9 C s 43 22.764786 2 C s
72 -20.846108 3 C s 130 -19.708360 5 C s
189 -17.215059 7 C px 217 16.525593 8 C s
74 15.318275 3 C py 159 -15.061464 6 C s
219 14.959000 8 C py 73 11.943924 3 C px
Vector 81 Occ=0.000000D+00 E= 2.603584D-01
MO Center= -6.1D-01, -3.4D-01, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.078807 7 C s 72 -13.173942 3 C s
130 -12.998321 5 C s 276 -7.826288 10 C px
217 7.566701 8 C s 131 -5.784002 5 C px
43 5.674232 2 C s 132 -5.640104 5 C py
248 -5.259559 9 C py 247 -5.013112 9 C px
Vector 82 Occ=0.000000D+00 E= 2.636241D-01
MO Center= 1.6D-01, 5.2D-03, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.579504 8 C s 188 -20.165862 7 C s
190 16.806180 7 C py 159 -14.748745 6 C s
130 12.494431 5 C s 132 10.999403 5 C py
246 10.595428 9 C s 218 -9.395461 8 C px
161 -8.389970 6 C py 74 -8.206945 3 C py
Vector 83 Occ=0.000000D+00 E= 2.639741D-01
MO Center= 1.6D+00, -1.0D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 58.207311 7 C s 246 -38.857354 9 C s
219 -33.197614 8 C py 248 -24.414048 9 C py
275 -22.938898 10 C s 247 -20.525398 9 C px
277 17.686476 10 C py 130 -17.055267 5 C s
189 15.393762 7 C px 218 13.240437 8 C px
Vector 84 Occ=0.000000D+00 E= 2.702661D-01
MO Center= 2.7D-01, -4.9D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 55.411969 8 C s 43 -32.433859 2 C s
130 17.870124 5 C s 276 -17.806504 10 C px
275 -16.885307 10 C s 246 16.345761 9 C s
72 -15.463640 3 C s 189 -14.409726 7 C px
73 -13.818318 3 C px 248 -13.420462 9 C py
Vector 85 Occ=0.000000D+00 E= 2.792282D-01
MO Center= 8.5D-01, 5.6D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -36.218088 9 C s 72 34.198910 3 C s
130 24.569212 5 C s 161 21.895654 6 C py
131 21.227432 5 C px 189 19.122400 7 C px
217 -18.190314 8 C s 73 12.764921 3 C px
219 -12.340535 8 C py 276 12.223036 10 C px
Vector 86 Occ=0.000000D+00 E= 2.817361D-01
MO Center= -8.2D-01, 1.2D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.299583 8 C s 72 -26.593381 3 C s
43 -21.138897 2 C s 188 20.994844 7 C s
73 -20.112634 3 C px 131 -17.049195 5 C px
160 -17.125090 6 C px 74 -16.910731 3 C py
276 -16.791623 10 C px 247 -16.390550 9 C px
Vector 87 Occ=0.000000D+00 E= 2.930299D-01
MO Center= 7.4D-01, 3.3D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.485486 2 C s 188 -17.597056 7 C s
159 -17.166140 6 C s 247 12.940377 9 C px
73 12.189794 3 C px 72 11.754433 3 C s
131 10.815498 5 C px 218 -9.755279 8 C px
74 9.657376 3 C py 160 9.084937 6 C px
Vector 88 Occ=0.000000D+00 E= 3.012826D-01
MO Center= -1.1D+00, 5.2D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.723244 8 C s 43 -19.426180 2 C s
190 14.029288 7 C py 73 -13.714663 3 C px
74 -13.438166 3 C py 246 13.472586 9 C s
72 -12.973736 3 C s 161 -12.111296 6 C py
131 -11.570804 5 C px 276 -8.236162 10 C px
Vector 89 Occ=0.000000D+00 E= 3.072143D-01
MO Center= -8.5D-01, -2.3D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.824620 8 C s 275 -16.568184 10 C s
218 -10.486755 8 C px 248 -9.780989 9 C py
130 9.121119 5 C s 159 -9.072174 6 C s
276 -8.479214 10 C px 219 -8.017534 8 C py
246 -7.544197 9 C s 73 -7.219363 3 C px
Vector 90 Occ=0.000000D+00 E= 3.106158D-01
MO Center= -1.5D+00, -3.6D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -23.492846 9 C s 43 23.116042 2 C s
131 20.671186 5 C px 74 20.010320 3 C py
72 17.689513 3 C s 73 11.116995 3 C px
161 10.329166 6 C py 217 -9.874225 8 C s
276 9.678254 10 C px 160 9.421952 6 C px
Vector 91 Occ=0.000000D+00 E= 3.188309D-01
MO Center= 3.9D-01, 1.0D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.924616 2 C s 188 19.718776 7 C s
246 -17.163496 9 C s 190 -15.413385 7 C py
248 -12.734408 9 C py 130 -12.404903 5 C s
74 9.083897 3 C py 73 8.185368 3 C px
334 7.982078 15 H s 219 -7.638287 8 C py
Vector 92 Occ=0.000000D+00 E= 3.288712D-01
MO Center= -1.9D-02, 2.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.827104 5 C s 246 -18.236821 9 C s
72 15.193384 3 C s 217 12.612786 8 C s
74 -12.255594 3 C py 43 -10.947275 2 C s
219 -10.237614 8 C py 218 -10.076951 8 C px
189 9.814449 7 C px 275 -9.379683 10 C s
Vector 93 Occ=0.000000D+00 E= 3.384127D-01
MO Center= 1.9D-01, 4.3D-01, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.166546 8 C s 248 -23.762312 9 C py
188 20.941876 7 C s 275 -18.827518 10 C s
72 -18.130689 3 C s 276 -18.103944 10 C px
132 -14.451703 5 C py 160 -12.998298 6 C px
277 12.987382 10 C py 74 12.127719 3 C py
Vector 94 Occ=0.000000D+00 E= 3.424040D-01
MO Center= 7.4D-02, 5.2D-02, 4.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.938715 8 C s 246 17.195422 9 C s
72 -15.935684 3 C s 159 -13.975607 6 C s
218 -13.740470 8 C px 161 -13.170698 6 C py
190 13.002544 7 C py 276 -11.012409 10 C px
277 -10.689571 10 C py 189 -10.455604 7 C px
Vector 95 Occ=0.000000D+00 E= 3.515294D-01
MO Center= -3.3D-02, -4.2D-02, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.017350 2 C s 217 -22.562074 8 C s
74 22.407603 3 C py 130 -20.467638 5 C s
73 18.864886 3 C px 161 11.666827 6 C py
276 10.001756 10 C px 132 -8.886485 5 C py
190 -8.529906 7 C py 248 7.074656 9 C py
Vector 96 Occ=0.000000D+00 E= 3.614939D-01
MO Center= -5.3D-01, -3.7D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.570533 8 C s 72 -29.451403 3 C s
276 -17.526538 10 C px 160 -16.374437 6 C px
275 -14.919805 10 C s 246 13.850998 9 C s
161 -12.677936 6 C py 73 -12.257857 3 C px
190 11.389100 7 C py 248 -10.061499 9 C py
Vector 97 Occ=0.000000D+00 E= 3.738601D-01
MO Center= -3.6D-01, -3.7D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.802593 2 C s 246 6.471072 9 C s
74 6.145095 3 C py 159 -5.559111 6 C s
190 5.252402 7 C py 219 5.261688 8 C py
188 -4.914215 7 C s 131 4.459778 5 C px
213 4.246261 8 C s 247 4.265354 9 C px
Vector 98 Occ=0.000000D+00 E= 3.850994D-01
MO Center= -1.4D+00, 1.8D-01, -6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.591395 8 C s 159 -16.872073 6 C s
73 12.647840 3 C px 131 12.358310 5 C px
275 -11.796485 10 C s 74 10.921272 3 C py
246 -10.852166 9 C s 43 10.475662 2 C s
130 9.814542 5 C s 14 9.552663 1 O s
Vector 99 Occ=0.000000D+00 E= 3.972307D-01
MO Center= -2.2D+00, -1.2D+00, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.651042 2 C s 74 17.339505 3 C py
130 -16.125250 5 C s 73 14.825448 3 C px
131 13.728008 5 C px 159 -11.279355 6 C s
14 -11.105050 1 O s 304 -8.546024 12 H s
364 7.542965 18 H s 188 5.967268 7 C s
Vector 100 Occ=0.000000D+00 E= 4.103684D-01
MO Center= 1.5D+00, 3.5D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.927300 5 C s 131 27.753074 5 C px
246 -27.027021 9 C s 72 21.630708 3 C s
217 18.697930 8 C s 161 14.945250 6 C py
159 -13.610158 6 C s 275 -11.765035 10 C s
248 -10.182106 9 C py 188 -9.947027 7 C s
Vector 101 Occ=0.000000D+00 E= 4.301647D-01
MO Center= 7.8D-01, 2.2D-01, -8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.931905 2 C s 246 -9.121179 9 C s
131 6.697446 5 C px 271 6.433597 10 C s
132 5.914075 5 C py 155 -5.604851 6 C s
276 4.761129 10 C px 44 4.440193 2 C px
184 -4.461091 7 C s 101 3.960307 4 O s
Vector 102 Occ=0.000000D+00 E= 4.381698D-01
MO Center= 1.8D+00, 4.1D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.197207 2 C s 217 -11.505545 8 C s
72 9.837269 3 C s 276 9.877753 10 C px
73 7.200544 3 C px 74 7.141645 3 C py
188 -6.913824 7 C s 131 6.798372 5 C px
160 6.832175 6 C px 275 6.222417 10 C s
Vector 103 Occ=0.000000D+00 E= 4.448672D-01
MO Center= 1.1D+00, 4.8D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -11.085797 8 C s 43 10.863660 2 C s
130 -8.722424 5 C s 74 7.449441 3 C py
364 6.395255 18 H s 188 5.356753 7 C s
73 4.850687 3 C px 126 4.720635 5 C s
161 4.404357 6 C py 277 3.844483 10 C py
Vector 104 Occ=0.000000D+00 E= 4.536412D-01
MO Center= 8.2D-01, 3.8D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.770886 5 C px 14 -4.650037 1 O s
39 4.253631 2 C s 246 -3.711238 9 C s
73 -3.401715 3 C px 43 3.251926 2 C s
155 -3.212794 6 C s 132 3.190458 5 C py
217 2.876506 8 C s 101 2.757653 4 O s
Vector 105 Occ=0.000000D+00 E= 4.666626D-01
MO Center= -6.6D-01, -4.1D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.707463 7 C s 246 -10.210833 9 C s
39 -7.966225 2 C s 219 -7.145436 8 C py
43 -6.523861 2 C s 159 5.603698 6 C s
189 5.547262 7 C px 190 -5.243925 7 C py
248 -5.115071 9 C py 101 4.978691 4 O s
Vector 106 Occ=0.000000D+00 E= 4.702378D-01
MO Center= -7.5D-01, -7.8D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.190523 2 C s 217 -11.730656 8 C s
130 -11.167141 5 C s 74 9.512525 3 C py
73 7.703726 3 C px 68 7.124537 3 C s
45 6.272393 2 C py 304 5.418474 12 H s
188 5.100644 7 C s 218 4.678667 8 C px
Vector 107 Occ=0.000000D+00 E= 4.867645D-01
MO Center= 4.7D-01, 3.7D-01, 7.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -31.449882 5 C s 43 30.902231 2 C s
72 -19.899919 3 C s 188 13.012372 7 C s
74 12.156721 3 C py 246 11.202916 9 C s
277 8.421246 10 C py 189 -7.295459 7 C px
364 7.292144 18 H s 68 7.075621 3 C s
Vector 108 Occ=0.000000D+00 E= 4.939571D-01
MO Center= 8.1D-01, -3.1D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.832560 9 C s 131 -9.616128 5 C px
271 8.247250 10 C s 130 -8.204556 5 C s
217 -8.234413 8 C s 242 -7.581218 9 C s
218 -6.062279 8 C px 364 5.680835 18 H s
72 -5.636320 3 C s 43 -5.121968 2 C s
Vector 109 Occ=0.000000D+00 E= 4.987033D-01
MO Center= 9.4D-01, 4.1D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.813460 8 C s 188 13.231892 7 C s
275 -11.116588 10 C s 72 -9.758274 3 C s
131 -9.785248 5 C px 155 8.562998 6 C s
276 -7.428298 10 C px 248 -6.962723 9 C py
132 -6.922791 5 C py 130 -6.241134 5 C s
Vector 110 Occ=0.000000D+00 E= 5.095568D-01
MO Center= 4.3D-01, -2.1D-02, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.012296 8 C s 74 -11.030909 3 C py
43 -10.699900 2 C s 275 -10.145681 10 C s
130 8.931132 5 C s 188 -8.870386 7 C s
68 -8.143557 3 C s 39 7.441247 2 C s
160 -7.360929 6 C px 271 7.338234 10 C s
Vector 111 Occ=0.000000D+00 E= 5.155520D-01
MO Center= 1.1D+00, 2.2D-01, 4.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.455415 7 C s 43 14.827013 2 C s
130 -14.848232 5 C s 72 -9.352993 3 C s
248 -7.878780 9 C py 277 6.584151 10 C py
219 -6.088638 8 C py 74 5.945972 3 C py
213 5.435915 8 C s 184 -4.798205 7 C s
Vector 112 Occ=0.000000D+00 E= 5.164980D-01
MO Center= 1.7D+00, -5.9D-02, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.839136 7 C s 130 7.412978 5 C s
72 5.898846 3 C s 43 -5.495125 2 C s
277 -4.183284 10 C py 248 3.555350 9 C py
39 -3.183375 2 C s 364 -2.799460 18 H s
275 2.577253 10 C s 131 2.373929 5 C px
Vector 113 Occ=0.000000D+00 E= 5.210167D-01
MO Center= 3.7D-01, 2.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.911620 8 C s 72 -7.181252 3 C s
246 5.810289 9 C s 68 -5.621097 3 C s
190 5.268458 7 C py 275 -5.211707 10 C s
161 -5.112760 6 C py 248 -5.113449 9 C py
39 4.984171 2 C s 43 3.820438 2 C s
Vector 114 Occ=0.000000D+00 E= 5.397859D-01
MO Center= 4.7D-01, 2.2D-01, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.162938 9 C s 72 -4.776165 3 C s
131 -4.129333 5 C px 217 3.818930 8 C s
73 -3.695275 3 C px 68 -3.625690 3 C s
189 -3.266336 7 C px 161 -3.220696 6 C py
276 -2.960853 10 C px 130 -2.716345 5 C s
Vector 115 Occ=0.000000D+00 E= 5.520289D-01
MO Center= -8.5D-01, -9.5D-01, -4.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.019072 2 C s 131 13.491038 5 C px
74 11.413183 3 C py 246 -11.326048 9 C s
73 10.015129 3 C px 39 8.935233 2 C s
72 8.785775 3 C s 159 -7.664857 6 C s
276 5.215378 10 C px 161 5.171268 6 C py
Vector 116 Occ=0.000000D+00 E= 5.618592D-01
MO Center= 7.5D-01, 3.2D-01, 2.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.404886 7 C s 304 3.495227 12 H s
72 -3.053008 3 C s 130 -2.949005 5 C s
75 -2.901472 3 C pz 43 2.858091 2 C s
74 2.704253 3 C py 73 2.431059 3 C px
46 2.375943 2 C pz 45 2.322738 2 C py
Vector 117 Occ=0.000000D+00 E= 5.724700D-01
MO Center= -9.3D-01, -6.2D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.728021 8 C s 39 -12.134312 2 C s
246 10.502414 9 C s 72 -9.028697 3 C s
159 -8.570907 6 C s 188 -7.273963 7 C s
190 6.801060 7 C py 189 -6.678029 7 C px
126 -6.055005 5 C s 161 -5.964602 6 C py
Vector 118 Occ=0.000000D+00 E= 5.825423D-01
MO Center= -8.8D-01, -7.0D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.766020 3 C s 246 -12.798619 9 C s
217 -10.163199 8 C s 130 9.010442 5 C s
68 -8.147931 3 C s 161 7.718827 6 C py
155 7.053576 6 C s 184 -6.690554 7 C s
189 6.347107 7 C px 190 -5.277138 7 C py
Vector 119 Occ=0.000000D+00 E= 5.901510D-01
MO Center= 3.5D-01, 2.5D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.532720 2 C s 74 6.765692 3 C py
159 -6.530976 6 C s 130 -4.554639 5 C s
73 4.282828 3 C px 217 4.198888 8 C s
189 -3.723876 7 C px 39 3.699785 2 C s
72 -3.501989 3 C s 246 3.377805 9 C s
Vector 120 Occ=0.000000D+00 E= 5.970689D-01
MO Center= 5.7D-01, -2.1D-01, 8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.032594 2 C s 217 -17.570656 8 C s
74 11.752648 3 C py 73 11.347246 3 C px
39 10.865925 2 C s 130 -8.690665 5 C s
131 7.849374 5 C px 184 -7.664464 7 C s
213 7.639912 8 C s 160 6.797840 6 C px
Vector 121 Occ=0.000000D+00 E= 6.042877D-01
MO Center= 1.7D-01, -1.2D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.792298 9 C s 43 -12.139330 2 C s
72 -10.962096 3 C s 73 -9.690303 3 C px
74 -9.280771 3 C py 242 -7.691022 9 C s
68 7.492213 3 C s 161 -7.236667 6 C py
131 -7.108439 5 C px 213 5.714462 8 C s
Vector 122 Occ=0.000000D+00 E= 6.106174D-01
MO Center= 1.4D+00, 3.0D-01, -3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.962033 8 C s 213 -11.229778 8 C s
242 8.990766 9 C s 159 -7.838538 6 C s
184 7.789330 7 C s 275 -7.160654 10 C s
72 -6.447495 3 C s 276 -6.370849 10 C px
271 -5.891208 10 C s 189 -5.670377 7 C px
Vector 123 Occ=0.000000D+00 E= 6.203862D-01
MO Center= 1.1D+00, 2.1D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.042314 8 C s 130 21.053474 5 C s
131 16.182646 5 C px 159 -13.800329 6 C s
275 -13.396767 10 C s 188 -11.942218 7 C s
246 -11.146414 9 C s 248 -10.104190 9 C py
242 9.937575 9 C s 68 9.845418 3 C s
Vector 124 Occ=0.000000D+00 E= 6.235483D-01
MO Center= 6.6D-01, -6.0D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.371670 9 C s 188 -15.662872 7 C s
219 14.898211 8 C py 189 -11.517297 7 C px
72 -9.914134 3 C s 247 8.343505 9 C px
275 6.119762 10 C s 218 -5.838711 8 C px
276 -5.797075 10 C px 161 -5.599078 6 C py
Vector 125 Occ=0.000000D+00 E= 6.337183D-01
MO Center= 1.3D+00, 1.7D-01, -2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.701183 8 C s 159 -14.490194 6 C s
188 -12.087228 7 C s 275 -10.857273 10 C s
184 10.801296 7 C s 213 -9.317808 8 C s
271 8.960802 10 C s 130 8.732213 5 C s
131 7.304591 5 C px 189 -6.318879 7 C px
Vector 126 Occ=0.000000D+00 E= 6.373555D-01
MO Center= 1.1D+00, 2.9D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.834478 2 C s 217 21.700866 8 C s
159 -19.193171 6 C s 131 14.402772 5 C px
275 -12.554827 10 C s 246 -12.109378 9 C s
213 -11.502278 8 C s 74 10.138115 3 C py
73 10.049246 3 C px 188 -9.101956 7 C s
Vector 127 Occ=0.000000D+00 E= 6.414533D-01
MO Center= 5.4D-01, -8.6D-02, -7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.732171 7 C s 72 -18.285540 3 C s
217 14.497353 8 C s 219 -12.424040 8 C py
130 -11.743159 5 C s 247 -11.391210 9 C px
248 -11.043859 9 C py 275 -10.921906 10 C s
276 -9.902292 10 C px 271 -9.452768 10 C s
Vector 128 Occ=0.000000D+00 E= 6.505239D-01
MO Center= 9.0D-01, 3.1D-01, 6.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.955476 7 C s 131 -6.807113 5 C px
130 -5.791751 5 C s 155 5.625086 6 C s
72 -5.530531 3 C s 213 -4.212868 8 C s
43 -3.827300 2 C s 184 -3.780254 7 C s
247 -3.755862 9 C px 133 3.351281 5 C pz
Vector 129 Occ=0.000000D+00 E= 6.565252D-01
MO Center= 9.6D-01, -2.6D-01, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.252794 5 C s 217 15.125315 8 C s
188 -14.525147 7 C s 277 -12.014392 10 C py
72 11.719293 3 C s 43 -10.194205 2 C s
126 -9.529173 5 C s 218 -9.495082 8 C px
159 -9.396803 6 C s 213 -8.731017 8 C s
Vector 130 Occ=0.000000D+00 E= 6.712665D-01
MO Center= 1.6D+00, 3.4D-01, -1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.151171 8 C s 130 17.190355 5 C s
43 -12.558640 2 C s 246 -10.491917 9 C s
218 -9.390484 8 C px 275 -9.184509 10 C s
72 7.554043 3 C s 213 -6.872119 8 C s
159 -6.740380 6 C s 188 -5.899151 7 C s
Vector 131 Occ=0.000000D+00 E= 6.724867D-01
MO Center= 1.6D+00, 1.0D+00, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.673830 8 C s 130 39.996325 5 C s
131 27.328994 5 C px 159 -23.073434 6 C s
275 -22.824452 10 C s 188 -21.695902 7 C s
218 -19.427311 8 C px 246 -18.995657 9 C s
190 15.323218 7 C py 72 12.253545 3 C s
Vector 132 Occ=0.000000D+00 E= 6.756125D-01
MO Center= 1.1D+00, 4.7D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.298177 7 C s 184 10.661811 7 C s
248 10.090576 9 C py 242 -9.935914 9 C s
190 9.762995 7 C py 43 -8.549352 2 C s
246 8.379565 9 C s 130 6.072999 5 C s
155 6.031794 6 C s 68 5.541519 3 C s
Vector 133 Occ=0.000000D+00 E= 6.785172D-01
MO Center= 6.4D-01, 8.3D-01, 9.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 20.472980 9 C s 161 -16.156114 6 C py
248 14.392165 9 C py 190 13.667748 7 C py
188 -12.700106 7 C s 155 -10.192902 6 C s
275 9.817029 10 C s 277 -9.619943 10 C py
132 9.299854 5 C py 219 8.909064 8 C py
Vector 134 Occ=0.000000D+00 E= 6.882223D-01
MO Center= 5.7D-01, 1.4D-01, 1.6D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.674689 2 C s 246 8.320749 9 C s
72 -7.390936 3 C s 130 -6.971100 5 C s
126 4.647035 5 C s 190 4.413101 7 C py
161 -4.272018 6 C py 159 -4.156951 6 C s
189 -4.167426 7 C px 242 -3.880236 9 C s
Vector 135 Occ=0.000000D+00 E= 6.984526D-01
MO Center= -1.1D+00, -7.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.901877 2 C s 68 -11.695555 3 C s
39 11.072853 2 C s 72 -9.544121 3 C s
271 -9.317117 10 C s 217 7.963957 8 C s
246 7.469567 9 C s 276 -7.292295 10 C px
161 -5.669550 6 C py 101 5.563131 4 O s
Vector 136 Occ=0.000000D+00 E= 7.062874D-01
MO Center= 4.9D-01, -1.2D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.002488 2 C s 74 15.250199 3 C py
131 13.003496 5 C px 73 12.898352 3 C px
126 -11.436404 5 C s 246 -10.130372 9 C s
217 -9.601092 8 C s 161 8.189719 6 C py
72 6.358296 3 C s 276 5.776211 10 C px
Vector 137 Occ=0.000000D+00 E= 7.194902D-01
MO Center= 5.1D-01, 2.4D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.915234 2 C s 126 -8.726112 5 C s
68 7.896628 3 C s 159 -3.987603 6 C s
73 3.417705 3 C px 131 2.933824 5 C px
217 2.639186 8 C s 74 2.596911 3 C py
188 -2.577350 7 C s 14 -2.503629 1 O s
Vector 138 Occ=0.000000D+00 E= 7.237300D-01
MO Center= 5.9D-01, 3.5D-01, -5.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.299777 9 C s 43 -12.956205 2 C s
72 -9.612353 3 C s 131 -9.372106 5 C px
217 9.260420 8 C s 188 -7.192039 7 C s
39 -6.775538 2 C s 189 -6.767413 7 C px
276 -6.420458 10 C px 219 5.804596 8 C py
Vector 139 Occ=0.000000D+00 E= 7.276809D-01
MO Center= -2.6D-01, 2.5D-01, 1.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.828747 2 C s 217 -10.534126 8 C s
155 9.448218 6 C s 68 -8.677780 3 C s
184 -8.519760 7 C s 126 8.388662 5 C s
271 -8.375450 10 C s 188 8.074669 7 C s
74 7.127462 3 C py 246 -7.143164 9 C s
Vector 140 Occ=0.000000D+00 E= 7.593437D-01
MO Center= 7.8D-01, 3.5D-01, 4.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.188246 9 C s 72 -6.829565 3 C s
131 -5.033469 5 C px 155 -4.947499 6 C s
217 4.698384 8 C s 161 -4.323796 6 C py
74 -4.095080 3 C py 73 -3.846962 3 C px
189 -3.364053 7 C px 213 -3.347304 8 C s
Vector 141 Occ=0.000000D+00 E= 7.749299D-01
MO Center= 1.7D+00, 6.2D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -14.177828 10 C s 155 -13.557875 6 C s
184 13.364373 7 C s 126 13.033279 5 C s
242 12.489445 9 C s 213 -11.737437 8 C s
217 -8.101581 8 C s 190 -6.746976 7 C py
218 6.693751 8 C px 275 5.535850 10 C s
Vector 142 Occ=0.000000D+00 E= 7.850522D-01
MO Center= 4.8D-01, -4.0D-02, -2.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.307013 5 C px 188 -6.885157 7 C s
72 6.276628 3 C s 68 -5.644192 3 C s
130 5.241477 5 C s 247 3.795576 9 C px
127 -3.766518 5 C px 43 3.607449 2 C s
272 -3.246916 10 C px 74 3.097783 3 C py
Vector 143 Occ=0.000000D+00 E= 7.924472D-01
MO Center= 1.5D+00, 2.8D-01, -1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -13.901408 9 C s 188 12.640711 7 C s
219 -8.425815 8 C py 215 7.937271 8 C py
185 -7.299069 7 C px 243 6.290064 9 C px
275 -5.848264 10 C s 248 -5.732401 9 C py
272 5.241282 10 C px 244 4.939765 9 C py
Vector 144 Occ=0.000000D+00 E= 7.971335D-01
MO Center= 2.4D-01, 2.3D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.776034 2 C s 159 -5.530333 6 C s
69 5.107269 3 C px 217 4.022562 8 C s
131 3.976518 5 C px 157 3.722181 6 C py
74 3.656757 3 C py 97 3.611545 4 O s
101 3.314484 4 O s 185 3.149980 7 C px
Vector 145 Occ=0.000000D+00 E= 8.189038D-01
MO Center= 8.0D-02, -1.1D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.305861 5 C s 72 8.399722 3 C s
43 -8.320861 2 C s 39 -7.127820 2 C s
126 5.676904 5 C s 246 -5.149114 9 C s
188 -4.078653 7 C s 213 -3.998501 8 C s
161 3.695660 6 C py 74 -3.556172 3 C py
Vector 146 Occ=0.000000D+00 E= 8.516346D-01
MO Center= -2.6D-01, -5.2D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -7.195824 10 C px 128 6.592966 5 C py
217 -6.371948 8 C s 39 4.614449 2 C s
155 -4.584509 6 C s 156 4.445522 6 C px
101 -3.942914 4 O s 242 3.929314 9 C s
244 -3.318187 9 C py 70 3.001103 3 C py
Vector 147 Occ=0.000000D+00 E= 8.918753D-01
MO Center= -4.4D-01, -4.6D-01, -2.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.900729 5 C s 39 16.113633 2 C s
43 -13.116773 2 C s 217 12.164103 8 C s
68 -11.624753 3 C s 74 -8.715536 3 C py
73 -8.089670 3 C px 155 -6.677646 6 C s
246 5.638683 9 C s 131 -5.394740 5 C px
Vector 148 Occ=0.000000D+00 E= 9.067001D-01
MO Center= 4.7D-01, -2.5D-01, -3.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.343499 6 C s 128 6.217145 5 C py
271 4.767212 10 C s 217 4.678925 8 C s
157 4.596406 6 C py 68 -4.337231 3 C s
272 -3.613048 10 C px 244 -3.535387 9 C py
101 3.224208 4 O s 131 3.144433 5 C px
Vector 149 Occ=0.000000D+00 E= 9.322423D-01
MO Center= 1.4D-01, -1.5D-01, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 14.115381 5 C py 155 -13.292441 6 C s
271 13.005986 10 C s 126 -8.668519 5 C s
69 6.896359 3 C px 157 6.409465 6 C py
186 -6.238931 7 C py 217 -5.838587 8 C s
70 -5.750156 3 C py 184 5.751379 7 C s
Vector 150 Occ=0.000000D+00 E= 9.360308D-01
MO Center= 1.2D+00, 4.1D-01, -7.9D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.069743 10 C s 155 -6.397349 6 C s
242 -5.819657 9 C s 128 4.994176 5 C py
157 4.825324 6 C py 126 4.740388 5 C s
68 -4.427242 3 C s 244 -4.404035 9 C py
273 3.748775 10 C py 70 -3.319326 3 C py
Vector 151 Occ=0.000000D+00 E= 9.425143D-01
MO Center= -2.9D-01, -1.1D-01, 4.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.930345 5 C py 155 -3.713280 6 C s
271 3.560052 10 C s 39 -3.448990 2 C s
70 -3.106510 3 C py 130 2.976559 5 C s
43 -2.709856 2 C s 101 2.618804 4 O s
131 2.406573 5 C px 217 2.342614 8 C s
Vector 152 Occ=0.000000D+00 E= 9.466021D-01
MO Center= -5.1D-01, -3.0D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.825400 7 C s 72 5.639047 3 C s
127 -4.999028 5 C px 131 4.855218 5 C px
128 4.710865 5 C py 68 -4.457491 3 C s
70 -4.363738 3 C py 217 -4.369200 8 C s
130 4.322567 5 C s 271 4.167220 10 C s
Vector 153 Occ=0.000000D+00 E= 9.754184D-01
MO Center= 4.4D-01, -1.5D-01, 6.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -4.466436 10 C px 248 4.425666 9 C py
242 4.310370 9 C s 156 4.205326 6 C px
246 4.082483 9 C s 188 -3.498006 7 C s
190 3.326077 7 C py 132 3.248188 5 C py
273 -2.892288 10 C py 128 2.872765 5 C py
Vector 154 Occ=0.000000D+00 E= 1.001843D+00
MO Center= 4.7D-01, 8.9D-02, 7.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.360889 2 C s 72 9.326357 3 C s
246 -8.725814 9 C s 68 -8.033095 3 C s
131 7.340457 5 C px 43 6.614873 2 C s
217 -6.074507 8 C s 271 -5.504019 10 C s
70 4.635908 3 C py 276 4.582631 10 C px
Vector 155 Occ=0.000000D+00 E= 1.012645D+00
MO Center= 1.4D-01, -1.3D-01, 5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.574880 3 C s 130 11.568039 5 C s
246 -10.975855 9 C s 188 -8.024344 7 C s
131 7.835339 5 C px 276 7.322216 10 C px
217 -6.530266 8 C s 68 -5.867570 3 C s
161 5.140474 6 C py 160 4.923329 6 C px
Vector 156 Occ=0.000000D+00 E= 1.019120D+00
MO Center= 7.2D-01, 2.0D-01, -8.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.759962 9 C s 68 -3.979756 3 C s
213 -3.833550 8 C s 69 3.618920 3 C px
271 -3.576060 10 C s 101 3.103027 4 O s
39 3.031604 2 C s 43 3.004075 2 C s
72 -2.804390 3 C s 214 2.737910 8 C px
Vector 157 Occ=0.000000D+00 E= 1.035388D+00
MO Center= -3.9D-02, -6.9D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.253963 2 C s 43 11.301971 2 C s
130 -9.971724 5 C s 271 -6.733060 10 C s
72 -6.594810 3 C s 213 -6.315765 8 C s
242 5.797667 9 C s 188 5.518119 7 C s
14 -5.178152 1 O s 184 4.128733 7 C s
Vector 158 Occ=0.000000D+00 E= 1.043774D+00
MO Center= 1.0D+00, 7.1D-01, 1.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.270779 3 C s 130 6.491436 5 C s
246 -5.601733 9 C s 155 5.435278 6 C s
128 -4.892575 5 C py 126 -4.312767 5 C s
70 4.054608 3 C py 184 -3.433081 7 C s
213 3.306890 8 C s 131 3.265757 5 C px
Vector 159 Occ=0.000000D+00 E= 1.049723D+00
MO Center= -6.0D-01, -3.8D-01, -7.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.795995 3 C px 10 4.432969 1 O s
242 4.066840 9 C s 188 3.894906 7 C s
127 -3.874034 5 C px 73 -3.841629 3 C px
101 -3.584457 4 O s 131 -3.563676 5 C px
364 3.322866 18 H s 277 3.226115 10 C py
Vector 160 Occ=0.000000D+00 E= 1.059386D+00
MO Center= 2.2D-01, 1.5D-01, -6.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.220668 5 C py 271 8.519923 10 C s
155 -8.154403 6 C s 39 -8.036908 2 C s
70 -7.964133 3 C py 72 -7.271072 3 C s
130 -5.635713 5 C s 246 5.663379 9 C s
127 -5.036540 5 C px 272 -4.325426 10 C px
Vector 161 Occ=0.000000D+00 E= 1.068554D+00
MO Center= 1.8D-01, 3.0D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.712305 5 C s 68 -9.404942 3 C s
217 8.260415 8 C s 155 -7.659966 6 C s
69 -7.601252 3 C px 43 -7.459181 2 C s
127 -7.249318 5 C px 213 -5.384355 8 C s
130 4.820465 5 C s 73 -3.694632 3 C px
Vector 162 Occ=0.000000D+00 E= 1.096412D+00
MO Center= 1.2D-01, -3.7D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.260274 2 C s 155 -8.606598 6 C s
131 7.637687 5 C px 271 6.625055 10 C s
246 -6.115549 9 C s 242 -5.771518 9 C s
14 -5.194409 1 O s 68 5.219918 3 C s
72 5.197185 3 C s 128 4.536809 5 C py
Vector 163 Occ=0.000000D+00 E= 1.100616D+00
MO Center= 6.5D-01, 9.8D-02, 3.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.470258 2 C s 68 7.275734 3 C s
127 7.093958 5 C px 131 7.101611 5 C px
74 5.934848 3 C py 271 -5.892203 10 C s
73 5.631847 3 C px 159 -4.295472 6 C s
69 4.200285 3 C px 246 -3.762426 9 C s
Vector 164 Occ=0.000000D+00 E= 1.106784D+00
MO Center= 1.3D-01, 6.2D-03, -3.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.240296 5 C s 155 -7.845032 6 C s
127 7.789968 5 C px 271 -7.683269 10 C s
43 6.915656 2 C s 68 6.183029 3 C s
213 -5.574385 8 C s 273 -4.263571 10 C py
157 3.843085 6 C py 72 -3.518264 3 C s
Vector 165 Occ=0.000000D+00 E= 1.117249D+00
MO Center= -7.0D-01, 4.6D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.664422 9 C s 155 -11.730638 6 C s
271 -11.105705 10 C s 213 -10.880232 8 C s
184 10.354447 7 C s 43 9.311938 2 C s
246 -9.213047 9 C s 74 8.887764 3 C py
126 7.881542 5 C s 127 6.685587 5 C px
Vector 166 Occ=0.000000D+00 E= 1.124437D+00
MO Center= -8.9D-01, -1.6D-01, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.438671 5 C s 184 17.568799 7 C s
242 15.781608 9 C s 213 -14.628797 8 C s
155 -13.618835 6 C s 271 -9.943361 10 C s
68 -9.606540 3 C s 217 -8.444625 8 C s
186 -8.356590 7 C py 214 7.181452 8 C px
Vector 167 Occ=0.000000D+00 E= 1.135777D+00
MO Center= -1.2D+00, -2.7D-01, -1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.432105 5 C s 271 -12.126054 10 C s
242 8.951691 9 C s 213 -7.956209 8 C s
273 -5.642541 10 C py 74 5.520864 3 C py
127 5.002358 5 C px 184 4.699571 7 C s
43 4.329967 2 C s 155 -4.160434 6 C s
Vector 168 Occ=0.000000D+00 E= 1.144331D+00
MO Center= 2.0D-01, 4.6D-01, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.701770 8 C s 155 19.499235 6 C s
242 -19.572603 9 C s 184 -17.985882 7 C s
126 -12.852055 5 C s 271 11.658170 10 C s
214 -9.898916 8 C px 217 9.434260 8 C s
186 8.602452 7 C py 127 -7.332117 5 C px
Vector 169 Occ=0.000000D+00 E= 1.149168D+00
MO Center= -6.6D-01, -1.2D-01, -2.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.919100 10 C s 127 -17.416033 5 C px
155 15.119216 6 C s 213 14.303280 8 C s
43 -13.978657 2 C s 184 -13.895308 7 C s
68 -13.224603 3 C s 242 -12.268012 9 C s
131 -10.380092 5 C px 273 10.403941 10 C py
Vector 170 Occ=0.000000D+00 E= 1.158569D+00
MO Center= -5.0D-01, -3.4D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.652753 10 C s 43 -7.275008 2 C s
128 5.985678 5 C py 188 5.863517 7 C s
273 4.759396 10 C py 72 -4.560332 3 C s
131 -4.428452 5 C px 14 4.301865 1 O s
10 -4.083925 1 O s 155 -3.416735 6 C s
Vector 171 Occ=0.000000D+00 E= 1.159575D+00
MO Center= -7.3D-01, -3.1D-01, 7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.700115 6 C s 242 -20.415445 9 C s
184 -20.233916 7 C s 271 19.753140 10 C s
213 17.992494 8 C s 130 -17.087992 5 C s
126 -15.899471 5 C s 43 15.294611 2 C s
188 10.594798 7 C s 273 9.118285 10 C py
Vector 172 Occ=0.000000D+00 E= 1.175166D+00
MO Center= 4.3D-01, -3.8D-01, 6.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.371104 6 C s 126 11.641435 5 C s
242 11.309472 9 C s 271 -9.491422 10 C s
217 7.095413 8 C s 184 6.228245 7 C s
157 5.176984 6 C py 243 -5.116149 9 C px
273 -4.988652 10 C py 127 4.931804 5 C px
Vector 173 Occ=0.000000D+00 E= 1.182734D+00
MO Center= -1.3D-01, -1.2D-01, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.883947 7 C s 271 -17.035182 10 C s
126 14.046831 5 C s 213 -10.870340 8 C s
43 -10.043596 2 C s 188 -7.752169 7 C s
273 -6.715365 10 C py 186 -6.465811 7 C py
275 6.128352 10 C s 127 5.798189 5 C px
Vector 174 Occ=0.000000D+00 E= 1.201793D+00
MO Center= -5.9D-01, -3.7D-01, 5.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -17.981076 7 C s 155 17.773896 6 C s
242 -17.711946 9 C s 271 14.916235 10 C s
213 14.824040 8 C s 127 -10.594713 5 C px
68 -8.952645 3 C s 130 -8.505846 5 C s
126 -8.303998 5 C s 156 7.199930 6 C px
Vector 175 Occ=0.000000D+00 E= 1.211815D+00
MO Center= -8.8D-01, -5.1D-01, 2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.367590 2 C s 39 9.371010 2 C s
155 6.587596 6 C s 213 5.943080 8 C s
74 5.707771 3 C py 126 -5.662715 5 C s
242 -5.392916 9 C s 70 4.966013 3 C py
217 -4.746086 8 C s 41 4.212672 2 C py
Vector 176 Occ=0.000000D+00 E= 1.222783D+00
MO Center= 1.3D-01, -3.3D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.605623 8 C s 126 9.210606 5 C s
155 5.998629 6 C s 185 4.948863 7 C px
217 -4.946339 8 C s 43 4.548121 2 C s
242 -3.973038 9 C s 276 3.611243 10 C px
272 3.151547 10 C px 130 -2.650817 5 C s
Vector 177 Occ=0.000000D+00 E= 1.229806D+00
MO Center= 7.3D-02, -6.5D-02, -6.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.025210 8 C s 184 -9.004751 7 C s
242 -8.681754 9 C s 72 -8.000093 3 C s
271 7.639642 10 C s 275 -6.512039 10 C s
243 5.855232 9 C px 39 5.824528 2 C s
156 5.147480 6 C px 157 4.717869 6 C py
Vector 178 Occ=0.000000D+00 E= 1.237455D+00
MO Center= 9.8D-01, 3.5D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.367192 8 C s 126 -9.198141 5 C s
184 -6.464241 7 C s 242 -5.964190 9 C s
43 4.954180 2 C s 214 -4.805136 8 C px
244 -4.676956 9 C py 217 -4.300004 8 C s
186 4.154516 7 C py 39 -3.945510 2 C s
Vector 179 Occ=0.000000D+00 E= 1.263266D+00
MO Center= -5.2D-01, -1.8D-01, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.587721 2 C s 126 12.960828 5 C s
130 -8.502085 5 C s 68 -8.430862 3 C s
74 8.214928 3 C py 184 -7.331545 7 C s
73 6.439131 3 C px 69 -6.201094 3 C px
272 5.994899 10 C px 127 -5.703588 5 C px
Vector 180 Occ=0.000000D+00 E= 1.274514D+00
MO Center= 9.5D-01, 2.5D-01, 2.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.826060 8 C s 242 -11.214969 9 C s
246 10.711077 9 C s 68 8.838704 3 C s
72 -8.071109 3 C s 215 -7.474952 8 C py
188 -7.393469 7 C s 189 -6.244971 7 C px
126 -6.192895 5 C s 39 -5.539065 2 C s
Vector 181 Occ=0.000000D+00 E= 1.286915D+00
MO Center= -8.0D-02, 2.7D-01, 7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.930665 3 C s 271 -10.218755 10 C s
43 -10.056425 2 C s 127 8.442308 5 C px
130 7.930558 5 C s 97 -7.701368 4 O s
217 6.363547 8 C s 73 -6.014535 3 C px
155 -6.013656 6 C s 74 -5.742696 3 C py
Vector 182 Occ=0.000000D+00 E= 1.288313D+00
MO Center= -5.2D-01, -2.9D-01, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.014364 8 C s 126 -8.431245 5 C s
130 8.265397 5 C s 43 -7.604937 2 C s
97 6.466142 4 O s 70 -6.172873 3 C py
69 5.693303 3 C px 128 5.534847 5 C py
74 -5.486819 3 C py 101 5.201346 4 O s
Vector 183 Occ=0.000000D+00 E= 1.306573D+00
MO Center= 2.7D-01, 1.6D-01, 9.1D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.179927 10 C s 43 8.499460 2 C s
68 -5.935715 3 C s 273 5.075915 10 C py
127 -4.908622 5 C px 184 4.689415 7 C s
130 -4.579151 5 C s 155 -4.098051 6 C s
272 -4.048581 10 C px 73 3.919461 3 C px
Vector 184 Occ=0.000000D+00 E= 1.313515D+00
MO Center= 7.2D-01, -1.5D-01, -3.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -9.252753 8 C s 68 8.718685 3 C s
39 -5.892965 2 C s 97 5.907582 4 O s
213 5.725138 8 C s 271 -5.253164 10 C s
69 4.535946 3 C px 127 4.443251 5 C px
275 4.183694 10 C s 128 4.035767 5 C py
Vector 185 Occ=0.000000D+00 E= 1.320772D+00
MO Center= 5.8D-01, 4.3D-02, -6.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.429536 8 C s 155 7.757325 6 C s
126 -7.183913 5 C s 271 7.120262 10 C s
68 -6.041486 3 C s 127 -5.068871 5 C px
242 -4.846297 9 C s 159 -4.723606 6 C s
275 -4.365140 10 C s 213 -3.539695 8 C s
Vector 186 Occ=0.000000D+00 E= 1.340233D+00
MO Center= 1.6D+00, 1.1D-01, -1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.569538 5 C s 131 10.071797 5 C px
72 8.710678 3 C s 242 7.841582 9 C s
246 -7.415206 9 C s 126 -7.100572 5 C s
184 -7.047114 7 C s 188 -6.262065 7 C s
159 -6.055339 6 C s 217 5.960422 8 C s
Vector 187 Occ=0.000000D+00 E= 1.346477D+00
MO Center= 9.9D-01, 7.7D-01, -5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.177499 6 C s 184 -11.978845 7 C s
72 -10.887785 3 C s 246 9.434247 9 C s
217 9.371288 8 C s 131 -8.640321 5 C px
156 8.629594 6 C px 185 8.392715 7 C px
242 7.419242 9 C s 43 -6.804112 2 C s
Vector 188 Occ=0.000000D+00 E= 1.352053D+00
MO Center= 1.2D+00, 3.1D-01, -4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.363015 9 C s 184 -7.680407 7 C s
215 7.409777 8 C py 246 -7.148399 9 C s
244 6.406651 9 C py 213 -5.827793 8 C s
188 5.595831 7 C s 219 -5.078916 8 C py
39 -4.693336 2 C s 43 -4.263704 2 C s
Vector 189 Occ=0.000000D+00 E= 1.359574D+00
MO Center= 2.5D-01, -1.4D-01, 9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.024485 8 C s 43 -8.389912 2 C s
72 -7.227594 3 C s 242 -6.866934 9 C s
246 6.162984 9 C s 74 -5.894318 3 C py
39 -5.572378 2 C s 73 -5.483894 3 C px
159 5.042992 6 C s 155 -4.882854 6 C s
Vector 190 Occ=0.000000D+00 E= 1.372006D+00
MO Center= 9.6D-01, -3.8D-01, -1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.666253 10 C s 126 8.955325 5 C s
246 8.132594 9 C s 243 -7.798778 9 C px
188 -7.510332 7 C s 248 6.735503 9 C py
272 -6.500896 10 C px 217 -6.341369 8 C s
215 -6.197087 8 C py 275 6.062064 10 C s
Vector 191 Occ=0.000000D+00 E= 1.382436D+00
MO Center= 1.1D+00, 3.9D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.981952 9 C s 188 8.714928 7 C s
219 -6.714349 8 C py 126 -6.416316 5 C s
215 6.180509 8 C py 185 -4.788419 7 C px
244 4.267947 9 C py 243 3.942850 9 C px
247 -3.903670 9 C px 272 3.883998 10 C px
Vector 192 Occ=0.000000D+00 E= 1.389073D+00
MO Center= 6.5D-01, 2.9D-01, -1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 8.991436 10 C px 242 -8.206447 9 C s
128 -7.490322 5 C py 243 6.968106 9 C px
246 -6.668576 9 C s 185 -6.472600 7 C px
126 6.373386 5 C s 215 5.874665 8 C py
271 5.629267 10 C s 72 5.026978 3 C s
Vector 193 Occ=0.000000D+00 E= 1.394608D+00
MO Center= 8.5D-01, -9.8D-02, -2.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.543672 5 C s 155 -10.760389 6 C s
271 9.118076 10 C s 213 7.084267 8 C s
184 -6.566081 7 C s 242 -6.004963 9 C s
68 -5.398717 3 C s 243 4.238685 9 C px
43 -4.161077 2 C s 217 -3.717325 8 C s
Vector 194 Occ=0.000000D+00 E= 1.400813D+00
MO Center= 4.2D-01, 3.5D-01, 7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.507832 5 C s 184 6.236023 7 C s
213 -5.534485 8 C s 271 -5.263622 10 C s
43 -4.665910 2 C s 242 -4.540009 9 C s
217 4.122649 8 C s 128 -4.036966 5 C py
70 3.827841 3 C py 160 -3.491560 6 C px
Vector 195 Occ=0.000000D+00 E= 1.407478D+00
MO Center= 5.0D-01, 2.9D-01, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.424508 7 C s 213 -9.609383 8 C s
188 -7.600433 7 C s 242 7.592379 9 C s
68 7.529390 3 C s 217 6.457900 8 C s
128 -6.253241 5 C py 155 -5.450933 6 C s
219 5.303549 8 C py 246 5.053704 9 C s
Vector 196 Occ=0.000000D+00 E= 1.423463D+00
MO Center= 3.2D-01, 1.2D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.910555 5 C py 213 -12.201742 8 C s
155 -10.556481 6 C s 157 8.380332 6 C py
130 5.881616 5 C s 272 -5.792331 10 C px
188 -5.646101 7 C s 72 5.617247 3 C s
39 -4.963942 2 C s 186 -4.797703 7 C py
Vector 197 Occ=0.000000D+00 E= 1.427527D+00
MO Center= -7.1D-01, -4.1D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.474662 8 C s 184 -11.797976 7 C s
155 10.602455 6 C s 242 -10.455751 9 C s
68 -6.932411 3 C s 156 6.080870 6 C px
271 5.929578 10 C s 185 5.379000 7 C px
244 -5.398594 9 C py 126 -5.163756 5 C s
Vector 198 Occ=0.000000D+00 E= 1.451937D+00
MO Center= 5.7D-01, 1.6D-01, -7.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.002716 5 C s 184 17.050485 7 C s
271 -15.852443 10 C s 242 15.086790 9 C s
213 -13.604711 8 C s 155 -13.321302 6 C s
214 6.356384 8 C px 157 6.250120 6 C py
243 -5.521369 9 C px 186 -5.339354 7 C py
Vector 199 Occ=0.000000D+00 E= 1.460584D+00
MO Center= -3.9D-01, -7.8D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.413727 6 C s 128 -8.311209 5 C py
43 7.894868 2 C s 157 -6.954150 6 C py
126 -6.741473 5 C s 39 6.072811 2 C s
184 -5.606078 7 C s 131 4.079533 5 C px
215 3.960392 8 C py 156 -3.736814 6 C px
Vector 200 Occ=0.000000D+00 E= 1.482952D+00
MO Center= -6.3D-01, -5.5D-01, 2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.167619 5 C s 271 -15.585903 10 C s
242 11.201133 9 C s 155 -9.761310 6 C s
184 9.683287 7 C s 43 9.495887 2 C s
68 -8.360614 3 C s 128 -7.030410 5 C py
217 -7.010193 8 C s 273 -6.735884 10 C py
Vector 201 Occ=0.000000D+00 E= 1.503884D+00
MO Center= -8.7D-01, -6.6D-01, 6.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.744288 5 C s 155 -11.014851 6 C s
68 -10.503986 3 C s 271 -8.495367 10 C s
39 7.557826 2 C s 127 4.847674 5 C px
273 -4.663928 10 C py 73 -4.479047 3 C px
184 4.079225 7 C s 272 3.964309 10 C px
Vector 202 Occ=0.000000D+00 E= 1.514654D+00
MO Center= -8.1D-02, -3.3D-01, 2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.271657 10 C s 130 10.775150 5 C s
126 -9.607136 5 C s 217 8.440529 8 C s
242 -7.421053 9 C s 155 7.320932 6 C s
213 7.271622 8 C s 131 6.221785 5 C px
184 -6.203341 7 C s 246 -6.103937 9 C s
Vector 203 Occ=0.000000D+00 E= 1.536594D+00
MO Center= 3.2D-01, -3.8D-01, 6.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.964798 5 C s 155 -17.182878 6 C s
271 -16.452653 10 C s 130 -14.444953 5 C s
217 -13.668361 8 C s 68 -12.500869 3 C s
131 -11.811336 5 C px 242 11.020586 9 C s
188 10.493974 7 C s 159 10.083200 6 C s
Vector 204 Occ=0.000000D+00 E= 1.537564D+00
MO Center= 2.8D+00, 5.3D-01, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.607362 8 C s 130 20.410506 5 C s
213 -18.541625 8 C s 242 17.351545 9 C s
275 -15.275775 10 C s 184 15.137059 7 C s
159 -14.946776 6 C s 131 11.705864 5 C px
218 -11.180083 8 C px 188 -10.040790 7 C s
Vector 205 Occ=0.000000D+00 E= 1.548114D+00
MO Center= -2.1D-01, -4.9D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.310741 2 C s 246 -10.410067 9 C s
131 9.093559 5 C px 39 8.073696 2 C s
74 6.859663 3 C py 128 6.767945 5 C py
161 6.632987 6 C py 184 -6.474671 7 C s
248 -5.952983 9 C py 73 5.654873 3 C px
Vector 206 Occ=0.000000D+00 E= 1.568273D+00
MO Center= 5.9D-01, 2.1D-01, -4.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.982833 6 C s 188 14.362977 7 C s
271 -14.431807 10 C s 128 -12.000210 5 C py
246 -11.827116 9 C s 184 -11.424308 7 C s
190 -10.938974 7 C py 248 -8.690221 9 C py
132 -8.496853 5 C py 161 8.233291 6 C py
Vector 207 Occ=0.000000D+00 E= 1.584796D+00
MO Center= 2.2D-01, 9.1D-03, 8.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.583445 2 C s 130 -5.950228 5 C s
217 -4.493300 8 C s 73 3.771898 3 C px
39 -3.078752 2 C s 74 3.058108 3 C py
35 2.846711 2 C s 68 2.736215 3 C s
58 2.633163 2 C dzz 276 2.573462 10 C px
Vector 208 Occ=0.000000D+00 E= 1.607021D+00
MO Center= 8.5D-02, 3.1D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.323797 2 C s 217 -4.844010 8 C s
271 4.620521 10 C s 130 -4.241898 5 C s
97 4.117426 4 O s 126 -3.725986 5 C s
70 -3.201365 3 C py 68 3.033646 3 C s
144 -2.363013 5 C dyz 39 -2.176387 2 C s
Vector 209 Occ=0.000000D+00 E= 1.618742D+00
MO Center= -3.1D-01, 2.8D-01, -2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.898958 8 C s 130 -7.516797 5 C s
43 7.392079 2 C s 126 -7.318859 5 C s
68 6.125272 3 C s 39 -4.692340 2 C s
271 4.125645 10 C s 97 3.803647 4 O s
157 -3.671004 6 C py 184 -3.319013 7 C s
Vector 210 Occ=0.000000D+00 E= 1.646429D+00
MO Center= -8.9D-01, 1.7D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.618396 2 C s 126 -9.592574 5 C s
155 5.864953 6 C s 184 -4.496351 7 C s
70 4.149794 3 C py 72 3.962349 3 C s
128 -3.725441 5 C py 127 3.541129 5 C px
130 3.352634 5 C s 188 -3.120343 7 C s
Vector 211 Occ=0.000000D+00 E= 1.697277D+00
MO Center= 1.1D+00, 2.3D-01, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.127758 5 C s 130 9.365181 5 C s
43 -8.425033 2 C s 213 -6.435476 8 C s
242 6.227665 9 C s 188 -6.003104 7 C s
271 -5.974821 10 C s 68 -5.667910 3 C s
218 -5.506492 8 C px 72 5.176269 3 C s
Vector 212 Occ=0.000000D+00 E= 1.737331D+00
MO Center= 8.2D-01, 3.9D-02, -8.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.607749 2 C s 271 -5.621302 10 C s
242 5.117978 9 C s 127 4.355714 5 C px
43 3.490535 2 C s 273 -3.390961 10 C py
70 2.907448 3 C py 219 2.567869 8 C py
352 -2.517991 17 H s 247 2.493740 9 C px
Vector 213 Occ=0.000000D+00 E= 1.766829D+00
MO Center= 7.5D-01, 1.7D-02, -6.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.794261 10 C s 39 7.313616 2 C s
127 4.859514 5 C px 242 3.595903 9 C s
188 3.179021 7 C s 128 -2.955189 5 C py
246 -2.938744 9 C s 277 2.916040 10 C py
69 2.753410 3 C px 35 -2.603819 2 C s
Vector 214 Occ=0.000000D+00 E= 1.807893D+00
MO Center= -1.5D+00, -3.1D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.981970 5 C s 43 3.930062 2 C s
130 -2.777448 5 C s 69 -2.735953 3 C px
271 -2.618014 10 C s 142 -2.357023 5 C dxz
57 -1.988046 2 C dyz 39 -1.710708 2 C s
243 -1.685220 9 C px 68 -1.668103 3 C s
Vector 215 Occ=0.000000D+00 E= 1.875672D+00
MO Center= 1.6D-01, 4.0D-01, 4.4D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.054039 2 C s 128 4.903477 5 C py
69 4.766424 3 C px 184 3.805621 7 C s
246 -3.789624 9 C s 155 -3.643533 6 C s
272 -3.513799 10 C px 127 3.432601 5 C px
43 3.222677 2 C s 126 -3.166480 5 C s
Vector 216 Occ=0.000000D+00 E= 1.881960D+00
MO Center= -2.7D-01, -6.2D-03, -5.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.668962 7 C dxy 155 3.402121 6 C s
185 3.242779 7 C px 39 -3.220741 2 C s
228 -3.209727 8 C dxy 242 -2.959014 9 C s
215 -2.710614 8 C py 184 -2.552444 7 C s
83 -2.535951 3 C dxy 140 2.538817 5 C dxx
Vector 217 Occ=0.000000D+00 E= 1.935735D+00
MO Center= -7.6D-01, -7.9D-02, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.499406 2 C s 155 -6.342325 6 C s
184 4.811327 7 C s 170 -4.366853 6 C dxy
74 3.741811 3 C py 39 3.578198 2 C s
199 -3.094083 7 C dxy 217 -2.950753 8 C s
73 2.851464 3 C px 185 -2.816336 7 C px
Vector 218 Occ=0.000000D+00 E= 1.986345D+00
MO Center= 2.4D+00, 6.2D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.772681 8 C s 217 6.734153 8 C s
242 -4.902544 9 C s 257 -3.793627 9 C dxy
228 -3.623962 8 C dxy 230 3.568995 8 C dyy
244 -3.395470 9 C py 275 -3.087274 10 C s
72 -2.877744 3 C s 184 -2.864978 7 C s
Vector 219 Occ=0.000000D+00 E= 2.003068D+00
MO Center= 1.5D+00, 6.4D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.319431 7 C s 43 -4.133651 2 C s
286 -3.311769 10 C dxy 155 -2.964425 6 C s
198 2.871507 7 C dxx 215 -2.759774 8 C py
242 -2.735721 9 C s 257 -2.665386 9 C dxy
228 -2.626014 8 C dxy 74 -2.596880 3 C py
Vector 220 Occ=0.000000D+00 E= 2.022363D+00
MO Center= -8.7D-01, -2.2D-01, -1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.010190 3 C s 127 4.486599 5 C px
155 -4.362656 6 C s 184 3.893095 7 C s
39 -3.203674 2 C s 69 3.156548 3 C px
242 3.090466 9 C s 213 -2.914412 8 C s
97 2.777785 4 O s 156 -2.678046 6 C px
Vector 221 Occ=0.000000D+00 E= 2.041202D+00
MO Center= -6.8D-01, -3.2D-01, 1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.014265 10 C s 39 6.786728 2 C s
242 6.433771 9 C s 126 5.871302 5 C s
184 5.542491 7 C s 213 -5.228991 8 C s
257 4.516469 9 C dxy 155 -4.439346 6 C s
68 -4.209265 3 C s 286 3.991292 10 C dxy
Vector 222 Occ=0.000000D+00 E= 2.056844D+00
MO Center= -7.3D-01, -5.0D-01, 6.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.040590 7 C s 242 7.929812 9 C s
213 -7.381314 8 C s 271 -5.890592 10 C s
126 5.811341 5 C s 155 -5.588443 6 C s
214 4.454913 8 C px 39 -4.293099 2 C s
186 -4.043201 7 C py 230 -3.660871 8 C dyy
Vector 223 Occ=0.000000D+00 E= 2.109241D+00
MO Center= -3.9D-01, 2.4D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.703658 3 C s 267 -5.668748 10 C s
140 5.578439 5 C dxx 169 -5.172869 6 C dxx
151 -4.955567 6 C s 122 4.631920 5 C s
143 4.620961 5 C dyy 288 -4.634845 10 C dyy
127 4.516432 5 C px 155 -4.400548 6 C s
Vector 224 Occ=0.000000D+00 E= 2.168902D+00
MO Center= -1.6D+00, -7.3D-01, 5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.732072 1 O s 126 4.619316 5 C s
155 -4.584907 6 C s 143 4.163685 5 C dyy
184 4.087046 7 C s 213 -3.532400 8 C s
170 -3.481010 6 C dxy 285 -3.417763 10 C dxx
127 3.249308 5 C px 271 -3.194975 10 C s
Vector 225 Occ=0.000000D+00 E= 2.195385D+00
MO Center= -6.6D-01, -2.5D-01, 5.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.199686 6 C dxy 141 6.010571 5 C dxy
43 -5.792223 2 C s 362 5.211540 18 H s
322 4.792619 14 H s 155 4.568482 6 C s
288 -4.221608 10 C dyy 257 -4.073819 9 C dxy
271 4.053369 10 C s 286 -3.938179 10 C dxy
Vector 226 Occ=0.000000D+00 E= 2.229670D+00
MO Center= -1.2D+00, -6.1D-01, 3.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.549789 6 C dxy 322 5.252155 14 H s
126 -4.565395 5 C s 155 4.438969 6 C s
140 4.080060 5 C dxx 184 -3.925291 7 C s
332 -3.501265 15 H s 143 -3.132289 5 C dyy
271 3.114336 10 C s 83 -3.052429 3 C dxy
Vector 227 Occ=0.000000D+00 E= 2.281122D+00
MO Center= -1.7D+00, -9.9D-01, 4.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.975689 2 C s 10 -4.646458 1 O s
43 4.604714 2 C s 227 -4.324897 8 C dxx
130 -4.269727 5 C s 217 -4.182901 8 C s
342 3.908788 16 H s 201 3.594578 7 C dyy
271 -3.599058 10 C s 209 -3.531759 8 C s
Vector 228 Occ=0.000000D+00 E= 2.296450D+00
MO Center= 9.4D-02, 1.9D-02, -6.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -6.849985 15 H s 201 6.809863 7 C dyy
322 6.026691 14 H s 184 -5.809602 7 C s
170 5.319434 6 C dxy 362 -5.335153 18 H s
288 4.965856 10 C dyy 180 4.921332 7 C s
10 4.523560 1 O s 352 4.314211 17 H s
Vector 229 Occ=0.000000D+00 E= 2.314236D+00
MO Center= 1.7D+00, 4.2D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.560412 8 C dxx 213 15.374671 8 C s
342 15.345012 16 H s 257 -14.774897 9 C dxy
352 -13.773013 17 H s 242 -13.119643 9 C s
201 12.471236 7 C dyy 332 -12.170006 15 H s
184 -11.546418 7 C s 209 -9.898690 8 C s
Vector 230 Occ=0.000000D+00 E= 2.377482D+00
MO Center= -1.6D+00, -9.8D-01, -1.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.534253 1 O s 292 -6.361475 11 H s
257 -5.537655 9 C dxy 271 5.205619 10 C s
288 -4.842018 10 C dyy 362 4.811987 18 H s
352 -4.785552 17 H s 83 -4.182161 3 C dxy
242 -3.873827 9 C s 43 3.460391 2 C s
Vector 231 Occ=0.000000D+00 E= 2.583266D+00
MO Center= -1.7D+00, 1.2D-01, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.674306 2 C s 97 -7.556846 4 O s
74 6.989656 3 C py 170 -4.591586 6 C dxy
141 -4.434841 5 C dxy 322 -4.086952 14 H s
70 4.042110 3 C py 73 3.965859 3 C px
99 3.776164 4 O py 83 -3.725501 3 C dxy
Vector 232 Occ=0.000000D+00 E= 2.593739D+00
MO Center= -1.7D+00, 3.8D-01, 2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.939911 4 O s 271 5.178109 10 C s
70 -4.893451 3 C py 128 4.194679 5 C py
98 3.804218 4 O px 43 3.351728 2 C s
68 -3.350496 3 C s 39 -3.310599 2 C s
73 3.219886 3 C px 69 3.170683 3 C px
Vector 233 Occ=0.000000D+00 E= 2.630913D+00
MO Center= 1.2D+00, 3.7D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.249567 8 C s 72 -1.890407 3 C s
276 -1.268491 10 C px 246 1.139419 9 C s
160 -1.118811 6 C px 39 1.020346 2 C s
73 -0.899687 3 C px 10 0.846541 1 O s
161 -0.838787 6 C py 302 0.822535 12 H s
Vector 234 Occ=0.000000D+00 E= 2.640165D+00
MO Center= -1.6D+00, -9.1D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.832386 8 C s 72 -4.648251 3 C s
155 -3.369544 6 C s 184 3.211828 7 C s
276 -2.941422 10 C px 160 -2.916490 6 C px
170 -2.796151 6 C dxy 43 2.780284 2 C s
213 -2.671910 8 C s 275 -2.486179 10 C s
Vector 235 Occ=0.000000D+00 E= 2.747218D+00
MO Center= -2.3D-01, -3.7D-01, -5.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.939039 12 H s 39 -2.548136 2 C s
141 2.168046 5 C dxy 83 2.091526 3 C dxy
70 -1.919420 3 C py 97 1.896890 4 O s
170 1.636520 6 C dxy 151 -1.560978 6 C s
332 -1.507153 15 H s 322 1.481940 14 H s
Vector 236 Occ=0.000000D+00 E= 2.785221D+00
MO Center= 2.1D+00, 6.4D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.196968 9 C pz 183 1.171307 7 C pz
237 0.888977 9 C pz 179 -0.867528 7 C pz
231 -0.711523 8 C dyz 43 0.704848 2 C s
287 0.444101 10 C dxz 171 -0.376699 6 C dxz
245 0.337205 9 C pz 144 -0.330753 5 C dyz
Vector 237 Occ=0.000000D+00 E= 2.793168D+00
MO Center= 2.0D+00, 6.7D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.348902 8 C pz 208 -0.989393 8 C pz
154 -0.712002 6 C pz 270 -0.637213 10 C pz
302 0.621575 12 H s 304 -0.549091 12 H s
39 -0.527393 2 C s 150 0.521409 6 C pz
200 -0.519123 7 C dxz 260 -0.476144 9 C dyz
Vector 238 Occ=0.000000D+00 E= 2.809225D+00
MO Center= 2.4D+00, 6.8D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.993770 2 C s 246 -4.874867 9 C s
217 -4.591199 8 C s 352 -4.347025 17 H s
127 4.322986 5 C px 131 4.131130 5 C px
332 -3.860346 15 H s 68 3.817969 3 C s
72 3.765166 3 C s 126 -3.683151 5 C s
Vector 239 Occ=0.000000D+00 E= 2.845871D+00
MO Center= 7.1D-01, 3.6D-01, -3.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.758955 2 C s 130 -1.408959 5 C s
302 1.328694 12 H s 39 -1.214931 2 C s
154 -1.171775 6 C pz 68 1.058263 3 C s
270 1.031351 10 C pz 72 -0.871466 3 C s
144 0.864315 5 C dyz 150 0.834008 6 C pz
Vector 240 Occ=0.000000D+00 E= 2.882848D+00
MO Center= 1.8D-01, -1.8D-01, -4.8D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.115084 2 C s 188 3.068643 7 C s
126 2.677380 5 C s 332 2.443486 15 H s
362 -2.385908 18 H s 130 -2.195755 5 C s
273 -1.903350 10 C py 72 -1.818798 3 C s
352 -1.815963 17 H s 302 -1.798784 12 H s
Vector 241 Occ=0.000000D+00 E= 2.903844D+00
MO Center= 6.3D-01, 2.6D-01, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 2.569327 14 H s 246 -2.167554 9 C s
352 -1.962083 17 H s 362 -1.723604 18 H s
332 1.324777 15 H s 72 1.237818 3 C s
97 1.205841 4 O s 151 -1.208470 6 C s
312 -1.170412 13 H s 156 1.159510 6 C px
Vector 242 Occ=0.000000D+00 E= 2.926232D+00
MO Center= -3.0D-01, -4.4D-01, 5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.683311 12 H s 362 -2.288512 18 H s
39 -2.251153 2 C s 332 2.020221 15 H s
312 1.903197 13 H s 188 1.806341 7 C s
213 -1.762309 8 C s 184 1.651932 7 C s
342 -1.654749 16 H s 288 1.631304 10 C dyy
Vector 243 Occ=0.000000D+00 E= 2.942487D+00
MO Center= -8.5D-01, -8.0D-01, 5.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.979074 2 C s 130 -5.507549 5 C s
312 4.039740 13 H s 271 -3.787739 10 C s
72 -3.377793 3 C s 242 3.147594 9 C s
97 -3.013504 4 O s 155 -3.027906 6 C s
39 -2.760584 2 C s 126 2.754733 5 C s
Vector 244 Occ=0.000000D+00 E= 2.998075D+00
MO Center= 1.1D+00, 4.9D-01, -8.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 4.905293 16 H s 213 4.498968 8 C s
214 -4.035975 8 C px 130 3.010673 5 C s
127 2.971996 5 C px 242 -2.888466 9 C s
155 -2.769164 6 C s 246 -2.671641 9 C s
227 -2.500720 8 C dxx 131 2.460893 5 C px
Vector 245 Occ=0.000000D+00 E= 3.033348D+00
MO Center= 1.5D+00, 2.6D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.212251 10 C s 273 2.797733 10 C py
131 -2.640681 5 C px 127 -2.488114 5 C px
242 -2.425370 9 C s 126 -2.303240 5 C s
43 -2.270451 2 C s 217 -2.049647 8 C s
362 1.978275 18 H s 246 1.948273 9 C s
Vector 246 Occ=0.000000D+00 E= 3.053062D+00
MO Center= 1.2D+00, 5.5D-01, -8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.936275 6 C s 217 -1.672615 8 C s
43 1.441838 2 C s 184 -1.282943 7 C s
126 -1.178891 5 C s 127 -1.142144 5 C px
156 1.081972 6 C px 157 -1.037390 6 C py
68 -0.998210 3 C s 73 0.970045 3 C px
Vector 247 Occ=0.000000D+00 E= 3.064033D+00
MO Center= 6.6D-01, 1.6D-01, -1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.297755 6 C s 184 -3.855654 7 C s
97 3.051053 4 O s 322 3.039809 14 H s
127 -2.971891 5 C px 156 2.898026 6 C px
126 -2.819730 5 C s 157 -2.635918 6 C py
186 2.257862 7 C py 352 2.101852 17 H s
Vector 248 Occ=0.000000D+00 E= 3.074962D+00
MO Center= 7.2D-01, 2.0D-01, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.185445 10 C s 242 -4.735281 9 C s
184 4.566213 7 C s 273 4.415299 10 C py
362 4.174706 18 H s 332 3.876324 15 H s
186 -3.393753 7 C py 155 -3.276483 6 C s
322 -2.940634 14 H s 267 -2.618615 10 C s
Vector 249 Occ=0.000000D+00 E= 3.100033D+00
MO Center= 6.7D-01, 1.4D-01, -1.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.802009 2 C s 39 2.686934 2 C s
127 2.596929 5 C px 68 2.133164 3 C s
217 2.080548 8 C s 246 -1.994908 9 C s
131 1.939415 5 C px 126 1.909465 5 C s
74 1.809499 3 C py 213 1.730805 8 C s
Vector 250 Occ=0.000000D+00 E= 3.133995D+00
MO Center= 1.5D+00, 4.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.290225 2 C s 212 0.886233 8 C pz
125 -0.879289 5 C pz 241 -0.836380 9 C pz
183 -0.825711 7 C pz 270 0.829388 10 C pz
154 0.802525 6 C pz 202 0.802609 7 C dyz
142 -0.749340 5 C dxz 289 0.735536 10 C dyz
Vector 251 Occ=0.000000D+00 E= 3.172579D+00
MO Center= -1.6D+00, -1.1D+00, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.509948 2 C s 10 5.587421 1 O s
14 -4.686117 1 O s 184 -2.974793 7 C s
242 -2.976283 9 C s 155 2.875080 6 C s
130 -2.659465 5 C s 271 2.520913 10 C s
217 -2.468553 8 C s 304 -2.326917 12 H s
Vector 252 Occ=0.000000D+00 E= 3.181810D+00
MO Center= 8.0D-01, 1.4D-01, -3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.198868 7 C s 97 2.927935 4 O s
217 -2.798105 8 C s 242 2.695110 9 C s
155 -2.554196 6 C s 72 2.299212 3 C s
39 -2.053733 2 C s 10 1.977847 1 O s
156 -1.855141 6 C px 271 -1.729595 10 C s
Vector 253 Occ=0.000000D+00 E= 3.200890D+00
MO Center= -1.3D+00, 9.0D-02, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.046687 4 O s 101 -2.846477 4 O s
271 2.740894 10 C s 43 2.714392 2 C s
74 2.581563 3 C py 114 -2.232022 4 O dyy
312 2.234964 13 H s 116 -2.179199 4 O dzz
111 -1.878816 4 O dxx 246 -1.633537 9 C s
Vector 254 Occ=0.000000D+00 E= 3.227600D+00
MO Center= -5.7D-01, -3.5D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.841260 4 O s 213 -4.120098 8 C s
72 3.173173 3 C s 155 -2.791866 6 C s
352 2.636370 17 H s 288 2.561385 10 C dyy
126 2.540924 5 C s 43 -2.381559 2 C s
10 -2.357472 1 O s 130 2.288103 5 C s
Vector 255 Occ=0.000000D+00 E= 3.262302D+00
MO Center= 1.2D+00, 5.8D-01, -7.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.118321 7 C s 246 2.473438 9 C s
72 -2.292244 3 C s 39 -2.177923 2 C s
130 -2.138204 5 C s 131 -2.124779 5 C px
213 2.027900 8 C s 126 -1.751074 5 C s
273 1.747957 10 C py 244 -1.597634 9 C py
Vector 256 Occ=0.000000D+00 E= 3.277273D+00
MO Center= 1.6D+00, 6.0D-01, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.883642 5 C s 39 0.819052 2 C s
213 -0.773727 8 C s 271 -0.755967 10 C s
254 -0.738648 9 C dyz 196 -0.733149 7 C dyz
165 0.716509 6 C dxz 231 -0.702724 8 C dyz
68 -0.660727 3 C s 10 -0.641107 1 O s
Vector 257 Occ=0.000000D+00 E= 3.289787D+00
MO Center= 1.2D+00, 4.4D-01, -8.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.663369 9 C s 217 5.282068 8 C s
271 2.731044 10 C s 275 -2.217542 10 C s
184 -2.197540 7 C s 342 2.063087 16 H s
130 1.977910 5 C s 155 1.875447 6 C s
159 -1.855649 6 C s 218 -1.825008 8 C px
Vector 258 Occ=0.000000D+00 E= 3.298887D+00
MO Center= 1.6D+00, 1.7D-01, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.419313 8 C s 242 -2.781622 9 C s
184 -1.779724 7 C s 130 1.496171 5 C s
159 -1.214051 6 C s 10 -1.159767 1 O s
97 -1.142267 4 O s 39 1.123856 2 C s
43 -1.116596 2 C s 275 -1.118682 10 C s
Vector 259 Occ=0.000000D+00 E= 3.324753D+00
MO Center= 9.9D-01, 4.6D-01, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.844779 9 C s 126 -2.498839 5 C s
97 -1.804681 4 O s 184 -1.742214 7 C s
213 1.729919 8 C s 271 1.692864 10 C s
352 -1.376570 17 H s 157 -1.250588 6 C py
215 1.255067 8 C py 83 -1.209007 3 C dxy
Vector 260 Occ=0.000000D+00 E= 3.335719D+00
MO Center= 3.8D-01, -4.4D-02, 1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.220119 10 C s 184 -3.711142 7 C s
217 3.434311 8 C s 97 -2.886485 4 O s
126 -2.260444 5 C s 275 -2.018127 10 C s
155 -1.841569 6 C s 213 1.679107 8 C s
248 -1.551443 9 C py 352 -1.552846 17 H s
Vector 261 Occ=0.000000D+00 E= 3.352783D+00
MO Center= 5.3D-01, 1.0D-01, -2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.756210 1 O s 39 -1.339103 2 C s
217 1.334125 8 C s 126 1.256984 5 C s
246 1.181789 9 C s 155 1.066371 6 C s
43 -1.058612 2 C s 78 1.027246 3 C dxz
188 -0.984769 7 C s 271 -0.840413 10 C s
Vector 262 Occ=0.000000D+00 E= 3.373680D+00
MO Center= 1.1D+00, 3.7D-01, -6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.691582 10 C s 126 3.177640 5 C s
39 -2.795955 2 C s 184 -2.432321 7 C s
188 2.438260 7 C s 72 -2.355194 3 C s
131 -2.040277 5 C px 130 -1.871076 5 C s
43 -1.811136 2 C s 157 1.614194 6 C py
Vector 263 Occ=0.000000D+00 E= 3.379158D+00
MO Center= 9.4D-01, 4.4D-02, -5.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.347300 5 C s 43 -4.774794 2 C s
155 3.793164 6 C s 273 -2.933050 10 C py
217 2.911270 8 C s 97 -2.730793 4 O s
128 -2.679692 5 C py 246 2.374439 9 C s
213 -2.278102 8 C s 342 2.170445 16 H s
Vector 264 Occ=0.000000D+00 E= 3.385955D+00
MO Center= 2.0D+00, 7.8D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.121605 10 C s 155 -4.146092 6 C s
190 -4.044909 7 C py 128 3.702420 5 C py
186 -3.703924 7 C py 243 3.508510 9 C px
273 3.362659 10 C py 157 3.331509 6 C py
188 3.198382 7 C s 217 -2.727650 8 C s
Vector 265 Occ=0.000000D+00 E= 3.411629D+00
MO Center= 1.4D+00, 3.8D-01, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.117659 5 C s 155 -5.782601 6 C s
217 4.864983 8 C s 127 3.957827 5 C px
246 -3.731038 9 C s 271 -3.745408 10 C s
131 3.650229 5 C px 218 -3.221146 8 C px
72 3.141943 3 C s 157 3.036784 6 C py
Vector 266 Occ=0.000000D+00 E= 3.424427D+00
MO Center= -5.4D-01, -2.1D-01, 5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.247020 2 C s 10 4.186262 1 O s
213 -2.871563 8 C s 43 2.640337 2 C s
70 -2.269554 3 C py 130 -1.896576 5 C s
14 -1.677506 1 O s 242 1.644072 9 C s
342 -1.534665 16 H s 352 1.464491 17 H s
Vector 267 Occ=0.000000D+00 E= 3.448057D+00
MO Center= -8.8D-01, -5.7D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.973195 3 C py 128 2.946840 5 C py
10 2.862913 1 O s 39 -2.605039 2 C s
126 -2.418629 5 C s 97 2.176134 4 O s
242 2.110367 9 C s 271 1.877370 10 C s
155 -1.848987 6 C s 14 -1.693304 1 O s
Vector 268 Occ=0.000000D+00 E= 3.454841D+00
MO Center= 2.2D-02, -3.5D-01, 6.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.757830 2 C s 213 -4.621362 8 C s
217 -3.876421 8 C s 10 3.620597 1 O s
68 -3.602558 3 C s 130 -3.103382 5 C s
242 2.763859 9 C s 39 2.505078 2 C s
244 2.401634 9 C py 362 -2.088492 18 H s
Vector 269 Occ=0.000000D+00 E= 3.471662D+00
MO Center= -1.4D-01, -3.6D-01, 8.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.023397 8 C s 39 2.992311 2 C s
68 -2.855744 3 C s 155 2.566593 6 C s
70 2.498507 3 C py 126 2.310523 5 C s
10 2.250397 1 O s 128 -2.145646 5 C py
40 1.893959 2 C px 43 1.902001 2 C s
Vector 270 Occ=0.000000D+00 E= 3.489396D+00
MO Center= 1.1D+00, 6.3D-02, -8.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.412403 5 C s 271 -7.270616 10 C s
213 -5.716983 8 C s 242 5.526035 9 C s
217 4.795860 8 C s 184 4.611107 7 C s
72 4.242675 3 C s 257 3.958264 9 C dxy
246 -3.910770 9 C s 126 3.717027 5 C s
Vector 271 Occ=0.000000D+00 E= 3.496918D+00
MO Center= 1.0D+00, 1.3D-01, -7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.650920 7 C s 213 -3.869989 8 C s
155 -3.708219 6 C s 68 -3.311503 3 C s
186 -2.767033 7 C py 332 2.619639 15 H s
277 2.597271 10 C py 180 -2.378353 7 C s
214 2.357150 8 C px 322 -2.298238 14 H s
Vector 272 Occ=0.000000D+00 E= 3.532718D+00
MO Center= 7.2D-01, 5.9D-02, -1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.705543 6 C s 39 1.556550 2 C s
68 -1.390144 3 C s 242 1.230808 9 C s
332 1.206810 15 H s 57 1.061400 2 C dyz
55 0.982107 2 C dxz 128 0.931409 5 C py
213 -0.894421 8 C s 188 -0.869968 7 C s
Vector 273 Occ=0.000000D+00 E= 3.534858D+00
MO Center= 9.6D-01, 2.1D-01, -6.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.896611 10 C s 68 5.850844 3 C s
126 -5.588119 5 C s 128 4.776871 5 C py
130 4.385785 5 C s 352 -3.797543 17 H s
184 -3.739202 7 C s 188 -3.751130 7 C s
213 3.626309 8 C s 242 -3.461040 9 C s
Vector 274 Occ=0.000000D+00 E= 3.546114D+00
MO Center= 1.2D+00, 2.8D-01, -9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.069247 3 C s 126 -1.516848 5 C s
242 -1.510567 9 C s 271 1.398120 10 C s
342 1.280157 16 H s 332 -1.110946 15 H s
10 1.105104 1 O s 64 -1.074074 3 C s
257 -0.984868 9 C dxy 201 0.898242 7 C dyy
Vector 275 Occ=0.000000D+00 E= 3.568901D+00
MO Center= 8.3D-01, -1.1D-01, -4.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.996583 6 C s 213 2.589593 8 C s
184 -2.028027 7 C s 68 1.919781 3 C s
126 -1.652380 5 C s 128 -1.643227 5 C py
312 -1.556331 13 H s 242 -1.487822 9 C s
38 1.421918 2 C pz 57 -1.293473 2 C dyz
Vector 276 Occ=0.000000D+00 E= 3.573315D+00
MO Center= -9.9D-02, -3.2D-01, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.866361 9 C s 271 -4.022786 10 C s
302 2.616015 12 H s 332 2.502464 15 H s
10 -2.356141 1 O s 213 -2.364967 8 C s
322 -2.157861 14 H s 39 1.980636 2 C s
201 -1.975275 7 C dyy 257 1.964702 9 C dxy
Vector 277 Occ=0.000000D+00 E= 3.581299D+00
MO Center= 3.5D-01, 2.2D-01, 8.3D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.539787 3 C s 131 4.595783 5 C px
130 3.988310 5 C s 246 -3.884214 9 C s
97 3.693935 4 O s 188 -3.636865 7 C s
161 3.292766 6 C py 43 3.137009 2 C s
73 2.630342 3 C px 69 2.410552 3 C px
Vector 278 Occ=0.000000D+00 E= 3.594156D+00
MO Center= 4.0D-01, -1.2D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.852327 6 C s 213 4.759474 8 C s
242 -4.016916 9 C s 128 -3.995495 5 C py
184 -3.843720 7 C s 70 2.885659 3 C py
126 -2.694057 5 C s 312 -2.350791 13 H s
272 2.050824 10 C px 244 -1.835080 9 C py
Vector 279 Occ=0.000000D+00 E= 3.596985D+00
MO Center= -1.6D-02, -2.6D-01, 6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.661981 5 C s 213 3.432227 8 C s
43 -2.312668 2 C s 155 -2.088080 6 C s
170 -2.078589 6 C dxy 184 -1.955184 7 C s
242 -1.867458 9 C s 74 -1.773192 3 C py
39 -1.606194 2 C s 128 1.587822 5 C py
Vector 280 Occ=0.000000D+00 E= 3.606445D+00
MO Center= 6.9D-01, 1.1D-01, -3.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.389859 6 C s 128 -6.172635 5 C py
271 -4.903173 10 C s 184 -3.620648 7 C s
70 3.558442 3 C py 39 3.052228 2 C s
97 -2.845810 4 O s 126 -2.451794 5 C s
170 2.428747 6 C dxy 362 1.875152 18 H s
Vector 281 Occ=0.000000D+00 E= 3.641080D+00
MO Center= 1.6D-01, -1.2D-02, 6.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -2.586577 12 H s 242 -2.558772 9 C s
155 2.449806 6 C s 213 1.934060 8 C s
57 1.770145 2 C dyz 128 -1.571250 5 C py
332 -1.562037 15 H s 188 -1.546654 7 C s
10 1.444051 1 O s 184 -1.437988 7 C s
Vector 282 Occ=0.000000D+00 E= 3.655457D+00
MO Center= 4.1D-02, 5.9D-02, 5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.270904 5 C s 155 -6.993233 6 C s
271 -6.745902 10 C s 342 -4.286417 16 H s
242 4.016183 9 C s 127 3.825821 5 C px
332 3.686165 15 H s 227 3.598826 8 C dxx
157 3.356497 6 C py 201 -3.189508 7 C dyy
Vector 283 Occ=0.000000D+00 E= 3.698284D+00
MO Center= 1.1D+00, 2.9D-01, -8.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.747888 8 C s 217 -4.593413 8 C s
43 4.541821 2 C s 130 -4.181271 5 C s
242 -3.482868 9 C s 126 -3.266776 5 C s
184 -2.601245 7 C s 74 2.528977 3 C py
244 -2.340419 9 C py 73 2.204737 3 C px
Vector 284 Occ=0.000000D+00 E= 3.700941D+00
MO Center= -9.8D-01, -8.3D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.340816 8 C s 242 -6.030839 9 C s
184 -5.257862 7 C s 271 4.679223 10 C s
155 4.620322 6 C s 43 -4.504512 2 C s
127 -3.709086 5 C px 68 -3.094654 3 C s
131 -2.887422 5 C px 217 -2.817407 8 C s
Vector 285 Occ=0.000000D+00 E= 3.719663D+00
MO Center= 5.9D-01, 2.1D-01, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.522544 5 C s 43 4.224577 2 C s
155 2.964480 6 C s 217 -2.705274 8 C s
257 2.460201 9 C dxy 74 2.429158 3 C py
213 2.384288 8 C s 68 2.237975 3 C s
39 -2.141083 2 C s 184 -2.096321 7 C s
Vector 286 Occ=0.000000D+00 E= 3.731210D+00
MO Center= 5.4D-01, 2.6D-01, -3.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.207759 3 C s 127 4.822918 5 C px
43 4.368606 2 C s 126 -4.151419 5 C s
199 -4.161882 7 C dxy 69 3.365394 3 C px
159 -2.926453 6 C s 228 2.715864 8 C dxy
74 2.581969 3 C py 170 -2.577995 6 C dxy
Vector 287 Occ=0.000000D+00 E= 3.749833D+00
MO Center= 9.6D-01, 1.3D-01, -4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.854951 6 C s 126 5.731445 5 C s
184 5.180689 7 C s 213 -4.892446 8 C s
246 4.416004 9 C s 188 -4.251323 7 C s
257 -3.736355 9 C dxy 271 -3.618749 10 C s
273 -3.448706 10 C py 219 3.401135 8 C py
Vector 288 Occ=0.000000D+00 E= 3.762057D+00
MO Center= 8.0D-01, 9.6D-02, -4.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.887449 5 C s 155 -5.507347 6 C s
213 -4.815426 8 C s 242 4.650872 9 C s
184 4.601116 7 C s 271 -3.835971 10 C s
257 -2.862517 9 C dxy 217 2.453390 8 C s
157 2.299351 6 C py 214 2.220852 8 C px
Vector 289 Occ=0.000000D+00 E= 3.781959D+00
MO Center= 6.1D-01, -1.8D-01, -6.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -6.459418 9 C s 188 6.161937 7 C s
219 -4.987445 8 C py 68 4.184693 3 C s
128 3.892947 5 C py 275 -3.895182 10 C s
126 -3.568050 5 C s 248 -3.465218 9 C py
217 3.414796 8 C s 69 3.389183 3 C px
Vector 290 Occ=0.000000D+00 E= 3.834215D+00
MO Center= -4.1D-01, -8.4D-02, 6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.433198 8 C s 184 -7.218706 7 C s
242 -6.558129 9 C s 213 6.505031 8 C s
155 6.258058 6 C s 271 6.031813 10 C s
126 -4.697705 5 C s 68 -4.377297 3 C s
72 -3.534371 3 C s 275 -3.471077 10 C s
Vector 291 Occ=0.000000D+00 E= 3.854824D+00
MO Center= -1.4D-01, 2.6D-02, 6.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -14.527278 10 C s 184 14.102588 7 C s
242 14.078910 9 C s 126 13.926715 5 C s
155 -13.661258 6 C s 213 -13.691535 8 C s
257 -6.898454 9 C dxy 127 6.813088 5 C px
186 -6.351212 7 C py 214 6.326376 8 C px
Vector 292 Occ=0.000000D+00 E= 3.874888D+00
MO Center= -1.4D+00, -5.6D-01, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.249656 5 C s 271 -9.974840 10 C s
213 -7.314437 8 C s 155 -7.231333 6 C s
184 6.826962 7 C s 242 6.847300 9 C s
127 6.757656 5 C px 273 -5.208355 10 C py
257 -3.968011 9 C dxy 170 3.218730 6 C dxy
Vector 293 Occ=0.000000D+00 E= 3.915605D+00
MO Center= -4.7D-01, -9.8D-01, 1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.847000 10 C s 43 5.122906 2 C s
242 -3.769654 9 C s 126 -3.466519 5 C s
141 -3.385359 5 C dxy 83 -2.939880 3 C dxy
267 -2.853501 10 C s 184 -2.536383 7 C s
213 2.543274 8 C s 288 -2.364539 10 C dyy
Vector 294 Occ=0.000000D+00 E= 3.939590D+00
MO Center= 2.6D+00, 9.1D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.058174 10 C s 126 -1.239396 5 C s
242 -0.999245 9 C s 127 -0.906627 5 C px
70 -0.792641 3 C py 83 -0.784347 3 C dxy
347 -0.724888 16 H pz 128 0.701454 5 C py
273 0.702136 10 C py 213 0.691511 8 C s
Vector 295 Occ=0.000000D+00 E= 3.963405D+00
MO Center= 3.0D-01, -2.7D-01, 4.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -2.305426 10 C dxy 169 2.170158 6 C dxx
185 1.874350 7 C px 157 1.861579 6 C py
43 -1.828191 2 C s 228 1.791576 8 C dxy
141 1.710045 5 C dxy 128 1.654842 5 C py
322 -1.635798 14 H s 130 1.564281 5 C s
Vector 296 Occ=0.000000D+00 E= 3.976126D+00
MO Center= 2.1D+00, 8.4D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.325065 10 C s 128 -1.236848 5 C py
43 1.220536 2 C s 39 1.103297 2 C s
126 0.933926 5 C s 362 -0.862561 18 H s
83 0.837875 3 C dxy 272 0.819320 10 C px
286 0.745070 10 C dxy 267 0.704887 10 C s
Vector 297 Occ=0.000000D+00 E= 3.985774D+00
MO Center= -1.9D-02, -3.8D-01, -3.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -3.592077 5 C dxy 130 3.295876 5 C s
242 -3.010902 9 C s 126 -2.913404 5 C s
128 -2.869150 5 C py 68 2.755906 3 C s
272 2.612225 10 C px 246 -2.509541 9 C s
352 -2.451103 17 H s 155 2.434841 6 C s
Vector 298 Occ=0.000000D+00 E= 3.993408D+00
MO Center= 1.8D+00, 5.4D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.142023 10 C s 126 -2.636537 5 C s
68 1.698557 3 C s 288 -1.656385 10 C dyy
39 -1.569824 2 C s 83 -1.468096 3 C dxy
362 1.443417 18 H s 267 -1.380353 10 C s
130 1.372241 5 C s 141 -1.303499 5 C dxy
Vector 299 Occ=0.000000D+00 E= 4.002113D+00
MO Center= 5.2D-01, -4.0D-01, -2.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.724765 10 C s 126 -3.358878 5 C s
362 3.213227 18 H s 288 -3.111556 10 C dyy
128 2.951298 5 C py 83 -2.842700 3 C dxy
267 -2.669836 10 C s 39 -2.315626 2 C s
272 -2.132628 10 C px 140 2.106018 5 C dxx
Vector 300 Occ=0.000000D+00 E= 4.020110D+00
MO Center= 1.0D+00, 1.2D+00, 1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 1.791154 18 H s 288 -1.687026 10 C dyy
155 -1.576761 6 C s 184 1.551391 7 C s
271 1.557095 10 C s 272 -1.429844 10 C px
128 1.385151 5 C py 267 -1.336469 10 C s
213 -1.272959 8 C s 286 -1.261196 10 C dxy
Vector 301 Occ=0.000000D+00 E= 4.026032D+00
MO Center= 4.8D-01, -9.7D-01, 6.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.518244 6 C s 184 -2.412681 7 C s
362 -2.082805 18 H s 213 1.993324 8 C s
288 1.972039 10 C dyy 242 -1.835198 9 C s
272 1.727931 10 C px 286 1.654693 10 C dxy
128 -1.498276 5 C py 267 1.475116 10 C s
Vector 302 Occ=0.000000D+00 E= 4.070847D+00
MO Center= 1.0D+00, 6.4D-01, -4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.281825 6 C s 126 -5.484220 5 C s
184 -4.321693 7 C s 332 -4.207572 15 H s
170 3.837877 6 C dxy 201 3.803967 7 C dyy
322 3.475842 14 H s 246 -3.446542 9 C s
180 2.780231 7 C s 97 -2.660027 4 O s
Vector 303 Occ=0.000000D+00 E= 4.091504D+00
MO Center= 8.5D-01, 1.8D-01, -5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.767889 8 C s 342 3.820486 16 H s
227 -3.683787 8 C dxx 209 -3.467238 8 C s
184 -3.277686 7 C s 271 3.070002 10 C s
126 -2.775389 5 C s 170 -2.530551 6 C dxy
43 -2.330024 2 C s 322 -2.316740 14 H s
Vector 304 Occ=0.000000D+00 E= 4.095126D+00
MO Center= -2.8D-01, -6.1D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.783307 2 C s 155 -2.709712 6 C s
130 -2.286887 5 C s 151 2.117213 6 C s
322 -2.106511 14 H s 141 -1.924100 5 C dxy
73 1.858806 3 C px 170 -1.852494 6 C dxy
172 1.818995 6 C dyy 74 1.733745 3 C py
Vector 305 Occ=0.000000D+00 E= 4.113227D+00
MO Center= 4.1D-01, -8.3D-02, -3.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.445633 6 C s 126 -9.421232 5 C s
184 -7.374419 7 C s 213 7.267105 8 C s
242 -5.467554 9 C s 227 -3.958021 8 C dxx
342 3.835685 16 H s 128 -3.667524 5 C py
209 -3.575283 8 C s 68 3.530531 3 C s
Vector 306 Occ=0.000000D+00 E= 4.126831D+00
MO Center= 9.7D-02, -2.1D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.865188 8 C s 242 -7.508100 9 C s
184 -7.430023 7 C s 126 -6.141879 5 C s
155 5.799091 6 C s 271 4.901965 10 C s
140 -3.257692 5 C dxx 214 -2.922501 8 C px
238 2.810095 9 C s 244 -2.820711 9 C py
Vector 307 Occ=0.000000D+00 E= 4.150759D+00
MO Center= 1.2D+00, 2.8D-01, -6.6D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.723096 10 C s 242 8.861651 9 C s
126 7.044963 5 C s 213 -4.562189 8 C s
352 4.129817 17 H s 238 -3.893747 9 C s
362 -3.790369 18 H s 288 3.660345 10 C dyy
273 -3.424398 10 C py 259 -3.203275 9 C dyy
Vector 308 Occ=0.000000D+00 E= 4.159325D+00
MO Center= 2.0D-01, -1.3D-01, 6.3D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.674979 7 C s 213 -5.111490 8 C s
155 -4.996425 6 C s 242 3.950420 9 C s
271 -3.512586 10 C s 209 3.079644 8 C s
180 -2.822800 7 C s 43 -2.789763 2 C s
286 -2.497006 10 C dxy 230 2.387688 8 C dyy
Vector 309 Occ=0.000000D+00 E= 4.185075D+00
MO Center= -1.3D+00, -1.1D+00, 5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.229870 8 C s 40 2.045225 2 C px
184 -1.995679 7 C s 140 -1.714865 5 C dxx
242 -1.547317 9 C s 68 -1.456250 3 C s
217 -1.447609 8 C s 43 1.358806 2 C s
74 1.270931 3 C py 288 1.248956 10 C dyy
Vector 310 Occ=0.000000D+00 E= 4.209454D+00
MO Center= 1.2D+00, 5.3D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.381305 7 C s 271 -8.493542 10 C s
242 7.117488 9 C s 217 6.616463 8 C s
155 -6.539819 6 C s 213 -6.120327 8 C s
180 -4.489288 7 C s 151 3.880719 6 C s
267 3.875007 10 C s 131 3.622366 5 C px
Vector 311 Occ=0.000000D+00 E= 4.220922D+00
MO Center= -3.7D-01, -4.3D-01, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.740712 8 C s 155 -2.813601 6 C s
257 2.341859 9 C dxy 69 2.231783 3 C px
130 -2.207070 5 C s 217 -2.181794 8 C s
97 2.166292 4 O s 141 -1.780538 5 C dxy
244 -1.717183 9 C py 159 1.696821 6 C s
Vector 312 Occ=0.000000D+00 E= 4.242267D+00
MO Center= 7.2D-01, -1.9D-01, 2.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.289330 9 C s 130 5.126297 5 C s
246 -4.309505 9 C s 72 3.918453 3 C s
131 3.489568 5 C px 155 -3.411630 6 C s
185 -2.803383 7 C px 217 2.676381 8 C s
126 -2.660594 5 C s 215 2.646056 8 C py
Vector 313 Occ=0.000000D+00 E= 4.246519D+00
MO Center= -5.9D-01, -7.0D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.877538 8 C s 72 3.619893 3 C s
39 -3.395814 2 C s 217 -3.345320 8 C s
140 3.275817 5 C dxx 151 -2.481099 6 C s
69 -2.418111 3 C px 130 2.231872 5 C s
322 2.225847 14 H s 188 -2.136984 7 C s
Vector 314 Occ=0.000000D+00 E= 4.259008D+00
MO Center= 1.1D-01, 8.4D-02, -9.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -2.806777 8 C py 217 -2.805229 8 C s
184 2.676707 7 C s 188 -2.574333 7 C s
244 -2.417419 9 C py 243 -2.339832 9 C px
140 2.081025 5 C dxx 272 -2.031581 10 C px
267 -1.697593 10 C s 275 1.678332 10 C s
Vector 315 Occ=0.000000D+00 E= 4.321531D+00
MO Center= 2.8D-01, 7.8D-02, 8.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.877249 5 C s 128 -3.761282 5 C py
185 -3.548975 7 C px 246 -3.552624 9 C s
215 3.467658 8 C py 43 -3.172294 2 C s
141 3.164371 5 C dxy 272 3.097266 10 C px
156 -3.018948 6 C px 243 2.889051 9 C px
Vector 316 Occ=0.000000D+00 E= 4.367369D+00
MO Center= 1.4D+00, 8.0D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.553958 5 C py 215 -5.234442 8 C py
185 4.970798 7 C px 188 -4.581782 7 C s
272 -4.431353 10 C px 244 -4.097739 9 C py
342 4.087579 16 H s 157 3.969481 6 C py
332 -3.763826 15 H s 209 -3.626750 8 C s
Vector 317 Occ=0.000000D+00 E= 4.433747D+00
MO Center= 7.7D-01, -6.0D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.352465 5 C py 272 -5.867789 10 C px
157 4.173957 6 C py 243 -4.189564 9 C px
242 4.109990 9 C s 185 3.979906 7 C px
215 -3.680814 8 C py 156 3.613103 6 C px
332 3.396019 15 H s 201 -2.979170 7 C dyy
Vector 318 Occ=0.000000D+00 E= 4.482446D+00
MO Center= 1.5D+00, 1.6D-01, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.482562 17 H s 362 -7.117129 18 H s
170 6.595761 6 C dxy 288 5.987872 10 C dyy
257 5.189648 9 C dxy 184 5.039293 7 C s
155 -4.641089 6 C s 322 4.517572 14 H s
259 -3.922445 9 C dyy 332 -3.830853 15 H s
Vector 319 Occ=0.000000D+00 E= 4.529197D+00
MO Center= 4.5D-01, 3.3D-01, 7.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 5.150231 14 H s 213 4.711726 8 C s
126 -4.455645 5 C s 68 4.422866 3 C s
180 4.394812 7 C s 151 -4.365458 6 C s
122 4.069038 5 C s 169 -4.051484 6 C dxx
230 -4.052754 8 C dyy 257 4.064939 9 C dxy
Vector 320 Occ=0.000000D+00 E= 4.590011D+00
MO Center= 4.0D-01, -1.4D-01, 2.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.460486 10 C s 126 7.971663 5 C s
155 -6.787071 6 C s 143 -5.609097 5 C dyy
342 -5.561358 16 H s 242 5.483295 9 C s
170 5.034296 6 C dxy 227 4.738176 8 C dxx
184 4.641802 7 C s 43 4.482944 2 C s
Vector 321 Occ=0.000000D+00 E= 4.694121D+00
MO Center= 1.4D+00, 8.4D-01, -8.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.913527 18 H s 184 2.853477 7 C s
271 -2.337179 10 C s 246 -2.187021 9 C s
288 -2.018519 10 C dyy 131 1.733213 5 C px
277 1.625235 10 C py 213 1.565122 8 C s
286 -1.527837 10 C dxy 332 -1.470040 15 H s
Vector 322 Occ=0.000000D+00 E= 4.705938D+00
MO Center= 1.9D+00, -8.5D-02, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.281887 5 C s 242 2.906960 9 C s
131 2.688908 5 C px 170 2.650421 6 C dxy
155 -2.473578 6 C s 322 2.276434 14 H s
213 1.881481 8 C s 72 1.853970 3 C s
188 -1.843037 7 C s 217 1.658716 8 C s
Vector 323 Occ=0.000000D+00 E= 4.762445D+00
MO Center= 9.5D-02, -4.3D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.744931 2 C s 131 4.661058 5 C px
155 3.660150 6 C s 159 -3.411782 6 C s
246 -3.395107 9 C s 271 3.214941 10 C s
73 3.095936 3 C px 74 3.019831 3 C py
126 -2.848176 5 C s 170 -2.646954 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.957194D+00
MO Center= 1.9D-01, -7.5D-02, 9.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.777305 5 C s 43 -3.868637 2 C s
217 3.217178 8 C s 188 -2.945413 7 C s
72 2.763162 3 C s 131 2.417718 5 C px
123 -2.251508 5 C px 126 1.967620 5 C s
122 -1.890316 5 C s 73 -1.780004 3 C px
Vector 325 Occ=0.000000D+00 E= 5.068005D+00
MO Center= -2.1D+00, 6.2D-01, 2.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.542464 4 O pz 43 1.488135 2 C s
130 -1.482304 5 C s 92 1.228824 4 O pz
126 1.110571 5 C s 100 1.083729 4 O pz
75 0.948690 3 C pz 246 0.833781 9 C s
72 -0.755752 3 C s 217 -0.728258 8 C s
Vector 326 Occ=0.000000D+00 E= 5.070924D+00
MO Center= -1.7D+00, -1.6D+00, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.570541 9 C s 38 1.187564 2 C pz
188 -1.140159 7 C s 271 1.137115 10 C s
126 -1.121777 5 C s 302 0.973737 12 H s
43 0.947997 2 C s 219 0.910279 8 C py
74 0.895501 3 C py 128 0.877397 5 C py
Vector 327 Occ=0.000000D+00 E= 5.095541D+00
MO Center= 1.8D+00, 8.6D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.865602 10 C dxy 128 1.805045 5 C py
141 1.695368 5 C dxy 155 -1.621066 6 C s
217 -1.490648 8 C s 180 -1.482593 7 C s
182 1.447933 7 C py 272 -1.390422 10 C px
211 1.371944 8 C py 124 1.361350 5 C py
Vector 328 Occ=0.000000D+00 E= 5.106930D+00
MO Center= 2.0D+00, 9.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -1.942729 9 C dyy 248 1.831584 9 C py
217 -1.711746 8 C s 209 1.691592 8 C s
68 1.646287 3 C s 362 -1.594869 18 H s
238 -1.586714 9 C s 352 1.542325 17 H s
246 1.499386 9 C s 275 1.430106 10 C s
Vector 329 Occ=0.000000D+00 E= 5.133372D+00
MO Center= 2.2D-01, -3.8D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.947213 2 C s 130 -2.762215 5 C s
74 2.656569 3 C py 332 2.008243 15 H s
201 -1.859264 7 C dyy 277 1.840732 10 C py
217 -1.779200 8 C s 73 1.735397 3 C px
190 -1.638130 7 C py 126 1.480587 5 C s
Vector 330 Occ=0.000000D+00 E= 5.151031D+00
MO Center= -1.9D+00, -1.2D+00, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.051642 5 C s 271 -1.893735 10 C s
275 1.547783 10 C s 217 -1.487848 8 C s
141 1.466579 5 C dxy 39 1.443598 2 C s
68 -1.427041 3 C s 246 1.420941 9 C s
83 1.342268 3 C dxy 43 -1.323709 2 C s
Vector 331 Occ=0.000000D+00 E= 5.241187D+00
MO Center= 2.0D+00, 6.0D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.166701 8 C dxx 257 -4.854490 9 C dxy
201 4.739454 7 C dyy 342 4.258482 16 H s
170 3.875865 6 C dxy 332 -3.837974 15 H s
352 -3.848541 17 H s 68 3.589228 3 C s
288 -3.369066 10 C dyy 180 3.088070 7 C s
Vector 332 Occ=0.000000D+00 E= 5.299770D+00
MO Center= 1.3D+00, 6.7D-01, -9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.755255 2 C s 181 -2.677633 7 C px
199 2.515391 7 C dxy 228 -2.469435 8 C dxy
211 2.383129 8 C py 124 -2.350227 5 C py
246 -2.338223 9 C s 152 -2.262035 6 C px
268 2.094487 10 C px 141 -2.039422 5 C dxy
Vector 333 Occ=0.000000D+00 E= 5.400807D+00
MO Center= -1.4D+00, 3.5D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.593362 2 C s 141 4.810906 5 C dxy
74 3.164677 3 C py 73 2.997425 3 C px
130 -2.942573 5 C s 69 -2.512620 3 C px
127 -2.498098 5 C px 83 2.473038 3 C dxy
217 -2.293136 8 C s 288 2.137974 10 C dyy
Vector 334 Occ=0.000000D+00 E= 5.692712D+00
MO Center= -2.7D+00, -1.3D+00, 2.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.667226 2 C s 70 1.958248 3 C py
127 1.862768 5 C px 69 1.693207 3 C px
82 1.521747 3 C dxx 217 -1.472912 8 C s
72 1.417092 3 C s 36 1.123012 2 C px
271 -1.107686 10 C s 8 1.077662 1 O py
Vector 335 Occ=0.000000D+00 E= 5.997115D+00
MO Center= -3.0D+00, -1.5D+00, -1.7D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.732896 8 C s 72 1.723114 3 C s
292 -1.652435 11 H s 7 -1.493070 1 O px
8 1.157191 1 O py 25 -1.065242 1 O dxy
276 1.015556 10 C px 160 0.964257 6 C px
3 0.934138 1 O px 188 -0.859305 7 C s
Vector 336 Occ=0.000000D+00 E= 6.267682D+00
MO Center= -1.8D+00, 5.2D-01, 2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.758521 3 C dxy 143 2.425248 5 C dyy
65 2.331360 3 C px 155 2.196233 6 C s
66 -1.739711 3 C py 95 -1.739382 4 O py
94 1.638414 4 O px 170 -1.573372 6 C dxy
64 -1.539145 3 C s 257 1.518235 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.815435D+00
MO Center= -2.1D+00, 7.0D-01, 3.0D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.397518 4 O dxz 109 1.288589 4 O dyz
43 -1.073153 2 C s 39 -0.963548 2 C s
113 -0.747313 4 O dxz 115 -0.692092 4 O dyz
130 0.661927 5 C s 14 0.565121 1 O s
68 0.505611 3 C s 72 0.464902 3 C s
Vector 338 Occ=0.000000D+00 E= 6.880317D+00
MO Center= -2.4D+00, 8.8D-02, 1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.839297 8 C s 83 -1.026653 3 C dxy
39 -1.015358 2 C s 106 -0.974381 4 O dxy
130 0.903095 5 C s 155 0.860550 6 C s
275 -0.825033 10 C s 110 0.746495 4 O dzz
160 -0.686419 6 C px 184 -0.679017 7 C s
Vector 339 Occ=0.000000D+00 E= 6.970674D+00
MO Center= -2.8D+00, -9.5D-01, -3.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.141291 3 C dxy 217 -1.036162 8 C s
43 0.873028 2 C s 141 0.844755 5 C dxy
130 -0.832501 5 C s 39 0.749370 2 C s
22 -0.712821 1 O dyz 21 0.698435 1 O dyy
69 -0.693387 3 C px 106 0.638784 4 O dxy
Vector 340 Occ=0.000000D+00 E= 7.035830D+00
MO Center= -2.4D+00, 3.4D-02, 1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.223034 4 O dyz 107 -1.076122 4 O dxz
115 -0.887277 4 O dyz 113 0.788382 4 O dxz
126 0.754924 5 C s 69 -0.742818 3 C px
20 -0.711593 1 O dxz 127 -0.676286 5 C px
246 0.635019 9 C s 86 -0.531327 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.054651D+00
MO Center= -2.8D+00, -9.9D-01, -6.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -1.184187 5 C px 19 1.124737 1 O dxy
69 -1.049438 3 C px 130 -0.935996 5 C s
246 0.912022 9 C s 43 0.865272 2 C s
20 -0.819731 1 O dxz 25 -0.808822 1 O dxy
109 -0.808616 4 O dyz 126 0.799910 5 C s
Vector 342 Occ=0.000000D+00 E= 7.124375D+00
MO Center= -3.0D+00, -1.5D+00, -1.0D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.985390 1 O s 22 -1.498534 1 O dyz
39 1.346785 2 C s 68 -1.301011 3 C s
292 -1.144554 11 H s 28 1.109754 1 O dyz
20 -1.002528 1 O dxz 12 0.907671 1 O py
13 0.836081 1 O pz 126 0.825013 5 C s
Vector 343 Occ=0.000000D+00 E= 7.271721D+00
MO Center= -2.9D+00, -1.4D+00, -6.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.834445 1 O s 97 2.289871 4 O s
70 -1.839636 3 C py 39 -1.826607 2 C s
271 1.595435 10 C s 130 1.505532 5 C s
128 1.325726 5 C py 188 -1.324321 7 C s
68 1.265664 3 C s 131 1.154230 5 C px
Vector 344 Occ=0.000000D+00 E= 7.306778D+00
MO Center= -2.1D+00, 5.8D-01, 2.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.393762 4 O s 271 2.895769 10 C s
39 -2.868673 2 C s 70 -2.504288 3 C py
85 -2.464829 3 C dyy 98 2.014748 4 O px
128 1.969522 5 C py 35 1.628938 2 C s
127 -1.385196 5 C px 10 -1.346004 1 O s
Vector 345 Occ=0.000000D+00 E= 7.348836D+00
MO Center= -2.1D+00, 5.5D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.632064 4 O s 82 -2.923007 3 C dxx
43 -2.619921 2 C s 126 -2.529657 5 C s
99 -2.201189 4 O py 141 2.169592 5 C dxy
74 -1.988114 3 C py 170 1.619752 6 C dxy
130 1.541660 5 C s 70 -1.507135 3 C py
Vector 346 Occ=0.000000D+00 E= 7.494102D+00
MO Center= -3.1D+00, -1.7D+00, -1.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.960410 11 H s 11 1.722873 1 O px
72 1.407829 3 C s 246 -1.299713 9 C s
130 1.240185 5 C s 39 -1.209947 2 C s
26 1.175366 1 O dxz 19 -1.159360 1 O dxy
25 1.153200 1 O dxy 20 -1.123185 1 O dxz
Vector 347 Occ=0.000000D+00 E= 8.556477D+00
MO Center= 1.7D+00, 5.6D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.336972 8 C s 238 3.039428 9 C s
151 2.997655 6 C s 180 2.990234 7 C s
267 2.970238 10 C s 122 2.354674 5 C s
213 2.290822 8 C s 126 2.116342 5 C s
155 1.848586 6 C s 184 1.830975 7 C s
Vector 348 Occ=0.000000D+00 E= 8.691657D+00
MO Center= 1.5D+00, 5.2D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.605285 7 C s 267 -3.523720 10 C s
238 -3.494564 9 C s 151 3.476759 6 C s
184 2.745070 7 C s 242 -2.651034 9 C s
271 -2.452208 10 C s 155 2.369108 6 C s
284 1.627978 10 C dzz 195 -1.618873 7 C dyy
Vector 349 Occ=0.000000D+00 E= 8.703323D+00
MO Center= 1.3D+00, 4.6D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.443888 5 C s 209 -3.774187 8 C s
126 3.289088 5 C s 213 -3.113815 8 C s
217 -2.375744 8 C s 267 2.286720 10 C s
151 2.237848 6 C s 139 -2.032797 5 C dzz
134 -2.001394 5 C dxx 137 -1.992069 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.816844D+00
MO Center= -1.6D+00, -1.5D+00, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.775487 2 C s 35 5.674551 2 C s
47 -3.128950 2 C dxx 52 -3.140311 2 C dzz
50 -3.108710 2 C dyy 53 -2.959205 2 C dxx
58 -2.936892 2 C dzz 56 -2.861610 2 C dyy
43 2.693467 2 C s 217 2.600447 8 C s
Vector 351 Occ=0.000000D+00 E= 8.850046D+00
MO Center= -1.1D+00, -9.9D-02, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.253527 3 C s 64 5.983015 3 C s
79 -2.973979 3 C dyy 76 -2.947721 3 C dxx
81 -2.948535 3 C dzz 85 -2.565935 3 C dyy
87 -2.455772 3 C dzz 82 -2.414237 3 C dxx
72 -1.847776 3 C s 60 -1.670174 3 C s
Vector 352 Occ=0.000000D+00 E= 8.943408D+00
MO Center= 1.6D+00, 4.3D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.914310 8 C s 242 6.195258 9 C s
155 5.143686 6 C s 246 -5.105902 9 C s
213 -4.812493 8 C s 130 4.627000 5 C s
275 -4.288262 10 C s 126 -4.215650 5 C s
238 3.107906 9 C s 131 3.067214 5 C px
Vector 353 Occ=0.000000D+00 E= 8.946364D+00
MO Center= 1.4D+00, 6.0D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.941986 8 C s 184 6.120677 7 C s
188 -5.647438 7 C s 271 5.350478 10 C s
130 5.064310 5 C s 213 -4.081171 8 C s
126 -3.934881 5 C s 159 -3.824891 6 C s
190 3.223669 7 C py 68 3.157599 3 C s
Vector 354 Occ=0.000000D+00 E= 9.057655D+00
MO Center= 1.3D+00, 5.2D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.203567 5 C s 155 -6.889439 6 C s
271 -6.465510 10 C s 184 6.270429 7 C s
242 6.022833 9 C s 213 -5.642523 8 C s
68 -2.489892 3 C s 151 -2.429546 6 C s
180 2.323010 7 C s 267 -2.323621 10 C s
Vector 355 Occ=0.000000D+00 E= 1.777163D+01
MO Center= -2.9D+00, -1.3D+00, -6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.074056 1 O s 10 5.647874 1 O s
14 -3.096489 1 O s 97 -3.067864 4 O s
18 -3.030731 1 O dxx 21 -3.031115 1 O dyy
23 -3.039655 1 O dzz 43 3.044222 2 C s
93 -3.044662 4 O s 24 -2.507306 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.782799D+01
MO Center= -2.3D+00, 3.8D-01, 2.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.908372 4 O s 97 6.814396 4 O s
43 3.789491 2 C s 6 3.152422 1 O s
105 -3.042223 4 O dxx 108 -3.036863 4 O dyy
110 -3.035058 4 O dzz 116 -2.608715 4 O dzz
10 2.559979 1 O s 111 -2.556805 4 O dxx
Vector 357 Occ=0.000000D+00 E= 3.450236D+01
MO Center= 1.5D+00, 4.8D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.759610 7 C s 151 2.671359 6 C s
242 2.680418 9 C s 238 2.652947 9 C s
180 2.628669 7 C s 209 2.601873 8 C s
267 2.452867 10 C s 39 2.282757 2 C s
155 2.249464 6 C s 234 -2.056010 9 C s
Vector 358 Occ=0.000000D+00 E= 3.554029D+01
MO Center= -2.2D-01, -5.7D-01, 9.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.646896 2 C s 213 -4.470610 8 C s
68 4.383774 3 C s 217 4.402870 8 C s
35 4.082714 2 C s 43 3.735243 2 C s
159 -3.326495 6 C s 31 -3.207379 2 C s
209 -3.091321 8 C s 131 2.781079 5 C px
Vector 359 Occ=0.000000D+00 E= 3.568744D+01
MO Center= -1.7D-01, -1.8D-01, 9.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.769278 2 C s 68 -5.697802 3 C s
155 -3.963817 6 C s 217 -3.514657 8 C s
213 3.314543 8 C s 64 -2.585673 3 C s
31 -2.534128 2 C s 35 2.540015 2 C s
60 2.407517 3 C s 126 2.384075 5 C s
Vector 360 Occ=0.000000D+00 E= 3.581239D+01
MO Center= 2.2D+00, 5.0D-01, -2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.783159 9 C s 184 -5.683261 7 C s
238 4.110265 9 C s 180 -3.685882 7 C s
246 -3.628274 9 C s 234 -3.371517 9 C s
176 2.922395 7 C s 155 2.696299 6 C s
256 -2.699895 9 C dxx 248 -2.497473 9 C py
Vector 361 Occ=0.000000D+00 E= 3.591744D+01
MO Center= 9.4D-01, 4.3D-02, -6.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.439610 8 C s 271 6.111419 10 C s
188 -5.015021 7 C s 184 4.740502 7 C s
130 4.246749 5 C s 43 -4.063293 2 C s
267 3.723238 10 C s 155 -3.636944 6 C s
213 -3.405784 8 C s 263 -3.160572 10 C s
Vector 362 Occ=0.000000D+00 E= 3.600882D+01
MO Center= 4.4D-01, 5.8D-01, 1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.226048 8 C s 130 6.982562 5 C s
213 -5.263257 8 C s 246 -4.660282 9 C s
126 -4.342774 5 C s 159 -4.350287 6 C s
275 -4.322303 10 C s 72 3.835268 3 C s
242 3.693365 9 C s 64 -3.673510 3 C s
Vector 363 Occ=0.000000D+00 E= 3.618546D+01
MO Center= 4.8D-01, 2.1D-01, -6.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.980747 5 C s 217 -5.279691 8 C s
122 4.331455 5 C s 68 -3.623318 3 C s
118 -3.205411 5 C s 143 -2.756290 5 C dyy
267 2.603395 10 C s 130 -2.568249 5 C s
151 2.478856 6 C s 159 2.292293 6 C s
Vector 364 Occ=0.000000D+00 E= 3.665703D+01
MO Center= 1.2D+00, 4.0D-01, -8.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.265017 5 C s 155 -5.017926 6 C s
271 -4.622981 10 C s 68 -3.835792 3 C s
184 3.788173 7 C s 242 3.663331 9 C s
267 -3.677335 10 C s 180 3.527031 7 C s
151 -3.293353 6 C s 238 3.302033 9 C s
Vector 365 Occ=0.000000D+00 E= 6.740415D+01
MO Center= -3.0D+00, -1.4D+00, -8.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.802913 1 O s 6 5.020750 1 O s
2 -4.087530 1 O s 43 3.561223 2 C s
14 -3.465471 1 O s 97 -2.669585 4 O s
1 2.547167 1 O s 24 -2.363324 1 O dxx
27 -2.338076 1 O dyy 29 -2.319984 1 O dzz
Vector 366 Occ=0.000000D+00 E= 6.748437D+01
MO Center= -2.2D+00, 4.9D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.088025 4 O s 93 4.844908 4 O s
89 -4.094642 4 O s 43 4.023683 2 C s
88 2.548446 4 O s 116 -2.454443 4 O dzz
111 -2.421202 4 O dxx 114 -2.420892 4 O dyy
74 2.243211 3 C py 105 -2.233089 4 O dxx
center of mass
--------------
x = -0.04786643 y = 0.02009235 z = -0.00296625
moments of inertia (a.u.)
------------------
752.384591807370 -582.647600185972 153.706371798417
-582.647600185972 2048.920649886402 3.603817214902
153.706371798417 3.603817214902 2740.370707094236
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.419512 0.592501 0.592501 0.234509
1 0 1 0 -0.125538 0.139430 0.139430 -0.404398
1 0 0 1 0.270837 0.046893 0.046893 0.177051
2 2 0 0 -44.425588 -569.860712 -569.860712 1095.295835
2 1 1 0 -0.429954 -158.196395 -158.196395 315.962835
2 1 0 1 -2.921800 42.617884 42.617884 -88.157568
2 0 2 0 -42.158969 -227.509744 -227.509744 412.860518
2 0 1 1 -1.172753 1.654454 1.654454 -4.481660
2 0 0 2 -45.207391 -32.402237 -32.402237 19.597083
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.809241 -3.156895 -0.257398 0.001433 0.003997 -0.004446
2 C -3.289105 -2.941598 0.565815 0.002270 -0.002455 0.001556
3 C -2.372660 -0.208358 0.377988 0.001235 -0.001974 -0.001032
4 O -3.941331 1.467483 0.592990 -0.003853 0.003320 0.001144
5 C 0.370663 0.354583 0.050135 0.002587 -0.000601 -0.001065
6 C 1.137290 2.883003 0.090741 0.000298 0.000249 -0.000054
7 C 3.657533 3.510268 -0.205506 -0.001105 0.000122 0.000210
8 C 5.455508 1.616553 -0.545472 0.000616 0.000188 -0.000041
9 C 4.714450 -0.903255 -0.587736 -0.000428 -0.000731 -0.000116
10 C 2.185094 -1.532432 -0.290900 0.000681 0.000931 0.000010
11 H -6.768490 -1.841786 0.561369 -0.000792 -0.002433 0.002457
12 H -2.185244 -4.248372 -0.566441 -0.000762 -0.000654 0.001032
13 H -3.066514 -3.490519 2.558592 -0.000423 0.001477 0.000295
14 H -0.283192 4.318940 0.354706 0.001056 -0.001289 -0.000226
15 H 4.226069 5.469353 -0.174237 -0.000660 -0.001027 0.000004
16 H 7.423414 2.105027 -0.778104 -0.000969 -0.000256 0.000169
17 H 6.098855 -2.376696 -0.857365 -0.001013 0.000708 0.000080
18 H 1.641546 -3.497627 -0.336598 -0.000173 0.000428 0.000024
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 69.90 |
----------------------------------------
| WALL | 0.04 | 70.44 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -460.26034145 -5.1D-04 0.00514 0.00082 0.01972 0.08503 1955.4
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 1.40756 -0.00012
2 Stretch 1 11 0.96421 -0.00024
3 Stretch 2 3 1.52874 -0.00042
4 Stretch 2 12 1.08554 -0.00056
5 Stretch 2 13 1.10013 -0.00015
6 Stretch 3 4 1.22003 0.00514
7 Stretch 3 5 1.49207 0.00073
8 Stretch 5 6 1.39830 -0.00156
9 Stretch 5 10 1.39700 -0.00131
10 Stretch 6 7 1.38325 -0.00202
11 Stretch 6 14 1.07793 -0.00167
12 Stretch 7 8 1.39350 -0.00050
13 Stretch 7 15 1.07960 -0.00117
14 Stretch 8 9 1.39007 -0.00059
15 Stretch 8 16 1.08001 -0.00101
16 Stretch 9 10 1.38818 -0.00169
17 Stretch 9 17 1.07935 -0.00121
18 Stretch 10 18 1.07925 -0.00037
19 Bend 1 2 3 110.91719 -0.00122
20 Bend 1 2 12 106.70513 -0.00008
21 Bend 1 2 13 112.13142 0.00068
22 Bend 2 1 11 107.53561 0.00026
23 Bend 2 3 4 117.76271 0.00019
24 Bend 2 3 5 120.33804 -0.00114
25 Bend 3 2 12 113.33507 0.00052
26 Bend 3 2 13 106.15085 0.00015
27 Bend 3 5 6 118.13359 -0.00021
28 Bend 3 5 10 122.75272 -0.00021
29 Bend 4 3 5 121.85086 0.00096
30 Bend 5 6 7 120.50385 0.00021
31 Bend 5 6 14 118.30703 -0.00019
32 Bend 5 10 9 120.38909 0.00009
33 Bend 5 10 18 120.56240 -0.00019
34 Bend 6 5 10 119.11367 0.00042
35 Bend 6 7 8 120.02362 -0.00006
36 Bend 6 7 15 119.82647 -0.00016
37 Bend 7 6 14 121.18905 -0.00002
38 Bend 7 8 9 119.95280 -0.00037
39 Bend 7 8 16 120.06259 0.00019
40 Bend 8 7 15 120.14989 0.00022
41 Bend 8 9 10 120.01693 -0.00028
42 Bend 8 9 17 120.23834 0.00027
43 Bend 9 8 16 119.98457 0.00018
44 Bend 9 10 18 119.04785 0.00011
45 Bend 10 9 17 119.74439 0.00001
46 Bend 12 2 13 107.65337 0.00002
47 Torsion 1 2 3 4 28.95428 0.00058
48 Torsion 1 2 3 5 -153.52877 0.00069
49 Torsion 2 3 5 6 -174.98309 0.00001
50 Torsion 2 3 5 10 4.97094 0.00005
51 Torsion 3 2 1 11 -48.15355 -0.00107
52 Torsion 3 5 6 7 -179.96992 0.00001
53 Torsion 3 5 6 14 -0.06727 0.00002
54 Torsion 3 5 10 9 179.98476 -0.00005
55 Torsion 3 5 10 18 0.28309 -0.00001
56 Torsion 4 3 2 12 148.95565 -0.00003
57 Torsion 4 3 2 13 -93.08964 0.00037
58 Torsion 4 3 5 6 2.43014 0.00009
59 Torsion 4 3 5 10 -177.61584 0.00013
60 Torsion 5 3 2 12 -33.52739 0.00007
61 Torsion 5 3 2 13 84.42731 0.00047
62 Torsion 5 6 7 8 -0.05729 0.00003
63 Torsion 5 6 7 15 179.88650 0.00001
64 Torsion 5 10 9 8 0.03214 0.00004
65 Torsion 5 10 9 17 -179.75730 0.00004
66 Torsion 6 5 10 9 -0.06165 -0.00001
67 Torsion 6 5 10 18 -179.76332 0.00003
68 Torsion 6 7 8 9 0.02678 0.00000
69 Torsion 6 7 8 16 179.96026 -0.00001
70 Torsion 7 6 5 10 0.07433 -0.00003
71 Torsion 7 8 9 10 -0.01423 -0.00004
72 Torsion 7 8 9 17 179.77416 -0.00003
73 Torsion 8 7 6 14 -179.95710 0.00002
74 Torsion 8 9 10 18 179.73829 0.00000
75 Torsion 9 8 7 15 -179.91682 0.00002
76 Torsion 10 5 6 14 179.97698 -0.00002
77 Torsion 10 9 8 16 -179.94776 -0.00003
78 Torsion 11 1 2 12 -172.03275 -0.00091
79 Torsion 11 1 2 13 70.33092 -0.00126
80 Torsion 14 6 7 15 -0.01331 0.00000
81 Torsion 15 7 8 16 0.01666 0.00001
82 Torsion 16 8 9 17 -0.15937 -0.00002
83 Torsion 17 9 10 18 -0.05115 -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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.95275E-07
Largest S eigenvalue : 5.87649E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.95D-07 2.14D-06 3.01D-06 5.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 1959.7
Time prior to 1st pass: 1959.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2603783019 -9.44D+02 1.96D-04 1.56D-03 1993.8
d= 0,ls=0.0,diis 2 -460.2606074378 -2.29D-04 2.78D-05 3.57D-05 2028.6
d= 0,ls=0.0,diis 3 -460.2606051807 2.26D-06 1.42D-05 6.47D-05 2062.6
d= 0,ls=0.0,diis 4 -460.2606113301 -6.15D-06 5.27D-06 5.40D-06 2097.1
d= 0,ls=0.0,diis 5 -460.2606117296 -3.99D-07 1.56D-06 9.74D-07 2132.0
Total DFT energy = -460.260611729599
One electron energy = -1582.083684834788
Coulomb energy = 702.199335746889
Exchange-Corr. energy = -63.639568785696
Nuclear repulsion energy = 483.263306143996
Numeric. integr. density = 71.999964682996
Total iterative time = 172.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913565D+01
MO Center= -3.1D+00, -1.7D+00, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552705 1 O s 2 0.463315 1 O s
10 0.034322 1 O s 43 0.026270 2 C s
Vector 2 Occ=2.000000D+00 E=-1.913198D+01
MO Center= -2.1D+00, 7.7D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552674 4 O s 89 0.463336 4 O s
97 0.041950 4 O s
Vector 3 Occ=2.000000D+00 E=-1.027663D+01
MO Center= -1.3D+00, -1.1D-01, 2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565232 3 C s 60 0.452995 3 C s
68 0.059597 3 C s 64 0.034139 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023738D+01
MO Center= -1.7D+00, -1.6D+00, 3.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565288 2 C s 31 0.452967 2 C s
39 0.068388 2 C s 43 0.037366 2 C s
35 0.030292 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020588D+01
MO Center= 2.8D-01, 9.8D-02, 8.2D-03, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.538871 5 C s 118 0.431497 5 C s
262 0.169407 10 C s 263 0.135721 10 C s
126 0.050191 5 C s 217 -0.036695 8 C s
122 0.034442 5 C s 130 -0.034039 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020490D+01
MO Center= 1.1D+00, -7.2D-01, -1.4D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.538422 10 C s 263 0.431238 10 C s
117 -0.169499 5 C s 118 -0.135703 5 C s
267 0.038723 10 C s 271 0.038439 10 C s
217 0.033696 8 C s 188 -0.028617 7 C s
233 0.027968 9 C s 130 0.027616 5 C s
Vector 7 Occ=2.000000D+00 E=-1.020262D+01
MO Center= 2.9D+00, 8.5D-01, -2.9D-01, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562364 8 C s 205 0.450572 8 C s
213 0.052505 8 C s 217 -0.051100 8 C s
233 0.046680 9 C s 209 0.037605 8 C s
234 0.037497 9 C s 130 -0.033545 5 C s
175 0.030517 7 C s
Vector 8 Occ=2.000000D+00 E=-1.019908D+01
MO Center= 2.5D+00, -4.7D-01, -3.1D-01, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562401 9 C s 234 0.450571 9 C s
242 0.050892 9 C s 204 -0.046448 8 C s
205 -0.037130 8 C s 238 0.037080 9 C s
217 0.032737 8 C s 262 -0.028535 10 C s
Vector 9 Occ=2.000000D+00 E=-1.019760D+01
MO Center= 1.4D+00, 1.7D+00, -4.3D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.426825 7 C s 146 0.369177 6 C s
176 0.342028 7 C s 147 0.295806 6 C s
184 0.039244 7 C s 217 0.034482 8 C s
180 0.027166 7 C s 151 0.026540 6 C s
155 0.025863 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019698D+01
MO Center= 1.2D+00, 1.7D+00, -2.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.427498 6 C s 175 -0.369022 7 C s
147 0.342353 6 C s 176 -0.295559 7 C s
155 0.036989 6 C s 184 -0.034385 7 C s
246 -0.032595 9 C s 151 0.029984 6 C s
180 -0.025891 7 C s
Vector 11 Occ=2.000000D+00 E=-1.067222D+00
MO Center= -2.0D+00, 8.5D-02, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.419056 4 O s 97 0.292218 4 O s
6 0.209617 1 O s 64 0.204972 3 C s
89 -0.144358 4 O s 10 0.133519 1 O s
35 0.104690 2 C s 88 -0.093732 4 O s
60 -0.089616 3 C s 68 0.081704 3 C s
Vector 12 Occ=2.000000D+00 E=-1.028458D+00
MO Center= -2.7D+00, -1.1D+00, 6.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.468410 1 O s 10 0.294263 1 O s
93 -0.227114 4 O s 97 -0.158814 4 O s
2 -0.157103 1 O s 35 0.121138 2 C s
1 -0.101865 1 O s 291 0.081098 11 H s
64 -0.078006 3 C s 89 0.077521 4 O s
Vector 13 Occ=2.000000D+00 E=-8.837796D-01
MO Center= 1.4D+00, 4.5D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.220144 10 C s 122 0.218096 5 C s
151 0.205316 6 C s 209 0.202428 8 C s
238 0.200042 9 C s 180 0.193631 7 C s
118 -0.082733 5 C s 126 0.080935 5 C s
263 -0.079975 10 C s 234 -0.075316 9 C s
Vector 14 Occ=2.000000D+00 E=-7.896455D-01
MO Center= 9.5D-01, 2.8D-01, -5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.263717 5 C s 209 -0.252921 8 C s
180 -0.187020 7 C s 64 0.156609 3 C s
267 0.143364 10 C s 238 -0.120074 9 C s
93 -0.112804 4 O s 35 0.111274 2 C s
97 -0.103590 4 O s 118 -0.098779 5 C s
Vector 15 Occ=2.000000D+00 E=-7.727267D-01
MO Center= 1.5D+00, 5.0D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278445 6 C s 238 -0.272750 9 C s
267 -0.222645 10 C s 180 0.218935 7 C s
242 -0.104270 9 C s 147 -0.103084 6 C s
234 0.101574 9 C s 155 0.097079 6 C s
263 0.082315 10 C s 176 -0.081423 7 C s
Vector 16 Occ=2.000000D+00 E=-7.275586D-01
MO Center= -9.8D-01, -8.5D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.355899 2 C s 64 0.168239 3 C s
6 -0.152764 1 O s 209 0.141373 8 C s
31 -0.123642 2 C s 43 -0.113147 2 C s
10 -0.110889 1 O s 267 -0.110697 10 C s
39 0.103299 2 C s 66 -0.102124 3 C py
Vector 17 Occ=2.000000D+00 E=-6.476693D-01
MO Center= 7.7D-01, 1.8D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.229865 8 C s 122 0.182656 5 C s
267 -0.169272 10 C s 64 0.159981 3 C s
35 -0.140906 2 C s 180 -0.131072 7 C s
43 0.112644 2 C s 65 0.103680 3 C px
151 -0.101678 6 C s 217 -0.095552 8 C s
Vector 18 Occ=2.000000D+00 E=-6.284764D-01
MO Center= 1.3D+00, 4.0D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.223661 9 C s 151 0.219996 6 C s
180 -0.186059 7 C s 267 -0.184423 10 C s
124 0.133676 5 C py 211 -0.127707 8 C py
120 0.094931 5 C py 207 -0.091631 8 C py
268 0.088942 10 C px 181 -0.085680 7 C px
Vector 19 Occ=2.000000D+00 E=-5.767293D-01
MO Center= 5.1D-03, -1.2D-01, -1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.231522 3 C s 93 -0.133007 4 O s
123 -0.125996 5 C px 97 -0.125312 4 O s
7 -0.116031 1 O px 122 -0.107306 5 C s
238 0.107234 9 C s 37 0.103165 2 C py
153 0.103132 6 C py 209 -0.097304 8 C s
Vector 20 Occ=2.000000D+00 E=-5.485261D-01
MO Center= -2.7D-01, -2.8D-01, 3.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.206069 2 C s 37 -0.128667 2 C py
74 0.122398 3 C py 8 -0.107991 1 O py
73 0.102145 3 C px 7 0.098391 1 O px
66 0.097389 3 C py 269 -0.096672 10 C py
362 0.092867 18 H s 65 0.092059 3 C px
Vector 21 Occ=2.000000D+00 E=-5.153764D-01
MO Center= -5.3D-01, -3.0D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.151777 3 C s 7 0.132019 1 O px
38 -0.125675 2 C pz 97 -0.125551 4 O s
210 -0.114027 8 C px 93 -0.109301 4 O s
312 -0.102787 13 H s 43 -0.102197 2 C s
342 -0.098799 16 H s 180 0.098103 7 C s
Vector 22 Occ=2.000000D+00 E=-4.906520D-01
MO Center= -3.5D-01, -3.9D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.231127 2 C s 130 -0.162623 5 C s
38 0.149719 2 C pz 312 0.133381 13 H s
73 0.125521 3 C px 74 0.118385 3 C py
268 0.112242 10 C px 34 0.103934 2 C pz
37 -0.102235 2 C py 311 0.100494 13 H s
Vector 23 Occ=2.000000D+00 E=-4.814855D-01
MO Center= 1.9D-01, 1.5D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.179335 2 C s 97 0.139290 4 O s
93 0.135736 4 O s 95 0.132925 4 O py
211 -0.125556 8 C py 65 0.122707 3 C px
124 -0.121364 5 C py 152 0.110596 6 C px
74 0.109178 3 C py 239 0.101024 9 C px
Vector 24 Occ=2.000000D+00 E=-4.693834D-01
MO Center= 6.7D-01, -4.3D-02, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.157681 7 C py 122 0.145212 5 C s
269 0.128500 10 C py 36 -0.114281 2 C px
332 0.114634 15 H s 7 0.111579 1 O px
178 0.111696 7 C py 210 0.105111 8 C px
302 -0.103201 12 H s 209 -0.102463 8 C s
Vector 25 Occ=2.000000D+00 E=-4.543638D-01
MO Center= -1.4D-01, 1.0D-02, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.146940 4 O px 240 0.142240 9 C py
153 0.139237 6 C py 97 -0.130714 4 O s
211 -0.122464 8 C py 124 -0.119501 5 C py
98 0.108914 4 O px 66 0.107017 3 C py
90 0.103065 4 O px 236 0.100528 9 C py
Vector 26 Occ=2.000000D+00 E=-4.464797D-01
MO Center= 1.1D+00, 4.9D-01, -8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.155430 6 C px 239 0.155949 9 C px
322 -0.131018 14 H s 352 0.122672 17 H s
269 -0.119598 10 C py 182 -0.116348 7 C py
153 -0.112143 6 C py 235 0.109382 9 C px
148 0.108589 6 C px 321 -0.101619 14 H s
Vector 27 Occ=2.000000D+00 E=-4.300130D-01
MO Center= -9.7D-01, -2.1D-01, 9.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153069 1 O px 95 0.150506 4 O py
97 0.148867 4 O s 94 -0.135650 4 O px
36 -0.128165 2 C px 302 -0.127832 12 H s
217 0.126549 8 C s 65 0.121322 3 C px
11 0.113841 1 O px 91 0.107137 4 O py
Vector 28 Occ=2.000000D+00 E=-4.129637D-01
MO Center= -6.7D-01, -1.1D-01, 6.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.181362 4 O pz 100 0.154074 4 O pz
67 0.152125 3 C pz 125 0.139721 5 C pz
9 -0.134216 1 O pz 92 0.123468 4 O pz
13 -0.110146 1 O pz 63 0.101812 3 C pz
154 0.100044 6 C pz 71 0.097947 3 C pz
Vector 29 Occ=2.000000D+00 E=-3.855259D-01
MO Center= 1.2D+00, 3.6D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.128819 7 C px 210 -0.124399 8 C px
239 0.123547 9 C px 152 -0.114788 6 C px
342 -0.115162 16 H s 268 -0.104040 10 C px
8 0.101812 1 O py 341 -0.100336 16 H s
10 -0.092052 1 O s 177 0.092072 7 C px
Vector 30 Occ=2.000000D+00 E=-3.794900D-01
MO Center= 5.6D-01, 4.5D-01, -5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.183451 4 O pz 100 0.156384 4 O pz
92 0.124830 4 O pz 241 -0.125271 9 C pz
183 -0.121262 7 C pz 67 0.116686 3 C pz
212 -0.110721 8 C pz 152 -0.105250 6 C px
210 -0.103566 8 C px 270 -0.088314 10 C pz
Vector 31 Occ=2.000000D+00 E=-3.684242D-01
MO Center= 9.7D-01, 4.6D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.141914 5 C py 211 -0.137770 8 C py
153 -0.131138 6 C py 182 0.128329 7 C py
240 0.120461 9 C py 322 -0.118498 14 H s
269 -0.113064 10 C py 352 -0.104828 17 H s
120 0.100728 5 C py 321 -0.100640 14 H s
Vector 32 Occ=2.000000D+00 E=-3.534035D-01
MO Center= -1.8D+00, -9.1D-01, -4.9D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.221815 1 O py 10 -0.185925 1 O s
12 0.177178 1 O py 72 -0.174029 3 C s
4 0.154679 1 O py 217 0.140244 8 C s
9 0.129314 1 O pz 96 0.125802 4 O pz
6 -0.122396 1 O s 302 0.121857 12 H s
Vector 33 Occ=2.000000D+00 E=-3.022920D-01
MO Center= -2.5D+00, -1.0D+00, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.283447 1 O pz 13 0.255676 1 O pz
5 0.195233 1 O pz 8 -0.190612 1 O py
12 -0.182494 1 O py 94 -0.151836 4 O px
98 -0.143999 4 O px 95 -0.139015 4 O py
4 -0.131204 1 O py 99 -0.129860 4 O py
Vector 34 Occ=2.000000D+00 E=-2.814003D-01
MO Center= 1.3D+00, 5.2D-01, -9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.217638 7 C pz 270 -0.213778 10 C pz
274 -0.180738 10 C pz 187 0.179525 7 C pz
125 -0.154935 5 C pz 212 0.151433 8 C pz
179 0.143067 7 C pz 266 -0.141072 10 C pz
216 0.124296 8 C pz 129 -0.122010 5 C pz
Vector 35 Occ=2.000000D+00 E=-2.780762D-01
MO Center= 1.3D+00, 5.2D-01, -9.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.216183 6 C pz 241 -0.216690 9 C pz
245 -0.182195 9 C pz 158 0.175946 6 C pz
125 0.164531 5 C pz 212 -0.151462 8 C pz
237 -0.142746 9 C pz 150 0.141762 6 C pz
129 0.131851 5 C pz 216 -0.125253 8 C pz
Vector 36 Occ=2.000000D+00 E=-2.677942D-01
MO Center= -1.8D+00, -1.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.294232 2 C s 95 0.217641 4 O py
99 0.211566 4 O py 130 -0.209536 5 C s
94 0.208305 4 O px 98 0.203260 4 O px
74 0.174880 3 C py 73 0.171161 3 C px
9 0.154340 1 O pz 91 0.153197 4 O py
Vector 37 Occ=0.000000D+00 E=-8.012154D-02
MO Center= 1.1D-01, 3.1D-01, 5.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.293252 5 C pz 71 0.288878 3 C pz
216 0.236393 8 C pz 67 0.231549 3 C pz
100 -0.220598 4 O pz 162 -0.215977 6 C pz
96 -0.200246 4 O pz 220 0.194149 8 C pz
278 -0.186247 10 C pz 72 0.181201 3 C s
Vector 38 Occ=0.000000D+00 E=-3.473433D-02
MO Center= 1.5D+00, 4.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.487524 10 C pz 249 -0.436895 9 C pz
191 0.404055 7 C pz 162 -0.330535 6 C pz
274 0.314431 10 C pz 187 0.309368 7 C pz
245 -0.298694 9 C pz 158 -0.291888 6 C pz
43 0.229440 2 C s 183 0.210687 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.522443D-02
MO Center= 2.1D+00, -6.7D-01, -7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.487042 2 C s 131 4.412799 5 C px
217 3.753791 8 C s 130 3.355216 5 C s
72 2.321255 3 C s 159 -2.243137 6 C s
246 -2.012354 9 C s 354 -1.922826 17 H s
188 -1.499725 7 C s 247 1.311748 9 C px
Vector 40 Occ=0.000000D+00 E=-1.483244D-03
MO Center= 5.8D-01, -1.8D-01, 3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.237731 2 C s 344 2.075649 16 H s
218 -1.622121 8 C px 188 -1.584528 7 C s
314 -1.473888 13 H s 334 1.307738 15 H s
277 -1.013824 10 C py 364 -0.855168 18 H s
159 -0.843525 6 C s 304 -0.784112 12 H s
Vector 41 Occ=0.000000D+00 E= 4.488813D-03
MO Center= 1.0D+00, 3.6D-01, 1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -2.480468 15 H s 246 -2.461985 9 C s
188 2.447882 7 C s 354 2.185256 17 H s
247 -1.901084 9 C px 364 1.872970 18 H s
217 1.817203 8 C s 275 -1.715741 10 C s
190 1.579953 7 C py 219 -1.556546 8 C py
Vector 42 Occ=0.000000D+00 E= 1.410345D-02
MO Center= 1.5D+00, 5.5D-01, 8.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.090426 5 C s 246 -2.944417 9 C s
131 2.679902 5 C px 344 2.518762 16 H s
218 -2.250701 8 C px 72 2.152590 3 C s
334 -2.080309 15 H s 277 -1.872200 10 C py
364 -1.876095 18 H s 190 1.806832 7 C py
Vector 43 Occ=0.000000D+00 E= 2.010592D-02
MO Center= -1.1D+00, -2.0D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.060517 18 H s 130 -2.866329 5 C s
246 2.769417 9 C s 72 -2.733536 3 C s
131 -2.436264 5 C px 277 2.435044 10 C py
334 2.013354 15 H s 188 1.767826 7 C s
344 -1.723562 16 H s 73 -1.700071 3 C px
Vector 44 Occ=0.000000D+00 E= 2.412142D-02
MO Center= -4.5D-02, -1.0D+00, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.447981 2 C s 314 -3.540125 13 H s
304 3.312102 12 H s 130 -2.985549 5 C s
218 2.551055 8 C px 344 -2.497399 16 H s
217 -2.065287 8 C s 46 1.920792 2 C pz
73 1.837591 3 C px 74 1.725758 3 C py
Vector 45 Occ=0.000000D+00 E= 2.912010D-02
MO Center= 1.3D+00, -1.1D-01, -1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.297035 9 C s 130 -5.417408 5 C s
161 -4.900280 6 C py 131 -4.718794 5 C px
354 4.490815 17 H s 324 4.402708 14 H s
248 4.268251 9 C py 72 -4.116333 3 C s
344 -3.369630 16 H s 218 3.134802 8 C px
Vector 46 Occ=0.000000D+00 E= 4.195631D-02
MO Center= 7.3D-01, 3.0D-01, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.063481 9 C s 72 -7.755102 3 C s
130 -7.312405 5 C s 131 -7.079573 5 C px
161 -5.292517 6 C py 188 3.673042 7 C s
159 3.634317 6 C s 43 -3.464790 2 C s
275 3.174590 10 C s 334 -3.085943 15 H s
Vector 47 Occ=0.000000D+00 E= 5.193201D-02
MO Center= 9.1D-01, 1.1D+00, -6.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.842614 5 C s 217 11.298767 8 C s
188 -9.167442 7 C s 159 -7.352251 6 C s
131 6.665109 5 C px 72 6.463279 3 C s
190 6.380806 7 C py 334 -5.498208 15 H s
246 -5.113901 9 C s 275 -4.831680 10 C s
Vector 48 Occ=0.000000D+00 E= 5.784445D-02
MO Center= 1.5D+00, 9.8D-02, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.922421 18 H s 354 -2.815121 17 H s
130 -2.780734 5 C s 188 2.759803 7 C s
277 2.740002 10 C py 43 2.402411 2 C s
72 -2.265909 3 C s 248 -2.181178 9 C py
314 -2.060639 13 H s 131 -1.706134 5 C px
Vector 49 Occ=0.000000D+00 E= 6.334890D-02
MO Center= 3.3D-01, -8.2D-01, -8.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.938675 2 C s 364 6.913909 18 H s
217 6.354313 8 C s 354 -5.106903 17 H s
275 -5.023179 10 C s 304 -4.727079 12 H s
248 -4.600726 9 C py 159 -3.808765 6 C s
131 3.589851 5 C px 277 3.511471 10 C py
Vector 50 Occ=0.000000D+00 E= 7.223262D-02
MO Center= -4.7D-01, -8.2D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.845051 2 C s 131 11.329850 5 C px
159 -6.444676 6 C s 74 5.457321 3 C py
246 -5.153556 9 C s 188 -4.793926 7 C s
217 4.795082 8 C s 45 4.662350 2 C py
73 3.641878 3 C px 130 3.529071 5 C s
Vector 51 Occ=0.000000D+00 E= 8.184317D-02
MO Center= 9.2D-01, 2.9D-01, -6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.290037 2 C s 131 7.773670 5 C px
74 3.912278 3 C py 246 -3.590888 9 C s
72 3.399335 3 C s 73 2.748701 3 C px
188 -2.725214 7 C s 45 2.598774 2 C py
159 -2.520383 6 C s 364 -2.296149 18 H s
Vector 52 Occ=0.000000D+00 E= 9.694918D-02
MO Center= 7.2D-01, -1.0D-01, 4.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.997778 8 C s 131 14.071482 5 C px
159 -13.453691 6 C s 43 12.944868 2 C s
130 12.575533 5 C s 188 -9.616769 7 C s
275 -8.405727 10 C s 246 -7.153521 9 C s
73 6.953459 3 C px 72 6.140629 3 C s
Vector 53 Occ=0.000000D+00 E= 9.732876D-02
MO Center= 1.3D+00, -6.3D-01, 8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 9.868685 5 C px 43 9.232246 2 C s
72 8.444347 3 C s 246 -7.151791 9 C s
364 -6.586912 18 H s 130 5.881829 5 C s
73 5.198060 3 C px 277 -4.654638 10 C py
74 4.384116 3 C py 161 3.762209 6 C py
Vector 54 Occ=0.000000D+00 E= 1.006130D-01
MO Center= -1.1D+00, -4.9D-01, 6.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.055685 8 C s 130 8.893810 5 C s
275 -8.029676 10 C s 248 -6.176125 9 C py
159 -5.413751 6 C s 218 -5.181297 8 C px
276 -4.266338 10 C px 160 -3.959039 6 C px
354 -3.956889 17 H s 131 3.186748 5 C px
Vector 55 Occ=0.000000D+00 E= 1.045614D-01
MO Center= 1.2D+00, 4.8D-01, -9.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.264967 6 C s 73 -6.379618 3 C px
43 -5.856317 2 C s 188 5.508952 7 C s
344 -5.322661 16 H s 218 4.543946 8 C px
45 -3.967686 2 C py 275 3.544130 10 C s
304 -2.680461 12 H s 131 -2.655925 5 C px
Vector 56 Occ=0.000000D+00 E= 1.098151D-01
MO Center= 1.6D+00, 8.5D-01, -7.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.416342 15 H s 188 -5.534075 7 C s
277 -5.307674 10 C py 190 -5.241111 7 C py
218 -4.471585 8 C px 247 4.236006 9 C px
364 -4.173273 18 H s 72 3.732502 3 C s
344 3.354627 16 H s 130 3.148107 5 C s
Vector 57 Occ=0.000000D+00 E= 1.138314D-01
MO Center= 1.3D+00, 4.8D-02, -1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.310026 5 C s 72 13.448650 3 C s
188 -11.038982 7 C s 246 -10.137899 9 C s
131 9.013021 5 C px 218 -8.430393 8 C px
159 -6.875854 6 C s 344 6.480757 16 H s
217 6.362514 8 C s 277 -6.030710 10 C py
Vector 58 Occ=0.000000D+00 E= 1.152849D-01
MO Center= 1.9D+00, 1.1D-01, -1.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 8.153660 7 C py 354 7.733345 17 H s
130 6.747787 5 C s 334 -6.665499 15 H s
217 6.187460 8 C s 248 5.726942 9 C py
247 -5.193596 9 C px 43 -5.134137 2 C s
132 5.050261 5 C py 74 -4.907007 3 C py
Vector 59 Occ=0.000000D+00 E= 1.193160D-01
MO Center= 7.6D-01, -1.4D-01, -6.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.530583 7 C s 219 -10.281273 8 C py
364 9.933520 18 H s 246 -9.848947 9 C s
277 8.618991 10 C py 275 -8.303501 10 C s
248 -7.889756 9 C py 217 6.871224 8 C s
73 -5.673101 3 C px 324 -5.696912 14 H s
Vector 60 Occ=0.000000D+00 E= 1.250571D-01
MO Center= 1.4D+00, -2.1D-02, -7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.336179 9 C s 130 -14.056175 5 C s
217 -12.420917 8 C s 248 9.870551 9 C py
275 9.358923 10 C s 72 -8.766193 3 C s
131 -7.909872 5 C px 161 -7.543586 6 C py
219 7.275403 8 C py 43 6.103476 2 C s
Vector 61 Occ=0.000000D+00 E= 1.292318D-01
MO Center= 7.7D-01, -5.1D-02, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.310235 8 C s 130 18.753567 5 C s
188 -15.564970 7 C s 43 -14.910068 2 C s
218 -12.944140 8 C px 159 -11.723360 6 C s
190 11.083931 7 C py 275 -8.611982 10 C s
73 -7.683144 3 C px 364 -7.270602 18 H s
Vector 62 Occ=0.000000D+00 E= 1.311336D-01
MO Center= 5.5D-01, 6.7D-02, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.537454 9 C s 130 -9.847567 5 C s
217 -8.887950 8 C s 43 8.712621 2 C s
275 8.146571 10 C s 219 7.974134 8 C py
248 6.794963 9 C py 188 -5.838975 7 C s
72 -5.766908 3 C s 189 -4.417542 7 C px
Vector 63 Occ=0.000000D+00 E= 1.362111D-01
MO Center= -9.3D-02, -1.1D+00, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.391101 9 C s 161 -7.858959 6 C py
304 -7.586803 12 H s 72 -6.746104 3 C s
248 6.096310 9 C py 131 -5.266155 5 C px
190 5.193377 7 C py 189 -5.150111 7 C px
314 4.911241 13 H s 130 -4.765436 5 C s
Vector 64 Occ=0.000000D+00 E= 1.413454D-01
MO Center= 1.3D-01, 3.9D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.841350 8 C s 159 -9.862103 6 C s
275 -9.234917 10 C s 188 -7.734988 7 C s
72 -7.390600 3 C s 190 7.392265 7 C py
189 -7.240587 7 C px 161 -7.189814 6 C py
43 -6.818976 2 C s 246 6.683057 9 C s
Vector 65 Occ=0.000000D+00 E= 1.487095D-01
MO Center= 1.7D-01, 8.0D-01, -9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.773197 2 C s 217 -19.112133 8 C s
246 -14.668876 9 C s 74 12.069269 3 C py
131 11.778552 5 C px 161 11.702262 6 C py
73 11.249765 3 C px 190 -9.568204 7 C py
189 8.501664 7 C px 324 -7.678284 14 H s
Vector 66 Occ=0.000000D+00 E= 1.525965D-01
MO Center= 3.0D-01, 4.0D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.713396 2 C s 74 9.135427 3 C py
131 8.653085 5 C px 246 -8.588702 9 C s
73 8.425715 3 C px 161 7.754548 6 C py
45 6.701960 2 C py 190 -6.340437 7 C py
304 5.516867 12 H s 324 -5.202928 14 H s
Vector 67 Occ=0.000000D+00 E= 1.594504D-01
MO Center= 3.4D-01, 3.7D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.785807 8 C s 275 -7.233062 10 C s
43 6.511112 2 C s 159 -5.756074 6 C s
246 -4.544557 9 C s 75 -4.283824 3 C pz
133 3.823038 5 C pz 248 -3.483806 9 C py
278 -3.315434 10 C pz 46 2.699068 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.641630D-01
MO Center= 1.5D-01, -4.3D-01, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.386639 8 C s 188 -7.107069 7 C s
248 -5.508174 9 C py 277 5.426154 10 C py
219 5.182458 8 C py 159 -4.911023 6 C s
275 -4.871364 10 C s 130 4.444468 5 C s
44 4.342915 2 C px 131 4.220828 5 C px
Vector 69 Occ=0.000000D+00 E= 1.675613D-01
MO Center= 2.0D-02, -4.0D-01, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.666405 8 C s 246 -22.413505 9 C s
43 21.061652 2 C s 275 -19.716857 10 C s
159 -13.239339 6 C s 219 -11.703009 8 C py
188 10.930487 7 C s 74 9.582293 3 C py
248 -9.504387 9 C py 73 7.385257 3 C px
Vector 70 Occ=0.000000D+00 E= 1.688275D-01
MO Center= 1.7D+00, 7.9D-01, -1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.373496 8 C s 43 -16.602882 2 C s
188 -10.909231 7 C s 189 -9.865738 7 C px
247 -7.975428 9 C px 131 -7.926890 5 C px
246 7.909700 9 C s 130 7.866159 5 C s
334 7.668641 15 H s 354 7.272431 17 H s
Vector 71 Occ=0.000000D+00 E= 1.774279D-01
MO Center= -7.8D-01, -4.6D-01, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.545263 2 C s 159 -13.167926 6 C s
131 12.017715 5 C px 217 10.174929 8 C s
74 9.853733 3 C py 188 -9.184324 7 C s
73 8.192655 3 C px 275 -5.964975 10 C s
45 4.590903 2 C py 246 -4.574199 9 C s
Vector 72 Occ=0.000000D+00 E= 1.851115D-01
MO Center= 2.2D-01, 5.0D-01, -4.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 49.796949 7 C s 130 -40.140555 5 C s
43 29.218736 2 C s 72 -27.894673 3 C s
74 15.348057 3 C py 219 -15.269279 8 C py
248 -13.652065 9 C py 132 -12.810326 5 C py
159 11.991997 6 C s 247 -12.000433 9 C px
Vector 73 Occ=0.000000D+00 E= 1.870402D-01
MO Center= 6.9D-01, -1.4D+00, -1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.429791 9 C s 72 -20.253085 3 C s
364 18.144803 18 H s 131 -15.820104 5 C px
217 15.595613 8 C s 130 -14.403943 5 C s
277 13.949006 10 C py 189 -12.560104 7 C px
276 -12.056070 10 C px 132 -10.506557 5 C py
Vector 74 Occ=0.000000D+00 E= 2.007163D-01
MO Center= 5.9D-01, -1.4D-02, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 27.568432 9 C s 217 -23.518615 8 C s
275 20.414925 10 C s 219 17.813049 8 C py
43 17.410566 2 C s 130 -16.306335 5 C s
188 -14.165408 7 C s 248 13.996684 9 C py
74 10.388067 3 C py 189 -8.339977 7 C px
Vector 75 Occ=0.000000D+00 E= 2.102349D-01
MO Center= 5.7D-01, -2.3D-02, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 56.011487 5 C s 246 -54.543610 9 C s
72 40.501918 3 C s 217 33.727959 8 C s
131 30.029624 5 C px 275 -22.359598 10 C s
161 19.770948 6 C py 219 -18.245839 8 C py
43 -17.803900 2 C s 189 16.691295 7 C px
Vector 76 Occ=0.000000D+00 E= 2.121622D-01
MO Center= 5.7D-01, 7.0D-02, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.719539 8 C s 275 -31.114944 10 C s
246 -25.316722 9 C s 159 -21.218670 6 C s
130 17.041530 5 C s 248 -15.184639 9 C py
219 -13.077784 8 C py 131 11.763947 5 C px
247 -9.289811 9 C px 218 -6.843425 8 C px
Vector 77 Occ=0.000000D+00 E= 2.187804D-01
MO Center= 9.7D-02, -5.6D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.245639 3 C s 130 17.089787 5 C s
246 -15.228603 9 C s 131 12.469459 5 C px
217 -11.353978 8 C s 189 10.377377 7 C px
161 7.937726 6 C py 159 7.493712 6 C s
247 6.495614 9 C px 43 -6.046724 2 C s
Vector 78 Occ=0.000000D+00 E= 2.209148D-01
MO Center= -3.2D-01, -2.1D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.611192 8 C s 159 -21.591992 6 C s
275 -17.533161 10 C s 43 15.433695 2 C s
188 -15.419710 7 C s 131 15.029881 5 C px
130 14.026887 5 C s 160 -10.251059 6 C px
190 10.065385 7 C py 218 -9.201989 8 C px
Vector 79 Occ=0.000000D+00 E= 2.264552D-01
MO Center= -1.7D-01, -2.9D-01, 9.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.405417 2 C s 188 -44.564641 7 C s
131 42.319515 5 C px 159 -42.290385 6 C s
74 27.089982 3 C py 217 24.073016 8 C s
73 21.449650 3 C px 219 17.824704 8 C py
130 16.709401 5 C s 247 14.634410 9 C px
Vector 80 Occ=0.000000D+00 E= 2.379610D-01
MO Center= -5.5D-01, 2.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.769896 9 C s 43 22.496154 2 C s
72 -21.129514 3 C s 130 -20.085672 5 C s
189 -16.996577 7 C px 217 16.523065 8 C s
74 15.314135 3 C py 159 -14.762325 6 C s
219 14.476080 8 C py 73 11.963170 3 C px
Vector 81 Occ=0.000000D+00 E= 2.603138D-01
MO Center= -6.9D-01, -4.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.787004 7 C s 130 -12.980874 5 C s
72 -12.291915 3 C s 276 -7.760308 10 C px
132 -6.573485 5 C py 131 -6.232060 5 C px
217 6.031476 8 C s 248 -5.709615 9 C py
247 -4.603110 9 C px 219 -4.367744 8 C py
Vector 82 Occ=0.000000D+00 E= 2.633864D-01
MO Center= 5.6D-01, -4.0D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.897473 7 C s 246 -32.381786 9 C s
219 -23.930594 8 C py 159 19.107867 6 C s
217 -18.146131 8 C s 130 -17.597421 5 C s
248 -17.132967 9 C py 277 16.186605 10 C py
189 15.532641 7 C px 190 -15.268325 7 C py
Vector 83 Occ=0.000000D+00 E= 2.640889D-01
MO Center= 1.3D+00, 3.9D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.793959 7 C s 217 25.994958 8 C s
246 -25.514717 9 C s 219 -24.315688 8 C py
275 -23.772188 10 C s 247 -18.295444 9 C px
248 -18.030268 9 C py 72 -12.687216 3 C s
160 -10.702258 6 C px 277 9.804477 10 C py
Vector 84 Occ=0.000000D+00 E= 2.705390D-01
MO Center= 3.2D-01, -4.6D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.462146 8 C s 43 -33.091045 2 C s
130 18.322708 5 C s 246 18.258815 9 C s
276 -17.542646 10 C px 275 -16.186367 10 C s
188 -15.794749 7 C s 189 -14.857786 7 C px
72 -14.322099 3 C s 73 -13.860834 3 C px
Vector 85 Occ=0.000000D+00 E= 2.790072D-01
MO Center= 8.7D-01, 5.3D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.315809 3 C s 246 -35.431858 9 C s
130 26.178835 5 C s 161 22.550147 6 C py
131 21.793749 5 C px 217 -19.335667 8 C s
189 18.675442 7 C px 73 13.829374 3 C px
276 13.008881 10 C px 219 -10.747274 8 C py
Vector 86 Occ=0.000000D+00 E= 2.812002D-01
MO Center= -9.5D-01, 7.3D-02, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.951131 8 C s 72 -22.657719 3 C s
43 -22.177040 2 C s 188 19.225542 7 C s
73 -19.084745 3 C px 74 -16.485048 3 C py
160 -16.537119 6 C px 276 -16.138532 10 C px
247 -15.530699 9 C px 131 -14.841810 5 C px
Vector 87 Occ=0.000000D+00 E= 2.928099D-01
MO Center= 7.9D-01, 3.1D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.940253 2 C s 188 -17.809640 7 C s
159 -17.379178 6 C s 247 13.441626 9 C px
73 12.753193 3 C px 72 12.336408 3 C s
131 11.084368 5 C px 74 10.073458 3 C py
218 -9.913446 8 C px 160 9.458620 6 C px
Vector 88 Occ=0.000000D+00 E= 3.013944D-01
MO Center= -1.2D+00, 4.8D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -21.238018 8 C s 43 19.557254 2 C s
246 -14.117605 9 C s 190 -13.686149 7 C py
73 13.590169 3 C px 74 13.355705 3 C py
72 12.906843 3 C s 161 12.129122 6 C py
131 11.648071 5 C px 276 8.486720 10 C px
Vector 89 Occ=0.000000D+00 E= 3.069860D-01
MO Center= -9.5D-01, -2.2D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.665201 8 C s 275 -16.625406 10 C s
218 -9.914734 8 C px 248 -9.826721 9 C py
130 8.917230 5 C s 159 -8.717730 6 C s
276 -8.459823 10 C px 219 -8.303097 8 C py
246 -7.878591 9 C s 73 -7.436523 3 C px
Vector 90 Occ=0.000000D+00 E= 3.113161D-01
MO Center= -1.5D+00, -4.7D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -24.392637 9 C s 43 23.808361 2 C s
131 21.020110 5 C px 74 20.335585 3 C py
72 18.393525 3 C s 73 11.815000 3 C px
217 -11.293076 8 C s 161 10.934741 6 C py
276 10.520584 10 C px 160 9.756235 6 C px
Vector 91 Occ=0.000000D+00 E= 3.180351D-01
MO Center= 4.1D-01, 5.6D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.001969 2 C s 188 20.043197 7 C s
246 -16.897870 9 C s 190 -15.847742 7 C py
130 -13.276640 5 C s 248 -12.531538 9 C py
74 9.720645 3 C py 73 8.834995 3 C px
334 8.163386 15 H s 219 -7.287764 8 C py
Vector 92 Occ=0.000000D+00 E= 3.279966D-01
MO Center= -2.0D-02, 2.6D-01, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.701053 5 C s 246 -16.782211 9 C s
72 14.761124 3 C s 74 -13.054841 3 C py
217 12.532642 8 C s 43 -11.442710 2 C s
218 -10.399704 8 C px 219 -9.802970 8 C py
189 9.476609 7 C px 275 -9.062985 10 C s
Vector 93 Occ=0.000000D+00 E= 3.380353D-01
MO Center= 2.5D-01, 4.5D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.146627 8 C s 248 -24.119210 9 C py
188 20.897313 7 C s 275 -19.439427 10 C s
276 -18.215101 10 C px 72 -17.653609 3 C s
132 -14.070216 5 C py 160 -13.198080 6 C px
277 12.637090 10 C py 74 11.738858 3 C py
Vector 94 Occ=0.000000D+00 E= 3.422134D-01
MO Center= 1.2D-01, 1.0D-01, -5.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.739706 8 C s 246 17.730782 9 C s
72 -16.351108 3 C s 159 -14.099229 6 C s
218 -13.901547 8 C px 161 -13.473688 6 C py
190 13.188998 7 C py 276 -11.484743 10 C px
189 -10.707034 7 C px 277 -10.657532 10 C py
Vector 95 Occ=0.000000D+00 E= 3.515064D-01
MO Center= 2.8D-02, -1.0D-02, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.081562 2 C s 74 22.587280 3 C py
130 -20.404000 5 C s 217 -20.496643 8 C s
73 18.695290 3 C px 161 11.407911 6 C py
276 9.326760 10 C px 132 -9.130823 5 C py
190 -8.066052 7 C py 248 6.435163 9 C py
Vector 96 Occ=0.000000D+00 E= 3.611114D-01
MO Center= -5.6D-01, -3.5D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.286154 8 C s 72 -29.358225 3 C s
276 -18.156960 10 C px 160 -16.607552 6 C px
275 -15.143585 10 C s 246 14.384575 9 C s
73 -13.347243 3 C px 161 -13.310468 6 C py
190 11.778377 7 C py 248 -10.355072 9 C py
Vector 97 Occ=0.000000D+00 E= 3.740776D-01
MO Center= -4.0D-01, -3.9D-01, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.224332 2 C s 74 7.132320 3 C py
159 -6.163131 6 C s 246 6.138703 9 C s
219 5.280729 8 C py 190 5.064066 7 C py
73 4.844429 3 C px 131 4.773666 5 C px
188 -4.712125 7 C s 126 -4.304881 5 C s
Vector 98 Occ=0.000000D+00 E= 3.854371D-01
MO Center= -1.4D+00, 9.6D-02, -7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.519593 8 C s 159 -16.146718 6 C s
73 11.757116 3 C px 131 11.628668 5 C px
275 -11.534581 10 C s 130 11.132568 5 C s
246 -10.959731 9 C s 14 10.067828 1 O s
74 9.670662 3 C py 277 -8.262265 10 C py
Vector 99 Occ=0.000000D+00 E= 3.976134D-01
MO Center= -2.2D+00, -1.2D+00, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.687274 2 C s 74 17.779297 3 C py
130 -15.321951 5 C s 73 15.116964 3 C px
131 13.987600 5 C px 159 -12.042391 6 C s
14 -10.801338 1 O s 304 -8.190399 12 H s
364 7.265670 18 H s 45 6.063073 2 C py
Vector 100 Occ=0.000000D+00 E= 4.102873D-01
MO Center= 1.4D+00, 3.5D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.004307 5 C s 131 27.311835 5 C px
246 -26.856512 9 C s 72 21.071026 3 C s
217 18.674887 8 C s 161 14.826257 6 C py
159 -13.278617 6 C s 275 -11.643483 10 C s
248 -10.267225 9 C py 188 -9.519043 7 C s
Vector 101 Occ=0.000000D+00 E= 4.300999D-01
MO Center= 7.9D-01, 2.2D-01, -9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.021658 2 C s 246 -9.239950 9 C s
131 6.723134 5 C px 271 6.302779 10 C s
132 5.780892 5 C py 155 -5.541286 6 C s
276 4.948496 10 C px 184 -4.473736 7 C s
44 4.420938 2 C px 101 3.936024 4 O s
Vector 102 Occ=0.000000D+00 E= 4.381917D-01
MO Center= 1.8D+00, 4.2D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.036571 2 C s 217 -11.891728 8 C s
276 9.954189 10 C px 72 9.613282 3 C s
74 7.240853 3 C py 73 7.200531 3 C px
188 -7.016686 7 C s 160 6.916805 6 C px
275 6.627579 10 C s 131 6.439596 5 C px
Vector 103 Occ=0.000000D+00 E= 4.445908D-01
MO Center= 1.1D+00, 4.8D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.813111 8 C s 43 9.911740 2 C s
130 -8.579523 5 C s 74 6.932969 3 C py
364 6.234877 18 H s 188 5.559554 7 C s
126 4.761040 5 C s 73 4.487280 3 C px
161 4.116069 6 C py 277 3.773085 10 C py
Vector 104 Occ=0.000000D+00 E= 4.535277D-01
MO Center= 8.3D-01, 4.0D-01, 4.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.684868 5 C px 14 -4.626411 1 O s
39 4.122427 2 C s 246 -3.625784 9 C s
43 3.388222 2 C s 73 -3.264174 3 C px
155 -3.190184 6 C s 132 3.160200 5 C py
101 2.810883 4 O s 217 2.726116 8 C s
Vector 105 Occ=0.000000D+00 E= 4.673518D-01
MO Center= -7.7D-01, -4.7D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.958672 7 C s 246 -10.174841 9 C s
39 -8.080080 2 C s 219 -7.061577 8 C py
159 5.653726 6 C s 43 -5.493840 2 C s
189 5.473092 7 C px 190 -5.427348 7 C py
101 4.973159 4 O s 304 4.914596 12 H s
Vector 106 Occ=0.000000D+00 E= 4.698543D-01
MO Center= -6.6D-01, -7.3D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.845308 2 C s 217 -11.501647 8 C s
130 -11.092838 5 C s 74 9.776788 3 C py
73 7.558494 3 C px 68 7.179302 3 C s
45 6.204257 2 C py 304 4.965957 12 H s
131 4.498186 5 C px 218 4.337552 8 C px
Vector 107 Occ=0.000000D+00 E= 4.865459D-01
MO Center= 4.8D-01, 4.1D-01, 8.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.903729 5 C s 43 30.573907 2 C s
72 -19.694171 3 C s 188 12.707306 7 C s
74 12.032418 3 C py 246 11.142821 9 C s
277 8.266148 10 C py 189 -7.364588 7 C px
364 7.201782 18 H s 68 7.075855 3 C s
Vector 108 Occ=0.000000D+00 E= 4.937317D-01
MO Center= 8.5D-01, -3.2D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.019537 9 C s 131 -9.320886 5 C px
130 -8.347004 5 C s 271 8.260061 10 C s
217 -7.956512 8 C s 242 -7.640770 9 C s
218 -6.071762 8 C px 72 -5.742540 3 C s
364 5.622761 18 H s 277 4.987173 10 C py
Vector 109 Occ=0.000000D+00 E= 4.985459D-01
MO Center= 9.1D-01, 3.7D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.909388 8 C s 188 13.271772 7 C s
275 -11.806306 10 C s 72 -10.460151 3 C s
131 -10.117775 5 C px 155 8.428597 6 C s
276 -7.718122 10 C px 248 -7.322001 9 C py
130 -6.880489 5 C s 132 -6.866613 5 C py
Vector 110 Occ=0.000000D+00 E= 5.094878D-01
MO Center= 3.2D-01, -9.7D-02, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.544346 8 C s 74 -10.900083 3 C py
43 -10.059260 2 C s 275 -10.047446 10 C s
130 8.916328 5 C s 188 -8.885361 7 C s
68 -8.360183 3 C s 39 7.929850 2 C s
271 7.611841 10 C s 160 -7.251683 6 C px
Vector 111 Occ=0.000000D+00 E= 5.154468D-01
MO Center= 9.4D-01, 1.6D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.935732 7 C s 43 16.088738 2 C s
130 -15.901979 5 C s 72 -9.910024 3 C s
248 -8.469631 9 C py 277 7.134277 10 C py
74 6.525165 3 C py 219 -6.480766 8 C py
213 6.002217 8 C s 184 -5.254643 7 C s
Vector 112 Occ=0.000000D+00 E= 5.164717D-01
MO Center= 2.0D+00, 7.6D-02, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.282607 7 C s 130 5.122301 5 C s
72 4.309204 3 C s 43 -3.686961 2 C s
277 -3.186308 10 C py 39 -2.966886 2 C s
248 2.644556 9 C py 364 -2.251531 18 H s
131 1.969757 5 C px 275 1.944297 10 C s
Vector 113 Occ=0.000000D+00 E= 5.204282D-01
MO Center= 4.1D-01, 2.9D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.820653 8 C s 246 5.605699 9 C s
72 -5.437804 3 C s 68 -5.193058 3 C s
190 4.967479 7 C py 39 4.536356 2 C s
161 -4.396914 6 C py 275 -4.196841 10 C s
248 -4.152367 9 C py 189 -3.604802 7 C px
Vector 114 Occ=0.000000D+00 E= 5.392454D-01
MO Center= 4.9D-01, 2.4D-01, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.262011 9 C s 72 -4.295875 3 C s
131 -4.185681 5 C px 73 -4.073110 3 C px
217 3.497937 8 C s 68 -3.370138 3 C s
43 -3.231338 2 C s 189 -3.180342 7 C px
161 -3.091074 6 C py 74 -2.979928 3 C py
Vector 115 Occ=0.000000D+00 E= 5.516683D-01
MO Center= -8.4D-01, -9.7D-01, -4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.937734 2 C s 131 13.325956 5 C px
246 -11.573403 9 C s 74 11.380055 3 C py
73 9.935506 3 C px 39 9.591364 2 C s
72 8.739453 3 C s 159 -7.445205 6 C s
161 5.406312 6 C py 276 5.376005 10 C px
Vector 116 Occ=0.000000D+00 E= 5.619864D-01
MO Center= 7.7D-01, 3.2D-01, 2.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.595018 7 C s 304 3.500809 12 H s
72 -3.302952 3 C s 130 -3.166396 5 C s
75 -2.926289 3 C pz 43 2.655843 2 C s
74 2.475144 3 C py 46 2.438905 2 C pz
45 2.314118 2 C py 73 2.293509 3 C px
Vector 117 Occ=0.000000D+00 E= 5.728543D-01
MO Center= -9.4D-01, -5.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.575086 8 C s 39 -11.306970 2 C s
246 10.350649 9 C s 72 -9.226227 3 C s
159 -9.226501 6 C s 188 -7.144226 7 C s
190 6.917451 7 C py 189 -6.733382 7 C px
126 -6.050678 5 C s 275 -6.024857 10 C s
Vector 118 Occ=0.000000D+00 E= 5.821697D-01
MO Center= -9.0D-01, -7.3D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.620092 3 C s 246 -12.852114 9 C s
217 -9.804413 8 C s 130 9.174167 5 C s
68 -7.957545 3 C s 161 7.749000 6 C py
155 7.128958 6 C s 184 -6.702347 7 C s
189 6.213543 7 C px 190 -5.097479 7 C py
Vector 119 Occ=0.000000D+00 E= 5.896797D-01
MO Center= 2.3D-01, 2.0D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.937765 2 C s 74 7.926902 3 C py
159 -7.166501 6 C s 73 5.502495 3 C px
130 -5.091025 5 C s 39 5.004932 2 C s
68 -3.512444 3 C s 189 -3.522078 7 C px
219 3.365617 8 C py 247 2.903776 9 C px
Vector 120 Occ=0.000000D+00 E= 5.967199D-01
MO Center= 6.4D-01, -1.7D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.786676 2 C s 217 -17.766387 8 C s
74 10.965896 3 C py 39 10.894703 2 C s
73 10.806298 3 C px 130 -7.964474 5 C s
213 7.435773 8 C s 131 7.385729 5 C px
184 -7.407140 7 C s 276 6.930487 10 C px
Vector 121 Occ=0.000000D+00 E= 6.040531D-01
MO Center= 2.0D-01, -1.0D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.450872 9 C s 43 -11.754139 2 C s
72 -11.201400 3 C s 73 -9.631810 3 C px
74 -9.113459 3 C py 242 -7.601721 9 C s
68 7.373317 3 C s 161 -7.382305 6 C py
131 -7.282549 5 C px 159 5.777544 6 C s
Vector 122 Occ=0.000000D+00 E= 6.104671D-01
MO Center= 1.4D+00, 2.9D-01, -3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.162985 8 C s 213 -11.347065 8 C s
242 9.105276 9 C s 159 -8.313094 6 C s
184 7.798274 7 C s 275 -7.412346 10 C s
276 -6.295254 10 C px 72 -6.188438 3 C s
271 -5.961027 10 C s 189 -5.657080 7 C px
Vector 123 Occ=0.000000D+00 E= 6.205092D-01
MO Center= 1.1D+00, 2.2D-01, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.250937 8 C s 130 21.122442 5 C s
131 16.326537 5 C px 159 -13.838098 6 C s
275 -13.644068 10 C s 188 -11.816358 7 C s
246 -11.340509 9 C s 248 -10.233101 9 C py
68 9.915049 3 C s 242 9.636310 9 C s
Vector 124 Occ=0.000000D+00 E= 6.236072D-01
MO Center= 6.3D-01, -5.7D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.912093 9 C s 188 -16.066596 7 C s
219 14.864927 8 C py 189 -11.612667 7 C px
72 -9.564316 3 C s 247 8.369338 9 C px
276 -5.953321 10 C px 159 -5.839776 6 C s
218 -5.816849 8 C px 161 -5.515033 6 C py
Vector 125 Occ=0.000000D+00 E= 6.336241D-01
MO Center= 1.3D+00, 1.6D-01, -1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.068944 8 C s 159 -13.634606 6 C s
188 -11.096923 7 C s 184 10.723893 7 C s
275 -10.774558 10 C s 213 -9.259719 8 C s
271 9.017357 10 C s 130 8.494153 5 C s
131 6.676925 5 C px 190 5.914783 7 C py
Vector 126 Occ=0.000000D+00 E= 6.371258D-01
MO Center= 1.1D+00, 2.7D-01, -7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.630154 2 C s 217 21.463383 8 C s
159 -18.822754 6 C s 131 13.693867 5 C px
275 -12.259505 10 C s 246 -11.452586 9 C s
213 -11.388013 8 C s 74 9.927321 3 C py
73 9.729344 3 C px 188 -8.513453 7 C s
Vector 127 Occ=0.000000D+00 E= 6.412008D-01
MO Center= 5.9D-01, -5.9D-02, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.801130 7 C s 72 -17.609002 3 C s
217 14.293595 8 C s 219 -12.664885 8 C py
130 -11.526846 5 C s 247 -11.410943 9 C px
248 -11.057115 9 C py 275 -10.966590 10 C s
276 -9.838799 10 C px 271 -9.473407 10 C s
Vector 128 Occ=0.000000D+00 E= 6.503677D-01
MO Center= 8.9D-01, 3.3D-01, 6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.398238 7 C s 131 -6.489852 5 C px
130 -5.531220 5 C s 155 5.530297 6 C s
72 -5.154876 3 C s 213 -4.152869 8 C s
184 -3.818577 7 C s 43 -3.702949 2 C s
247 -3.461419 9 C px 133 3.298778 5 C pz
Vector 129 Occ=0.000000D+00 E= 6.558489D-01
MO Center= 8.8D-01, -2.8D-01, -7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.733499 5 C s 188 -14.649259 7 C s
217 14.103732 8 C s 72 11.995481 3 C s
277 -12.024481 10 C py 126 -9.732785 5 C s
159 -9.428028 6 C s 218 -9.202768 8 C px
43 -9.087240 2 C s 213 -8.868406 8 C s
Vector 130 Occ=0.000000D+00 E= 6.710584D-01
MO Center= 1.6D+00, 3.5D-01, -1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.732786 8 C s 130 15.223476 5 C s
43 -12.115487 2 C s 246 -10.331041 9 C s
275 -8.505444 10 C s 218 -8.455805 8 C px
72 7.207239 3 C s 213 -6.835043 8 C s
248 -5.800110 9 C py 161 5.605643 6 C py
Vector 131 Occ=0.000000D+00 E= 6.722637D-01
MO Center= 1.6D+00, 1.0D+00, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 50.926001 8 C s 130 41.067582 5 C s
131 27.694018 5 C px 275 -23.970981 10 C s
159 -23.150341 6 C s 188 -21.272112 7 C s
246 -20.397463 9 C s 218 -20.094671 8 C px
190 14.546314 7 C py 72 12.859555 3 C s
Vector 132 Occ=0.000000D+00 E= 6.752855D-01
MO Center= 1.3D+00, 5.5D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.452358 7 C s 190 -11.801242 7 C py
184 -11.223518 7 C s 248 -11.151231 9 C py
246 -10.106573 9 C s 242 9.846286 9 C s
43 9.575489 2 C s 130 -7.216235 5 C s
68 -5.745032 3 C s 334 5.494418 15 H s
Vector 133 Occ=0.000000D+00 E= 6.784403D-01
MO Center= 3.9D-01, 7.3D-01, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.121523 9 C s 161 -15.530221 6 C py
190 12.889267 7 C py 188 -12.564065 7 C s
248 12.340713 9 C py 155 -10.941926 6 C s
277 -10.098651 10 C py 132 9.379114 5 C py
219 7.954472 8 C py 275 7.811761 10 C s
Vector 134 Occ=0.000000D+00 E= 6.870764D-01
MO Center= 5.8D-01, 1.6D-01, -6.5D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.176265 9 C s 72 -7.796921 3 C s
130 -7.164500 5 C s 43 7.103816 2 C s
161 -4.747463 6 C py 190 4.652444 7 C py
126 4.627297 5 C s 189 -4.328379 7 C px
248 4.004214 9 C py 242 -3.841816 9 C s
Vector 135 Occ=0.000000D+00 E= 6.983459D-01
MO Center= -1.1D+00, -8.4D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.398595 2 C s 68 11.211945 3 C s
39 -10.732640 2 C s 271 9.010627 10 C s
72 8.933805 3 C s 217 -8.801852 8 C s
276 7.570249 10 C px 246 -7.497261 9 C s
161 5.727987 6 C py 101 -5.381707 4 O s
Vector 136 Occ=0.000000D+00 E= 7.052882D-01
MO Center= 4.5D-01, -1.2D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.514923 2 C s 74 15.516582 3 C py
73 13.095613 3 C px 131 12.606336 5 C px
126 -11.434954 5 C s 246 -9.780166 9 C s
217 -9.677678 8 C s 161 8.097928 6 C py
159 -5.922663 6 C s 276 5.860769 10 C px
Vector 137 Occ=0.000000D+00 E= 7.193798D-01
MO Center= 6.0D-01, 3.0D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.212141 2 C s 126 -7.623169 5 C s
68 6.474137 3 C s 73 3.752553 3 C px
159 -3.745568 6 C s 131 3.522643 5 C px
74 3.289022 3 C py 14 -2.688409 1 O s
45 2.398374 2 C py 213 -2.056278 8 C s
Vector 138 Occ=0.000000D+00 E= 7.235380D-01
MO Center= 6.6D-01, 4.2D-01, -6.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.600810 9 C s 43 -11.697874 2 C s
72 -9.208648 3 C s 131 -8.792236 5 C px
217 8.329145 8 C s 39 -6.761413 2 C s
188 -6.440893 7 C s 189 -6.462030 7 C px
276 -6.347716 10 C px 219 5.513093 8 C py
Vector 139 Occ=0.000000D+00 E= 7.281960D-01
MO Center= -3.1D-01, 1.7D-01, 4.0D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.215672 2 C s 217 -11.439984 8 C s
68 -10.051985 3 C s 188 9.343110 7 C s
126 8.859860 5 C s 246 -8.863644 9 C s
155 8.673682 6 C s 271 -8.524598 10 C s
184 -8.358377 7 C s 74 7.834918 3 C py
Vector 140 Occ=0.000000D+00 E= 7.589252D-01
MO Center= 7.6D-01, 3.5D-01, 5.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.674794 9 C s 72 -6.684668 3 C s
131 -5.150230 5 C px 155 -5.074838 6 C s
217 4.937210 8 C s 161 -4.449675 6 C py
74 -4.411452 3 C py 73 -4.028714 3 C px
189 -3.499311 7 C px 213 -3.457839 8 C s
Vector 141 Occ=0.000000D+00 E= 7.738221D-01
MO Center= 1.7D+00, 6.1D-01, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -14.137866 10 C s 155 -13.508795 6 C s
184 13.338467 7 C s 126 12.969833 5 C s
242 12.465263 9 C s 213 -11.624177 8 C s
217 -8.039136 8 C s 218 6.713557 8 C px
190 -6.651407 7 C py 275 5.602287 10 C s
Vector 142 Occ=0.000000D+00 E= 7.844423D-01
MO Center= 5.6D-01, -3.9D-02, -4.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.465767 7 C s 131 -6.886122 5 C px
72 -6.288148 3 C s 68 5.552871 3 C s
130 -5.463701 5 C s 127 4.138230 5 C px
247 -4.017529 9 C px 272 3.602269 10 C px
217 3.185890 8 C s 219 -2.985743 8 C py
Vector 143 Occ=0.000000D+00 E= 7.920488D-01
MO Center= 1.4D+00, 2.6D-01, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.979774 9 C s 188 -12.199325 7 C s
219 8.258283 8 C py 215 -7.761858 8 C py
185 7.122651 7 C px 243 -6.000221 9 C px
275 5.756342 10 C s 248 5.640807 9 C py
272 -4.941877 10 C px 244 -4.877542 9 C py
Vector 144 Occ=0.000000D+00 E= 7.972451D-01
MO Center= 2.4D-01, 2.5D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.681759 2 C s 159 -5.609335 6 C s
69 4.954171 3 C px 131 4.126138 5 C px
74 3.796607 3 C py 157 3.794062 6 C py
217 3.661559 8 C s 97 3.630824 4 O s
101 3.412803 4 O s 185 3.358626 7 C px
Vector 145 Occ=0.000000D+00 E= 8.175444D-01
MO Center= 2.9D-02, -1.2D-01, 9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.014269 5 C s 72 8.353872 3 C s
43 -8.303095 2 C s 39 -7.534101 2 C s
126 5.261677 5 C s 246 -4.792994 9 C s
188 -4.159979 7 C s 213 -3.967747 8 C s
161 3.718385 6 C py 74 -3.415925 3 C py
Vector 146 Occ=0.000000D+00 E= 8.509959D-01
MO Center= -2.5D-01, -5.3D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.327258 10 C px 217 6.867087 8 C s
128 -6.609086 5 C py 155 4.473131 6 C s
156 -4.403984 6 C px 39 -4.142192 2 C s
101 3.973989 4 O s 242 -3.982772 9 C s
244 3.401100 9 C py 70 -2.885703 3 C py
Vector 147 Occ=0.000000D+00 E= 8.895233D-01
MO Center= -4.2D-01, -4.3D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.086422 5 C s 39 16.218760 2 C s
43 -13.203392 2 C s 217 12.132949 8 C s
68 -11.795014 3 C s 74 -8.843339 3 C py
73 -8.124784 3 C px 155 -6.721601 6 C s
246 5.432227 9 C s 276 -5.290050 10 C px
Vector 148 Occ=0.000000D+00 E= 9.063673D-01
MO Center= 4.7D-01, -2.5D-01, -3.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.212633 6 C s 128 6.026332 5 C py
271 4.714893 10 C s 217 4.669293 8 C s
157 4.467410 6 C py 68 -4.339355 3 C s
272 -3.508792 10 C px 244 -3.469960 9 C py
131 3.270579 5 C px 101 3.204158 4 O s
Vector 149 Occ=0.000000D+00 E= 9.328088D-01
MO Center= 2.3D-01, -9.8D-02, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 14.052462 5 C py 155 -13.471586 6 C s
271 13.258191 10 C s 126 -8.288894 5 C s
69 6.762272 3 C px 157 6.655683 6 C py
186 -6.481506 7 C py 184 5.868631 7 C s
70 -5.824481 3 C py 273 5.793860 10 C py
Vector 150 Occ=0.000000D+00 E= 9.358212D-01
MO Center= 1.2D+00, 4.0D-01, -6.8D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.355626 10 C s 242 -5.791309 9 C s
155 -5.596172 6 C s 126 5.138768 5 C s
68 -4.526559 3 C s 157 4.495787 6 C py
244 -4.262171 9 C py 128 4.042550 5 C py
217 3.510314 8 C s 273 3.527051 10 C py
Vector 151 Occ=0.000000D+00 E= 9.429571D-01
MO Center= -3.9D-01, -1.9D-01, 5.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.027524 5 C py 155 -4.079090 6 C s
271 3.768567 10 C s 43 -3.185886 2 C s
39 -3.167411 2 C s 70 -2.895914 3 C py
217 2.832356 8 C s 130 2.777478 5 C s
101 2.502473 4 O s 127 -1.983632 5 C px
Vector 152 Occ=0.000000D+00 E= 9.470500D-01
MO Center= -4.2D-01, -2.4D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.980187 3 C s 188 -5.996156 7 C s
131 5.381416 5 C px 128 5.349470 5 C py
127 -5.260969 5 C px 130 4.843952 5 C s
271 4.793178 10 C s 70 -4.761797 3 C py
68 -4.426071 3 C s 217 -4.377921 8 C s
Vector 153 Occ=0.000000D+00 E= 9.758117D-01
MO Center= 4.4D-01, -1.4D-01, 6.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -4.680713 10 C px 156 4.458855 6 C px
248 4.438397 9 C py 242 4.296427 9 C s
246 4.074175 9 C s 188 -3.479843 7 C s
128 3.397063 5 C py 190 3.374459 7 C py
132 3.349352 5 C py 277 -2.883046 10 C py
Vector 154 Occ=0.000000D+00 E= 1.001815D+00
MO Center= 4.5D-01, 9.1D-02, 8.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.058324 3 C s 39 9.498102 2 C s
246 -9.519488 9 C s 68 -7.889316 3 C s
131 7.561545 5 C px 217 -6.554211 8 C s
43 6.293146 2 C s 271 -5.735025 10 C s
130 5.232484 5 C s 70 5.051326 3 C py
Vector 155 Occ=0.000000D+00 E= 1.011466D+00
MO Center= 1.3D-01, -1.7D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.334205 3 C s 130 11.616009 5 C s
246 -10.826818 9 C s 188 -7.865718 7 C s
131 7.447205 5 C px 276 7.326921 10 C px
217 -6.662511 8 C s 161 5.172054 6 C py
68 -5.009601 3 C s 160 4.843247 6 C px
Vector 156 Occ=0.000000D+00 E= 1.019027D+00
MO Center= 7.7D-01, 2.3D-01, -9.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.617701 3 C s 242 -4.458644 9 C s
213 3.759649 8 C s 271 3.496717 10 C s
39 -3.256715 2 C s 69 -3.256335 3 C px
101 -2.887719 4 O s 43 -2.742991 2 C s
214 -2.701802 8 C px 156 -2.623491 6 C px
Vector 157 Occ=0.000000D+00 E= 1.034704D+00
MO Center= 3.9D-02, -6.6D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.440303 2 C s 43 10.640216 2 C s
130 -9.340986 5 C s 271 -7.191167 10 C s
213 -6.463956 8 C s 72 -6.225733 3 C s
242 5.968310 9 C s 188 5.486116 7 C s
14 -5.343851 1 O s 184 4.261051 7 C s
Vector 158 Occ=0.000000D+00 E= 1.043380D+00
MO Center= 9.6D-01, 6.8D-01, 2.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.291696 3 C s 130 6.437531 5 C s
155 5.699087 6 C s 246 -5.586962 9 C s
128 -5.133831 5 C py 126 -4.713553 5 C s
70 4.252502 3 C py 213 3.471605 8 C s
184 -3.388572 7 C s 131 3.138247 5 C px
Vector 159 Occ=0.000000D+00 E= 1.050001D+00
MO Center= -6.6D-01, -4.0D-01, -6.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.020470 3 C px 10 -4.401996 1 O s
73 4.009624 3 C px 127 4.002003 5 C px
43 3.915222 2 C s 39 3.865128 2 C s
188 -3.875131 7 C s 131 3.783812 5 C px
101 3.722448 4 O s 242 -3.696218 9 C s
Vector 160 Occ=0.000000D+00 E= 1.057523D+00
MO Center= 1.6D-01, 1.7D-01, -6.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.165088 5 C py 155 -8.671427 6 C s
271 7.990886 10 C s 70 -7.888515 3 C py
39 -7.205225 2 C s 72 -6.949185 3 C s
130 -5.393406 5 C s 246 5.300948 9 C s
127 -4.928125 5 C px 126 4.615123 5 C s
Vector 161 Occ=0.000000D+00 E= 1.068002D+00
MO Center= 1.1D-01, 2.5D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.639932 5 C s 68 -9.603887 3 C s
217 8.020226 8 C s 69 -7.846516 3 C px
43 -7.263169 2 C s 127 -7.287863 5 C px
155 -7.024765 6 C s 213 -5.314099 8 C s
130 5.159759 5 C s 73 -3.577412 3 C px
Vector 162 Occ=0.000000D+00 E= 1.095777D+00
MO Center= 8.1D-02, -3.5D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.634899 2 C s 155 -8.565835 6 C s
131 7.837176 5 C px 271 6.186062 10 C s
246 -5.942159 9 C s 242 -5.862471 9 C s
68 5.563687 3 C s 14 -5.143303 1 O s
72 5.124084 3 C s 128 4.372182 5 C py
Vector 163 Occ=0.000000D+00 E= 1.099422D+00
MO Center= 7.6D-01, 8.4D-02, 3.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.450748 2 C s 127 7.732866 5 C px
271 -7.716270 10 C s 68 7.190113 3 C s
131 6.452961 5 C px 74 5.819763 3 C py
73 5.642289 3 C px 69 4.198921 3 C px
159 -4.193342 6 C s 246 -3.449204 9 C s
Vector 164 Occ=0.000000D+00 E= 1.105623D+00
MO Center= 1.6D-01, 3.7D-02, -4.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.715651 5 C s 155 -7.236945 6 C s
271 -6.941229 10 C s 127 6.359699 5 C px
213 -5.343277 8 C s 68 4.532851 3 C s
43 4.343605 2 C s 273 -3.911734 10 C py
72 -3.579428 3 C s 157 3.560843 6 C py
Vector 165 Occ=0.000000D+00 E= 1.116557D+00
MO Center= -7.4D-01, 4.5D-01, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.028352 9 C s 155 -11.504454 6 C s
271 -10.686005 10 C s 213 -10.371588 8 C s
43 10.079257 2 C s 184 9.872566 7 C s
246 -9.585178 9 C s 74 9.252197 3 C py
126 7.238796 5 C s 127 6.843894 5 C px
Vector 166 Occ=0.000000D+00 E= 1.124136D+00
MO Center= -9.3D-01, -2.0D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.787239 5 C s 184 16.955956 7 C s
242 14.891744 9 C s 213 -13.649985 8 C s
155 -12.982087 6 C s 68 -10.010607 3 C s
271 -8.867851 10 C s 217 -8.171930 8 C s
186 -8.034260 7 C py 130 -6.888976 5 C s
Vector 167 Occ=0.000000D+00 E= 1.134778D+00
MO Center= -1.2D+00, -2.2D-01, -9.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.488072 5 C s 271 -12.055022 10 C s
242 8.490703 9 C s 213 -7.477731 8 C s
273 -5.609381 10 C py 74 5.268362 3 C py
127 4.662655 5 C px 184 4.423153 7 C s
43 4.212849 2 C s 128 -3.903206 5 C py
Vector 168 Occ=0.000000D+00 E= 1.143978D+00
MO Center= 2.8D-01, 4.6D-01, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.734774 8 C s 242 -21.679410 9 C s
155 21.541671 6 C s 184 -20.199761 7 C s
126 -15.210088 5 C s 271 14.221447 10 C s
214 -10.773615 8 C px 186 9.475651 7 C py
217 9.343964 8 C s 127 -8.669555 5 C px
Vector 169 Occ=0.000000D+00 E= 1.148338D+00
MO Center= -7.8D-01, -1.5D-01, -1.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 18.495998 10 C s 127 -16.065590 5 C px
43 -14.708073 2 C s 68 -13.572141 3 C s
155 12.014538 6 C s 213 11.051243 8 C s
184 -10.633023 7 C s 131 -10.235539 5 C px
246 9.097559 9 C s 273 8.877973 10 C py
Vector 170 Occ=0.000000D+00 E= 1.157701D+00
MO Center= 2.0D-01, -4.0D-04, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 18.888651 10 C s 242 -11.729012 9 C s
213 11.354236 8 C s 184 -10.853943 7 C s
130 -10.277601 5 C s 188 9.730180 7 C s
126 -9.088633 5 C s 273 8.548419 10 C py
72 -7.612535 3 C s 155 6.941163 6 C s
Vector 171 Occ=0.000000D+00 E= 1.159004D+00
MO Center= -1.5D+00, -6.9D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.550623 6 C s 184 -17.536744 7 C s
242 -16.903249 9 C s 43 16.377759 2 C s
213 14.731993 8 C s 130 -14.227355 5 C s
271 13.470202 10 C s 126 -12.497874 5 C s
217 -8.172439 8 C s 127 -7.783465 5 C px
Vector 172 Occ=0.000000D+00 E= 1.175264D+00
MO Center= 4.2D-01, -3.6D-01, 6.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.680647 6 C s 126 -12.421274 5 C s
242 -12.269461 9 C s 271 11.372244 10 C s
184 -7.789940 7 C s 217 -7.732031 8 C s
127 -6.018844 5 C px 273 5.836380 10 C py
157 -5.589088 6 C py 243 5.491877 9 C px
Vector 173 Occ=0.000000D+00 E= 1.180924D+00
MO Center= -4.3D-02, -1.1D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.842996 7 C s 271 -17.377553 10 C s
126 13.949748 5 C s 213 -11.160987 8 C s
43 -9.412003 2 C s 188 -7.548411 7 C s
273 -6.888286 10 C py 186 -6.474504 7 C py
127 6.108098 5 C px 275 6.051447 10 C s
Vector 174 Occ=0.000000D+00 E= 1.201169D+00
MO Center= -6.2D-01, -3.9D-01, 4.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -18.118535 7 C s 242 -17.306325 9 C s
155 17.012541 6 C s 271 14.969074 10 C s
213 14.068727 8 C s 127 -10.251960 5 C px
68 -8.568845 3 C s 130 -8.261124 5 C s
126 -7.672011 5 C s 156 7.287654 6 C px
Vector 175 Occ=0.000000D+00 E= 1.210797D+00
MO Center= -7.9D-01, -4.3D-01, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.463224 2 C s 39 9.659815 2 C s
155 7.637744 6 C s 213 7.361072 8 C s
126 -6.799879 5 C s 242 -6.696761 9 C s
74 6.060673 3 C py 70 4.930971 3 C py
128 -4.413713 5 C py 217 -4.371887 8 C s
Vector 176 Occ=0.000000D+00 E= 1.223322D+00
MO Center= 1.2D-01, -3.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.885189 8 C s 126 8.564592 5 C s
155 6.448848 6 C s 43 5.136688 2 C s
185 5.048727 7 C px 242 -4.725024 9 C s
217 -4.346807 8 C s 276 3.444538 10 C px
272 3.293876 10 C px 130 -2.735879 5 C s
Vector 177 Occ=0.000000D+00 E= 1.230467D+00
MO Center= 6.7D-02, -1.0D-01, -5.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.505009 8 C s 184 -9.479068 7 C s
242 -8.809867 9 C s 72 -7.753685 3 C s
271 7.207030 10 C s 275 -6.382097 10 C s
243 5.852558 9 C px 39 5.298618 2 C s
156 5.009681 6 C px 248 -4.687445 9 C py
Vector 178 Occ=0.000000D+00 E= 1.237209D+00
MO Center= 9.7D-01, 3.6D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.461675 8 C s 126 -9.171824 5 C s
184 -6.074805 7 C s 217 -5.523756 8 C s
242 -5.493110 9 C s 244 -4.850372 9 C py
214 -4.637110 8 C px 43 4.609329 2 C s
186 4.179267 7 C py 39 -4.065661 2 C s
Vector 179 Occ=0.000000D+00 E= 1.262543D+00
MO Center= -3.9D-01, -1.7D-01, 3.3D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.902686 2 C s 126 11.709847 5 C s
74 7.828536 3 C py 130 -7.739739 5 C s
68 -7.274245 3 C s 184 -6.035865 7 C s
73 5.965169 3 C px 272 5.867957 10 C px
69 -5.485063 3 C px 242 -5.130577 9 C s
Vector 180 Occ=0.000000D+00 E= 1.273530D+00
MO Center= 9.7D-01, 2.8D-01, 3.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.212308 8 C s 242 -10.594867 9 C s
246 10.527467 9 C s 68 9.167945 3 C s
126 -7.620062 5 C s 188 -7.576752 7 C s
72 -7.473146 3 C s 215 -7.479127 8 C py
184 6.180298 7 C s 39 -6.015859 2 C s
Vector 181 Occ=0.000000D+00 E= 1.286561D+00
MO Center= -6.0D-02, 1.9D-01, 8.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.934547 3 C s 43 -10.506828 2 C s
127 8.576663 5 C px 130 8.581743 5 C s
271 -8.541578 10 C s 217 8.400727 8 C s
97 -6.818252 4 O s 155 -6.432928 6 C s
74 -6.374145 3 C py 73 -6.315419 3 C px
Vector 182 Occ=0.000000D+00 E= 1.288591D+00
MO Center= -5.3D-01, -2.3D-01, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.498357 8 C s 126 -9.219056 5 C s
97 7.243212 4 O s 271 6.946645 10 C s
130 6.824220 5 C s 70 -6.661886 3 C py
43 -6.165710 2 C s 128 5.873357 5 C py
68 -5.500081 3 C s 69 5.277341 3 C px
Vector 183 Occ=0.000000D+00 E= 1.307595D+00
MO Center= 1.8D-01, 1.8D-01, 1.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.422383 10 C s 43 9.008714 2 C s
68 -6.150382 3 C s 130 -5.585003 5 C s
127 -5.359050 5 C px 273 5.124328 10 C py
73 4.234144 3 C px 184 4.136738 7 C s
155 -3.873197 6 C s 272 -3.812931 10 C px
Vector 184 Occ=0.000000D+00 E= 1.313044D+00
MO Center= 8.0D-01, -1.6D-01, -6.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -9.499945 8 C s 68 8.664215 3 C s
213 5.925116 8 C s 39 -5.863321 2 C s
97 5.878368 4 O s 271 -5.404681 10 C s
69 4.735361 3 C px 127 4.711764 5 C px
128 4.340562 5 C py 275 4.290960 10 C s
Vector 185 Occ=0.000000D+00 E= 1.320485D+00
MO Center= 5.7D-01, 6.1D-02, -4.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.463956 8 C s 126 -7.246124 5 C s
155 7.176166 6 C s 271 7.174839 10 C s
68 -5.451586 3 C s 127 -4.820862 5 C px
242 -4.752480 9 C s 159 -4.524530 6 C s
275 -3.958649 10 C s 213 -3.270062 8 C s
Vector 186 Occ=0.000000D+00 E= 1.340601D+00
MO Center= 1.7D+00, 9.8D-02, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.979664 5 C s 131 10.753457 5 C px
72 9.610703 3 C s 246 -8.419125 9 C s
242 7.481171 9 C s 126 -7.214215 5 C s
188 -6.252652 7 C s 159 -6.028036 6 C s
184 -6.037928 7 C s 68 -5.815199 3 C s
Vector 187 Occ=0.000000D+00 E= 1.346117D+00
MO Center= 8.8D-01, 7.2D-01, -4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.729680 6 C s 184 -13.119560 7 C s
72 -9.920724 3 C s 217 9.470109 8 C s
156 8.803191 6 C px 246 8.658304 9 C s
242 8.481969 9 C s 185 8.274153 7 C px
131 -7.730460 5 C px 161 -6.544235 6 C py
Vector 188 Occ=0.000000D+00 E= 1.352171D+00
MO Center= 1.2D+00, 2.6D-01, -3.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.028525 9 C s 184 -7.410660 7 C s
215 7.403816 8 C py 246 -7.287826 9 C s
244 6.406598 9 C py 213 -5.850191 8 C s
188 5.528940 7 C s 219 -5.012337 8 C py
39 -4.562123 2 C s 273 -3.811957 10 C py
Vector 189 Occ=0.000000D+00 E= 1.359507D+00
MO Center= 2.6D-01, -1.3D-01, 8.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.030310 8 C s 43 -8.735753 2 C s
72 -6.924105 3 C s 242 -6.626765 9 C s
74 -6.069258 3 C py 246 5.788909 9 C s
39 -5.722975 2 C s 73 -5.551116 3 C px
159 5.339393 6 C s 126 5.040435 5 C s
Vector 190 Occ=0.000000D+00 E= 1.371114D+00
MO Center= 8.9D-01, -4.0D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.334292 10 C s 126 8.883854 5 C s
246 8.444528 9 C s 188 -8.023879 7 C s
243 -7.893799 9 C px 248 6.870592 9 C py
217 -6.704662 8 C s 272 -6.693642 10 C px
215 -6.491115 8 C py 275 6.336801 10 C s
Vector 191 Occ=0.000000D+00 E= 1.382210D+00
MO Center= 1.1D+00, 3.9D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.605170 9 C s 188 8.212074 7 C s
219 -6.497090 8 C py 126 -6.059230 5 C s
215 5.660506 8 C py 185 -4.244665 7 C px
244 3.990156 9 C py 43 -3.908094 2 C s
97 3.895334 4 O s 247 -3.869537 9 C px
Vector 192 Occ=0.000000D+00 E= 1.388659D+00
MO Center= 7.0D-01, 2.9D-01, -3.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -9.165039 10 C px 242 8.356703 9 C s
128 7.406554 5 C py 243 -7.150684 9 C px
246 7.039148 9 C s 185 6.614397 7 C px
126 -6.373092 5 C s 215 -6.095432 8 C py
271 -5.558427 10 C s 72 -4.912674 3 C s
Vector 193 Occ=0.000000D+00 E= 1.394131D+00
MO Center= 8.4D-01, -4.8D-02, -2.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.734721 5 C s 155 -10.433868 6 C s
271 9.200569 10 C s 213 7.749157 8 C s
184 -7.566756 7 C s 242 -5.212503 9 C s
68 -5.026384 3 C s 217 -4.382132 8 C s
243 4.118545 9 C px 159 3.670745 6 C s
Vector 194 Occ=0.000000D+00 E= 1.400906D+00
MO Center= 2.7D-01, 2.5D-01, 9.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.342910 5 C s 242 -5.206123 9 C s
213 -4.877827 8 C s 184 4.742563 7 C s
43 -4.680425 2 C s 68 -4.515382 3 C s
271 -3.619515 10 C s 70 3.429243 3 C py
217 3.418094 8 C s 74 -3.188898 3 C py
Vector 195 Occ=0.000000D+00 E= 1.407362D+00
MO Center= 5.7D-01, 3.2D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.733537 7 C s 213 -9.348552 8 C s
188 -7.314291 7 C s 242 7.091097 9 C s
68 7.045752 3 C s 217 6.343141 8 C s
155 -6.186242 6 C s 128 -6.082435 5 C py
219 5.194434 8 C py 246 5.041080 9 C s
Vector 196 Occ=0.000000D+00 E= 1.422740D+00
MO Center= 1.4D-01, 2.1D-02, 1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.564737 5 C py 213 -9.972083 8 C s
155 -9.124834 6 C s 157 8.556371 6 C py
272 -6.485225 10 C px 188 -5.936993 7 C s
130 5.467076 5 C s 72 5.364690 3 C s
39 -5.220812 2 C s 271 4.786968 10 C s
Vector 197 Occ=0.000000D+00 E= 1.425933D+00
MO Center= -5.2D-01, -2.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.067148 8 C s 184 -12.408699 7 C s
155 11.890796 6 C s 242 -10.863071 9 C s
68 -6.782908 3 C s 156 5.662448 6 C px
126 -5.301756 5 C s 244 -5.235994 9 C py
271 5.259339 10 C s 246 5.058018 9 C s
Vector 198 Occ=0.000000D+00 E= 1.449877D+00
MO Center= 5.1D-01, -2.3D-03, -7.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.619668 5 C s 271 -16.230775 10 C s
184 16.029292 7 C s 242 14.774390 9 C s
213 -13.812012 8 C s 155 -11.097427 6 C s
214 6.083874 8 C px 243 -5.332329 9 C px
157 5.002167 6 C py 186 -4.834277 7 C py
Vector 199 Occ=0.000000D+00 E= 1.460247D+00
MO Center= -2.8D-01, -5.8D-01, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.274982 6 C s 126 -9.791431 5 C s
128 -8.728273 5 C py 43 8.217590 2 C s
157 -7.854064 6 C py 184 -7.817115 7 C s
39 5.776611 2 C s 215 3.898197 8 C py
131 3.819861 5 C px 185 -3.702817 7 C px
Vector 200 Occ=0.000000D+00 E= 1.481242D+00
MO Center= -6.9D-01, -5.8D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.409868 5 C s 271 -15.506060 10 C s
242 11.319267 9 C s 184 9.522209 7 C s
43 9.464439 2 C s 155 -9.275748 6 C s
68 -7.825956 3 C s 217 -7.387651 8 C s
128 -6.909317 5 C py 273 -6.625572 10 C py
Vector 201 Occ=0.000000D+00 E= 1.502754D+00
MO Center= -7.9D-01, -6.5D-01, 3.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.647109 5 C s 155 -11.471215 6 C s
68 -11.006486 3 C s 271 -9.315162 10 C s
39 8.205017 2 C s 127 4.993948 5 C px
273 -4.839222 10 C py 184 4.469609 7 C s
73 -4.221195 3 C px 242 4.200617 9 C s
Vector 202 Occ=0.000000D+00 E= 1.513921D+00
MO Center= -1.0D-01, -3.6D-01, 2.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.938369 10 C s 130 10.340329 5 C s
126 -8.834138 5 C s 217 7.867460 8 C s
213 7.415385 8 C s 242 -7.392557 9 C s
155 6.886331 6 C s 184 -6.169275 7 C s
131 5.867230 5 C px 72 5.701844 3 C s
Vector 203 Occ=0.000000D+00 E= 1.536214D+00
MO Center= 3.8D-01, -2.9D-01, 2.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.538583 5 C s 217 -18.090556 8 C s
130 -17.295114 5 C s 155 -16.096359 6 C s
271 -15.040764 10 C s 131 -12.807893 5 C px
68 -12.638345 3 C s 159 11.827642 6 C s
188 11.768221 7 C s 246 10.644784 9 C s
Vector 204 Occ=0.000000D+00 E= 1.537132D+00
MO Center= 2.8D+00, 3.9D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.486346 8 C s 213 -19.292089 8 C s
242 18.717453 9 C s 130 18.261948 5 C s
184 15.728863 7 C s 275 -14.435680 10 C s
159 -13.509529 6 C s 271 -10.843815 10 C s
131 10.509750 5 C px 218 -10.261171 8 C px
Vector 205 Occ=0.000000D+00 E= 1.547085D+00
MO Center= -2.3D-01, -3.8D-01, 2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.912906 2 C s 246 -10.888645 9 C s
131 9.089568 5 C px 184 -7.764510 7 C s
39 7.686896 2 C s 74 7.160502 3 C py
155 6.910179 6 C s 161 6.825894 6 C py
128 6.456899 5 C py 73 6.033729 3 C px
Vector 206 Occ=0.000000D+00 E= 1.567824D+00
MO Center= 5.7D-01, 1.6D-01, -4.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.557023 6 C s 271 -14.861105 10 C s
188 14.565624 7 C s 128 -11.928525 5 C py
246 -11.873828 9 C s 184 -11.098449 7 C s
190 -10.888236 7 C py 248 -8.712799 9 C py
132 -8.521845 5 C py 161 8.149561 6 C py
Vector 207 Occ=0.000000D+00 E= 1.584420D+00
MO Center= 2.8D-01, 4.0D-02, 6.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.506346 2 C s 130 -5.323531 5 C s
217 -4.034279 8 C s 73 3.810797 3 C px
74 2.989122 3 C py 68 2.655799 3 C s
35 2.626878 2 C s 276 2.618864 10 C px
39 -2.533775 2 C s 45 2.501992 2 C py
Vector 208 Occ=0.000000D+00 E= 1.606830D+00
MO Center= -4.5D-02, 2.7D-01, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.344936 2 C s 217 -5.507870 8 C s
130 -4.797599 5 C s 271 4.677919 10 C s
97 4.297022 4 O s 126 -4.066449 5 C s
68 3.435463 3 C s 70 -3.230745 3 C py
39 -2.787743 2 C s 64 -2.362516 3 C s
Vector 209 Occ=0.000000D+00 E= 1.617100D+00
MO Center= -2.1D-01, 2.7D-01, -3.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.875648 8 C s 130 -7.398331 5 C s
43 7.338983 2 C s 126 -6.768325 5 C s
68 5.910808 3 C s 39 -5.101296 2 C s
271 3.744402 10 C s 97 3.664999 4 O s
157 -3.452950 6 C py 35 3.268811 2 C s
Vector 210 Occ=0.000000D+00 E= 1.647161D+00
MO Center= -8.7D-01, 2.1D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.680085 5 C s 39 9.420200 2 C s
155 5.935942 6 C s 184 -4.630755 7 C s
70 4.145344 3 C py 128 -3.842142 5 C py
72 3.753206 3 C s 127 3.527280 5 C px
130 3.109490 5 C s 188 -3.093573 7 C s
Vector 211 Occ=0.000000D+00 E= 1.697250D+00
MO Center= 1.2D+00, 2.6D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.057163 5 C s 130 9.259647 5 C s
43 -8.186217 2 C s 213 -6.378610 8 C s
188 -5.996097 7 C s 242 5.997405 9 C s
271 -5.654670 10 C s 68 -5.611030 3 C s
218 -5.536922 8 C px 72 5.177666 3 C s
Vector 212 Occ=0.000000D+00 E= 1.736968D+00
MO Center= 8.9D-01, 9.9D-02, -8.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.012270 2 C s 271 -4.956282 10 C s
242 4.879804 9 C s 127 3.893927 5 C px
43 3.297516 2 C s 273 -3.250540 10 C py
219 2.731634 8 C py 70 2.672267 3 C py
247 2.617638 9 C px 352 -2.624060 17 H s
Vector 213 Occ=0.000000D+00 E= 1.767898D+00
MO Center= 6.3D-01, -7.1D-02, -5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.206882 10 C s 39 7.580851 2 C s
127 5.095330 5 C px 242 4.014746 9 C s
128 -3.080478 5 C py 188 3.014707 7 C s
246 -2.874790 9 C s 277 2.818922 10 C py
69 2.769724 3 C px 35 -2.680261 2 C s
Vector 214 Occ=0.000000D+00 E= 1.810395D+00
MO Center= -1.5D+00, -2.9D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.044865 2 C s 126 3.742052 5 C s
130 -2.762450 5 C s 69 -2.577939 3 C px
271 -2.501347 10 C s 142 -2.367740 5 C dxz
57 -2.049510 2 C dyz 243 -1.733115 9 C px
68 -1.674521 3 C s 188 1.644079 7 C s
Vector 215 Occ=0.000000D+00 E= 1.876064D+00
MO Center= 3.2D-01, 4.2D-01, -1.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.842006 2 C s 128 4.835844 5 C py
69 4.766788 3 C px 246 -3.883933 9 C s
184 3.614405 7 C s 272 -3.509525 10 C px
127 3.450697 5 C px 126 -3.323720 5 C s
155 -3.309611 6 C s 141 -3.136411 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.878173D+00
MO Center= -5.1D-01, -9.9D-02, -3.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.583533 6 C s 199 -3.528507 7 C dxy
39 3.392500 2 C s 242 3.123732 9 C s
185 -3.061849 7 C px 228 3.058368 8 C dxy
184 2.753784 7 C s 140 -2.617808 5 C dxx
83 2.522726 3 C dxy 215 2.504623 8 C py
Vector 217 Occ=0.000000D+00 E= 1.931752D+00
MO Center= -7.3D-01, -4.3D-02, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.758326 2 C s 155 -6.523082 6 C s
184 5.018511 7 C s 170 -4.476334 6 C dxy
74 3.838079 3 C py 39 3.680904 2 C s
199 -3.172396 7 C dxy 73 2.907792 3 C px
217 -2.898003 8 C s 185 -2.760443 7 C px
Vector 218 Occ=0.000000D+00 E= 1.985585D+00
MO Center= 2.4D+00, 6.2D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.454666 8 C s 217 6.743141 8 C s
242 -4.628112 9 C s 257 -3.701803 9 C dxy
228 -3.621777 8 C dxy 230 3.424058 8 C dyy
244 -3.322790 9 C py 275 -3.106168 10 C s
72 -2.817857 3 C s 184 -2.512183 7 C s
Vector 219 Occ=0.000000D+00 E= 2.002495D+00
MO Center= 1.5D+00, 4.6D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.737694 7 C s 43 -4.181673 2 C s
286 -3.564383 10 C dxy 242 -3.100067 9 C s
257 -2.846019 9 C dxy 215 -2.829732 8 C py
271 2.712401 10 C s 228 -2.690941 8 C dxy
198 2.667604 7 C dxx 74 -2.522252 3 C py
Vector 220 Occ=0.000000D+00 E= 2.018583D+00
MO Center= -9.3D-01, -8.6D-02, 5.7D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.075519 3 C s 155 -4.440278 6 C s
184 4.214957 7 C s 127 4.054378 5 C px
39 -3.853448 2 C s 97 3.029585 4 O s
213 -3.008894 8 C s 69 2.817196 3 C px
156 -2.664062 6 C px 242 2.565767 9 C s
Vector 221 Occ=0.000000D+00 E= 2.039004D+00
MO Center= -2.0D-01, -1.7D-01, -1.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.199485 10 C s 242 8.100680 9 C s
184 7.304807 7 C s 213 -6.906878 8 C s
126 6.849816 5 C s 155 -5.759646 6 C s
39 5.530993 2 C s 257 5.171226 9 C dxy
286 4.206455 10 C dxy 127 3.687634 5 C px
Vector 222 Occ=0.000000D+00 E= 2.059905D+00
MO Center= -1.1D+00, -5.9D-01, 4.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.680074 7 C s 242 6.536098 9 C s
213 -6.227981 8 C s 39 -5.241435 2 C s
126 4.839637 5 C s 271 -4.513248 10 C s
155 -4.371909 6 C s 214 3.837866 8 C px
151 -3.580134 6 C s 217 -3.577400 8 C s
Vector 223 Occ=0.000000D+00 E= 2.108612D+00
MO Center= -3.3D-01, 2.6D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -5.710549 10 C s 68 5.591712 3 C s
140 5.588626 5 C dxx 169 -5.283621 6 C dxx
151 -4.947594 6 C s 143 4.639392 5 C dyy
288 -4.627401 10 C dyy 122 4.598862 5 C s
127 4.400622 5 C px 155 -4.409814 6 C s
Vector 224 Occ=0.000000D+00 E= 2.171533D+00
MO Center= -1.7D+00, -7.6D-01, 5.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.832879 1 O s 155 -4.497673 6 C s
126 4.351430 5 C s 143 4.122686 5 C dyy
184 3.958172 7 C s 170 -3.481858 6 C dxy
213 -3.391062 8 C s 285 -3.358617 10 C dxx
127 3.263511 5 C px 271 -3.005491 10 C s
Vector 225 Occ=0.000000D+00 E= 2.198101D+00
MO Center= -6.6D-01, -2.6D-01, 5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 7.054235 6 C dxy 141 5.928383 5 C dxy
43 -5.748243 2 C s 362 5.161807 18 H s
322 4.606175 14 H s 155 4.421057 6 C s
288 -4.163018 10 C dyy 271 4.067962 10 C s
257 -3.991097 9 C dxy 286 -3.914290 10 C dxy
Vector 226 Occ=0.000000D+00 E= 2.229981D+00
MO Center= -1.1D+00, -5.9D-01, 3.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.607234 6 C dxy 322 5.266570 14 H s
155 4.458204 6 C s 126 -4.432040 5 C s
140 4.055287 5 C dxx 184 -3.915813 7 C s
332 -3.478844 15 H s 143 -3.150570 5 C dyy
271 3.050137 10 C s 199 3.018267 7 C dxy
Vector 227 Occ=0.000000D+00 E= 2.282690D+00
MO Center= -1.6D+00, -9.1D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.655568 2 C s 227 -4.961225 8 C dxx
43 4.555473 2 C s 201 4.540484 7 C dyy
342 4.525747 16 H s 130 -4.302682 5 C s
217 -4.258170 8 C s 10 -4.163573 1 O s
332 -4.092918 15 H s 209 -3.874026 8 C s
Vector 228 Occ=0.000000D+00 E= 2.295636D+00
MO Center= 4.3D-02, -4.0D-02, -6.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 -6.393404 15 H s 201 6.328015 7 C dyy
322 5.851838 14 H s 184 -5.388090 7 C s
362 -5.377626 18 H s 170 5.195626 6 C dxy
288 5.004408 10 C dyy 10 4.848532 1 O s
352 4.643778 17 H s 180 4.556937 7 C s
Vector 229 Occ=0.000000D+00 E= 2.314248D+00
MO Center= 1.6D+00, 3.9D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.358303 8 C dxx 213 15.261401 8 C s
342 15.146607 16 H s 257 -14.736451 9 C dxy
352 -13.655010 17 H s 242 -13.081771 9 C s
201 12.400909 7 C dyy 332 -12.115673 15 H s
184 -11.474818 7 C s 209 -9.708409 8 C s
Vector 230 Occ=0.000000D+00 E= 2.379376D+00
MO Center= -1.6D+00, -9.7D-01, -1.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.597656 1 O s 292 -6.300590 11 H s
257 -5.464462 9 C dxy 271 5.173477 10 C s
288 -4.784633 10 C dyy 362 4.739288 18 H s
352 -4.713800 17 H s 83 -4.251061 3 C dxy
242 -3.805849 9 C s 151 3.404764 6 C s
Vector 231 Occ=0.000000D+00 E= 2.584112D+00
MO Center= -1.7D+00, 8.9D-02, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.032818 2 C s 74 7.122662 3 C py
97 -6.895607 4 O s 170 -4.765180 6 C dxy
141 -4.644415 5 C dxy 73 4.210163 3 C px
322 -4.089290 14 H s 83 -3.703192 3 C dxy
332 3.685345 15 H s 70 3.637728 3 C py
Vector 232 Occ=0.000000D+00 E= 2.592495D+00
MO Center= -1.7D+00, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.411640 4 O s 271 5.248940 10 C s
70 -5.147881 3 C py 128 4.256128 5 C py
98 3.912134 4 O px 68 -3.569150 3 C s
39 -3.250671 2 C s 69 3.244190 3 C px
101 3.222517 4 O s 85 -2.991789 3 C dyy
Vector 233 Occ=0.000000D+00 E= 2.630347D+00
MO Center= 1.2D+00, 3.5D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.423692 8 C s 72 -1.992664 3 C s
276 -1.364456 10 C px 246 1.235001 9 C s
160 -1.198967 6 C px 39 1.084466 2 C s
73 -0.974340 3 C px 161 -0.907108 6 C py
302 0.870884 12 H s 10 0.852573 1 O s
Vector 234 Occ=0.000000D+00 E= 2.639203D+00
MO Center= -1.5D+00, -9.1D-01, 1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.974877 8 C s 72 -4.593741 3 C s
155 -3.236937 6 C s 184 3.179655 7 C s
276 -3.059799 10 C px 160 -2.959029 6 C px
213 -2.667101 8 C s 170 -2.651589 6 C dxy
275 -2.504704 10 C s 332 2.387493 15 H s
Vector 235 Occ=0.000000D+00 E= 2.745120D+00
MO Center= -2.5D-01, -3.7D-01, -4.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.916671 12 H s 39 -2.534179 2 C s
141 2.133218 5 C dxy 83 2.043977 3 C dxy
70 -1.909683 3 C py 97 1.891504 4 O s
170 1.636996 6 C dxy 151 -1.523996 6 C s
332 -1.524464 15 H s 322 1.447502 14 H s
Vector 236 Occ=0.000000D+00 E= 2.785085D+00
MO Center= 2.2D+00, 6.4D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.198884 9 C pz 183 1.171388 7 C pz
237 0.889822 9 C pz 179 -0.867668 7 C pz
231 -0.713953 8 C dyz 43 0.691771 2 C s
287 0.443372 10 C dxz 171 -0.374877 6 C dxz
245 0.339103 9 C pz 144 -0.329933 5 C dyz
Vector 237 Occ=0.000000D+00 E= 2.792933D+00
MO Center= 2.0D+00, 6.7D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.349826 8 C pz 208 -0.990565 8 C pz
154 -0.713215 6 C pz 270 -0.641552 10 C pz
302 0.596751 12 H s 304 -0.544001 12 H s
150 0.522731 6 C pz 200 -0.516467 7 C dxz
39 -0.503249 2 C s 260 -0.471186 9 C dyz
Vector 238 Occ=0.000000D+00 E= 2.808787D+00
MO Center= 2.4D+00, 6.9D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.915206 2 C s 246 -4.891639 9 C s
217 -4.575222 8 C s 352 -4.359051 17 H s
127 4.330632 5 C px 131 4.031061 5 C px
332 -3.870362 15 H s 68 3.830075 3 C s
126 -3.718542 5 C s 72 3.652308 3 C s
Vector 239 Occ=0.000000D+00 E= 2.845166D+00
MO Center= 7.0D-01, 3.5D-01, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.848110 2 C s 130 -1.442052 5 C s
302 1.346823 12 H s 39 -1.186318 2 C s
154 -1.169885 6 C pz 68 1.075630 3 C s
270 1.034281 10 C pz 72 -0.892705 3 C s
144 0.861628 5 C dyz 150 0.832725 6 C pz
Vector 240 Occ=0.000000D+00 E= 2.882521D+00
MO Center= 1.0D-01, -2.1D-01, 6.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.337446 2 C s 188 3.181745 7 C s
126 2.603638 5 C s 332 2.430900 15 H s
362 -2.353652 18 H s 130 -2.322219 5 C s
72 -1.894655 3 C s 273 -1.879459 10 C py
352 -1.818564 17 H s 302 -1.745648 12 H s
Vector 241 Occ=0.000000D+00 E= 2.903732D+00
MO Center= 7.2D-01, 2.5D-01, -8.8D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 2.609633 14 H s 246 -2.354019 9 C s
352 -2.014401 17 H s 362 -1.900884 18 H s
332 1.478140 15 H s 72 1.231152 3 C s
156 1.200070 6 C px 151 -1.193570 6 C s
97 1.184626 4 O s 219 -1.185968 8 C py
Vector 242 Occ=0.000000D+00 E= 2.924213D+00
MO Center= -3.9D-01, -4.2D-01, 5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.528029 12 H s 39 -2.147265 2 C s
362 -2.093884 18 H s 332 1.840105 15 H s
312 1.707992 13 H s 213 -1.555304 8 C s
128 1.509071 5 C py 188 1.488934 7 C s
288 1.479833 10 C dyy 184 1.433968 7 C s
Vector 243 Occ=0.000000D+00 E= 2.941000D+00
MO Center= -8.5D-01, -8.6D-01, 5.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.936605 2 C s 130 -5.385948 5 C s
312 4.121207 13 H s 271 -3.883107 10 C s
72 -3.326123 3 C s 242 3.274803 9 C s
97 -3.126171 4 O s 155 -2.967158 6 C s
39 -2.823045 2 C s 126 2.567757 5 C s
Vector 244 Occ=0.000000D+00 E= 2.995443D+00
MO Center= 1.1D+00, 5.6D-01, -8.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 4.970476 16 H s 213 4.548897 8 C s
214 -4.077971 8 C px 127 2.946232 5 C px
130 2.817855 5 C s 242 -2.791570 9 C s
155 -2.773906 6 C s 227 -2.532704 8 C dxx
246 -2.463984 9 C s 209 -2.396187 8 C s
Vector 245 Occ=0.000000D+00 E= 3.033969D+00
MO Center= 1.5D+00, 2.7D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.220388 10 C s 273 2.882241 10 C py
131 -2.621125 5 C px 127 -2.507050 5 C px
242 -2.460754 9 C s 43 -2.251875 2 C s
126 -2.167357 5 C s 246 2.008670 9 C s
362 1.974289 18 H s 217 -1.945821 8 C s
Vector 246 Occ=0.000000D+00 E= 3.053882D+00
MO Center= 1.2D+00, 5.5D-01, -8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.899914 6 C s 217 -1.590887 8 C s
43 1.490967 2 C s 184 -1.413369 7 C s
156 1.061000 6 C px 126 -1.044957 5 C s
127 -1.014796 5 C px 157 -0.987474 6 C py
73 0.962725 3 C px 68 -0.943026 3 C s
Vector 247 Occ=0.000000D+00 E= 3.063476D+00
MO Center= 7.0D-01, 1.6D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.416539 6 C s 184 -4.107078 7 C s
322 3.202978 14 H s 97 3.166602 4 O s
156 2.989065 6 C px 127 -2.968959 5 C px
126 -2.717765 5 C s 157 -2.689054 6 C py
186 2.411638 7 C py 352 2.286540 17 H s
Vector 248 Occ=0.000000D+00 E= 3.076389D+00
MO Center= 6.4D-01, 1.9D-01, -3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.997961 10 C s 242 4.639599 9 C s
273 -4.216459 10 C py 184 -4.192726 7 C s
362 -4.137261 18 H s 332 -3.664898 15 H s
186 3.122264 7 C py 155 2.965953 6 C s
322 2.806817 14 H s 267 2.613700 10 C s
Vector 249 Occ=0.000000D+00 E= 3.099520D+00
MO Center= 6.5D-01, 1.3D-01, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.792229 2 C s 39 2.662943 2 C s
127 2.499073 5 C px 68 2.076181 3 C s
217 2.019834 8 C s 246 -1.954136 9 C s
126 1.840181 5 C s 131 1.824873 5 C px
74 1.806857 3 C py 101 -1.729549 4 O s
Vector 250 Occ=0.000000D+00 E= 3.132712D+00
MO Center= 1.5D+00, 4.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.326880 2 C s 212 0.884846 8 C pz
125 -0.871558 5 C pz 241 -0.838441 9 C pz
183 -0.827203 7 C pz 270 0.828883 10 C pz
154 0.801621 6 C pz 202 0.798572 7 C dyz
142 -0.750096 5 C dxz 289 0.731605 10 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169323D+00
MO Center= -1.6D+00, -1.1D+00, -3.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.436831 2 C s 10 5.574516 1 O s
14 -4.694050 1 O s 184 -3.104260 7 C s
242 -3.043494 9 C s 155 2.961488 6 C s
130 -2.694488 5 C s 271 2.577071 10 C s
217 -2.395754 8 C s 304 -2.285468 12 H s
Vector 252 Occ=0.000000D+00 E= 3.181939D+00
MO Center= 7.8D-01, 1.2D-01, -3.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.231046 7 C s 217 -2.883553 8 C s
97 2.737953 4 O s 242 2.643917 9 C s
155 -2.583095 6 C s 72 2.260911 3 C s
10 2.125623 1 O s 39 -1.940046 2 C s
156 -1.865132 6 C px 271 -1.759751 10 C s
Vector 253 Occ=0.000000D+00 E= 3.201684D+00
MO Center= -1.2D+00, 9.0D-02, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.903943 4 O s 43 3.026900 2 C s
101 -2.825817 4 O s 271 2.805798 10 C s
74 2.631480 3 C py 312 2.303034 13 H s
114 -2.214813 4 O dyy 116 -2.154554 4 O dzz
111 -1.847540 4 O dxx 362 1.624273 18 H s
Vector 254 Occ=0.000000D+00 E= 3.227392D+00
MO Center= -5.9D-01, -3.0D-01, 1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.201120 4 O s 213 -3.971253 8 C s
72 3.207239 3 C s 155 -2.728990 6 C s
352 2.543549 17 H s 288 2.487436 10 C dyy
126 2.446928 5 C s 10 -2.352169 1 O s
217 -2.322373 8 C s 130 2.212696 5 C s
Vector 255 Occ=0.000000D+00 E= 3.260956D+00
MO Center= 1.2D+00, 5.7D-01, -7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.142800 7 C s 246 2.410145 9 C s
72 -2.215584 3 C s 130 -2.181473 5 C s
39 -2.100561 2 C s 131 -2.078919 5 C px
213 2.040082 8 C s 126 -1.857357 5 C s
273 1.746517 10 C py 244 -1.594111 9 C py
Vector 256 Occ=0.000000D+00 E= 3.277970D+00
MO Center= 1.6D+00, 6.0D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.948295 5 C s 271 -0.865200 10 C s
213 -0.784384 8 C s 242 0.765362 9 C s
196 -0.753204 7 C dyz 254 -0.736419 9 C dyz
165 0.706885 6 C dxz 39 0.701891 2 C s
231 -0.700919 8 C dyz 68 -0.680149 3 C s
Vector 257 Occ=0.000000D+00 E= 3.288998D+00
MO Center= 1.1D+00, 4.3D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.505588 9 C s 217 5.357964 8 C s
271 2.774407 10 C s 184 -2.333212 7 C s
275 -2.275844 10 C s 342 2.023180 16 H s
130 2.009682 5 C s 159 -1.860811 6 C s
218 -1.832480 8 C px 155 1.770039 6 C s
Vector 258 Occ=0.000000D+00 E= 3.298873D+00
MO Center= 1.5D+00, 1.6D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.338979 8 C s 242 -2.597365 9 C s
184 -1.780580 7 C s 130 1.420270 5 C s
97 -1.240510 4 O s 10 -1.201157 1 O s
43 -1.189922 2 C s 159 -1.143686 6 C s
275 -1.107894 10 C s 39 1.084140 2 C s
Vector 259 Occ=0.000000D+00 E= 3.324648D+00
MO Center= 9.8D-01, 4.2D-01, -5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.215770 9 C s 126 -2.615557 5 C s
97 -2.003230 4 O s 184 -1.944370 7 C s
271 1.896734 10 C s 213 1.775400 8 C s
352 -1.475030 17 H s 215 1.423614 8 C py
155 -1.412888 6 C s 83 -1.349025 3 C dxy
Vector 260 Occ=0.000000D+00 E= 3.334702D+00
MO Center= 4.2D-01, 1.6D-02, 3.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.855388 10 C s 184 -3.383148 7 C s
217 2.949942 8 C s 97 -2.679399 4 O s
126 -2.059148 5 C s 155 -1.972870 6 C s
275 -1.819040 10 C s 242 1.703156 9 C s
213 1.417792 8 C s 248 -1.420218 9 C py
Vector 261 Occ=0.000000D+00 E= 3.352786D+00
MO Center= 5.1D-01, 1.0D-01, -2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.929312 1 O s 217 1.352936 8 C s
39 -1.319810 2 C s 246 1.195211 9 C s
126 1.093315 5 C s 78 1.030555 3 C dxz
188 -0.984128 7 C s 155 0.953089 6 C s
43 -0.875792 2 C s 218 -0.833174 8 C px
Vector 262 Occ=0.000000D+00 E= 3.372440D+00
MO Center= 1.3D+00, 4.2D-01, -8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.714437 10 C s 39 -2.534424 2 C s
188 2.538229 7 C s 126 2.471951 5 C s
184 -2.390342 7 C s 72 -2.153313 3 C s
130 -1.957327 5 C s 131 -1.746814 5 C px
277 1.557608 10 C py 157 1.538288 6 C py
Vector 263 Occ=0.000000D+00 E= 3.378314D+00
MO Center= 8.0D-01, 3.0D-03, -3.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.460041 5 C s 43 -4.954069 2 C s
155 3.623607 6 C s 217 2.964135 8 C s
273 -2.766421 10 C py 97 -2.697384 4 O s
246 2.529631 9 C s 128 -2.433168 5 C py
213 -2.427150 8 C s 342 2.279785 16 H s
Vector 264 Occ=0.000000D+00 E= 3.385964D+00
MO Center= 2.0D+00, 7.7D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.406026 10 C s 155 -4.313351 6 C s
190 -4.035713 7 C py 128 3.880979 5 C py
186 -3.715690 7 C py 243 3.537419 9 C px
273 3.455691 10 C py 157 3.403293 6 C py
188 3.243227 7 C s 217 -2.756470 8 C s
Vector 265 Occ=0.000000D+00 E= 3.410218D+00
MO Center= 1.4D+00, 3.5D-01, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.862992 5 C s 155 -5.593026 6 C s
217 4.801948 8 C s 127 3.800132 5 C px
271 -3.645315 10 C s 131 3.584489 5 C px
246 -3.524667 9 C s 218 -3.235500 8 C px
10 2.984291 1 O s 72 2.972253 3 C s
Vector 266 Occ=0.000000D+00 E= 3.424901D+00
MO Center= -4.7D-01, -1.7D-01, 4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.245478 1 O s 39 -4.167939 2 C s
213 -3.168666 8 C s 43 2.808080 2 C s
70 -2.168176 3 C py 130 -2.042540 5 C s
242 1.869851 9 C s 14 -1.664547 1 O s
342 -1.603638 16 H s 352 1.548671 17 H s
Vector 267 Occ=0.000000D+00 E= 3.448180D+00
MO Center= -8.2D-01, -5.2D-01, 1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.896496 3 C py 128 2.837158 5 C py
10 2.760306 1 O s 39 -2.485640 2 C s
126 -2.310696 5 C s 242 2.175543 9 C s
97 2.072712 4 O s 155 -1.724744 6 C s
271 1.712909 10 C s 41 -1.639849 2 C py
Vector 268 Occ=0.000000D+00 E= 3.455282D+00
MO Center= 1.6D-02, -3.3D-01, 6.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.831377 2 C s 213 -4.761223 8 C s
217 -3.892275 8 C s 68 -3.768810 3 C s
10 3.368230 1 O s 130 -3.003843 5 C s
39 2.820357 2 C s 242 2.766478 9 C s
244 2.472308 9 C py 362 -2.110564 18 H s
Vector 269 Occ=0.000000D+00 E= 3.471128D+00
MO Center= -1.2D-01, -3.6D-01, 7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.135311 8 C s 39 2.924904 2 C s
68 -2.921676 3 C s 155 2.514741 6 C s
70 2.419371 3 C py 126 2.268556 5 C s
10 2.159236 1 O s 128 -2.082216 5 C py
43 1.956743 2 C s 130 -1.901860 5 C s
Vector 270 Occ=0.000000D+00 E= 3.489779D+00
MO Center= 1.1D+00, 4.1D-02, -8.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.156464 10 C s 130 7.046642 5 C s
213 -6.119461 8 C s 184 5.659025 7 C s
242 5.142397 9 C s 217 4.485766 8 C s
72 4.097939 3 C s 257 4.095212 9 C dxy
126 3.747015 5 C s 246 -3.645489 9 C s
Vector 271 Occ=0.000000D+00 E= 3.495326D+00
MO Center= 1.0D+00, 1.4D-01, -8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.772274 7 C s 155 -3.522787 6 C s
68 -3.149903 3 C s 130 -3.009393 5 C s
213 -2.789375 8 C s 277 2.650357 10 C py
186 -2.453120 7 C py 214 2.312914 8 C px
246 2.239772 9 C s 332 2.149052 15 H s
Vector 272 Occ=0.000000D+00 E= 3.533218D+00
MO Center= 8.4D-01, 1.3D-01, -3.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.034913 3 C s 271 3.165613 10 C s
126 -2.993020 5 C s 242 -2.715281 9 C s
213 2.581851 8 C s 39 -2.410030 2 C s
184 -2.381581 7 C s 342 1.972814 16 H s
332 -1.950177 15 H s 352 -1.957405 17 H s
Vector 273 Occ=0.000000D+00 E= 3.534856D+00
MO Center= 8.4D-01, 1.4D-01, -4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.245995 10 C s 126 -4.886692 5 C s
128 4.717960 5 C py 68 4.477534 3 C s
130 4.209912 5 C s 188 -3.735626 7 C s
352 -3.221199 17 H s 184 -3.018400 7 C s
72 2.938828 3 C s 97 2.886763 4 O s
Vector 274 Occ=0.000000D+00 E= 3.545681D+00
MO Center= 1.3D+00, 2.9D-01, -9.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.752026 3 C s 242 -1.272954 9 C s
126 -1.211639 5 C s 342 1.181771 16 H s
271 1.169852 10 C s 332 -1.023486 15 H s
10 0.996359 1 O s 64 -0.924595 3 C s
257 -0.920844 9 C dxy 202 -0.852474 7 C dyz
Vector 275 Occ=0.000000D+00 E= 3.568106D+00
MO Center= 6.9D-01, -1.9D-01, -2.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.901384 6 C s 213 2.548977 8 C s
184 -2.025040 7 C s 68 1.945271 3 C s
312 -1.746096 13 H s 128 -1.658159 5 C py
38 1.573882 2 C pz 126 -1.546763 5 C s
57 -1.411691 2 C dyz 43 1.295342 2 C s
Vector 276 Occ=0.000000D+00 E= 3.572657D+00
MO Center= -8.6D-03, -2.6D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.119035 9 C s 271 -3.896237 10 C s
332 2.728547 15 H s 213 -2.671426 8 C s
302 2.590047 12 H s 155 -2.503107 6 C s
10 -2.390793 1 O s 201 -2.087268 7 C dyy
322 -2.070419 14 H s 39 1.913657 2 C s
Vector 277 Occ=0.000000D+00 E= 3.581918D+00
MO Center= 3.7D-01, 2.0D-01, 3.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.421830 3 C s 131 4.583334 5 C px
130 3.975620 5 C s 246 -3.899057 9 C s
188 -3.514280 7 C s 97 3.463260 4 O s
161 3.317179 6 C py 43 3.266176 2 C s
73 2.641928 3 C px 74 2.484550 3 C py
Vector 278 Occ=0.000000D+00 E= 3.594179D+00
MO Center= 3.2D-01, -1.7D-01, 2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.841760 6 C s 213 4.642428 8 C s
184 -4.020874 7 C s 128 -3.956873 5 C py
242 -3.861132 9 C s 70 2.844185 3 C py
126 -2.657641 5 C s 312 -2.445847 13 H s
272 2.060054 10 C px 68 1.883789 3 C s
Vector 279 Occ=0.000000D+00 E= 3.595518D+00
MO Center= -1.1D-01, -2.9D-01, 7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.976646 5 C s 213 3.167134 8 C s
155 -2.560240 6 C s 43 -2.504768 2 C s
170 -2.193738 6 C dxy 74 -1.954855 3 C py
128 1.949509 5 C py 242 -1.769885 9 C s
39 -1.719774 2 C s 184 -1.690369 7 C s
Vector 280 Occ=0.000000D+00 E= 3.607006D+00
MO Center= 7.5D-01, 1.5D-01, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.275217 6 C s 128 -6.174504 5 C py
271 -5.001813 10 C s 184 -3.719819 7 C s
70 3.604360 3 C py 39 3.079940 2 C s
97 -2.949213 4 O s 170 2.350611 6 C dxy
126 -2.267008 5 C s 362 1.884857 18 H s
Vector 281 Occ=0.000000D+00 E= 3.639990D+00
MO Center= 1.6D-01, -5.9D-03, 6.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.591626 9 C s 302 -2.540892 12 H s
155 2.516783 6 C s 213 2.007986 8 C s
57 1.740779 2 C dyz 184 -1.579515 7 C s
332 -1.565143 15 H s 128 -1.543455 5 C py
10 1.424625 1 O s 188 -1.411703 7 C s
Vector 282 Occ=0.000000D+00 E= 3.653990D+00
MO Center= 2.6D-02, 3.4D-02, 4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.049993 5 C s 271 -6.639395 10 C s
155 -6.428306 6 C s 342 -4.158199 16 H s
242 3.795207 9 C s 127 3.630614 5 C px
332 3.589280 15 H s 227 3.478838 8 C dxx
157 3.197104 6 C py 201 -3.095296 7 C dyy
Vector 283 Occ=0.000000D+00 E= 3.696351D+00
MO Center= 1.3D+00, 4.4D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.002131 8 C s 217 -4.878726 8 C s
242 -4.796202 9 C s 130 -3.932160 5 C s
184 -3.646592 7 C s 126 -3.257472 5 C s
43 3.132199 2 C s 271 2.946647 10 C s
244 -2.610679 9 C py 141 -2.420586 5 C dxy
Vector 284 Occ=0.000000D+00 E= 3.701296D+00
MO Center= -1.3D+00, -1.0D+00, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.323615 2 C s 242 5.088835 9 C s
213 -4.982646 8 C s 184 4.535149 7 C s
155 -4.301064 6 C s 271 -4.077714 10 C s
127 3.383605 5 C px 68 3.124478 3 C s
97 2.983806 4 O s 131 2.624536 5 C px
Vector 285 Occ=0.000000D+00 E= 3.719174D+00
MO Center= 5.9D-01, 2.1D-01, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.487389 5 C s 43 4.354857 2 C s
155 2.889612 6 C s 217 -2.858267 8 C s
74 2.498751 3 C py 213 2.410450 8 C s
257 2.408845 9 C dxy 68 2.179609 3 C s
130 -2.118464 5 C s 39 -2.104354 2 C s
Vector 286 Occ=0.000000D+00 E= 3.730050D+00
MO Center= 5.5D-01, 2.7D-01, -3.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.363376 3 C s 127 4.950058 5 C px
43 4.267769 2 C s 199 -4.114254 7 C dxy
126 -4.003207 5 C s 69 3.478357 3 C px
159 -2.864722 6 C s 228 2.653787 8 C dxy
170 -2.499811 6 C dxy 74 2.466497 3 C py
Vector 287 Occ=0.000000D+00 E= 3.749462D+00
MO Center= 9.3D-01, 1.2D-01, -4.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.879248 6 C s 126 5.620447 5 C s
184 5.155010 7 C s 213 -4.895237 8 C s
246 4.307770 9 C s 188 -4.186597 7 C s
257 -3.644222 9 C dxy 271 -3.555181 10 C s
273 -3.412994 10 C py 242 3.359480 9 C s
Vector 288 Occ=0.000000D+00 E= 3.760873D+00
MO Center= 7.7D-01, 8.6D-02, -4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.847429 5 C s 155 -5.696956 6 C s
213 -4.879242 8 C s 242 4.693167 9 C s
184 4.657503 7 C s 271 -3.697303 10 C s
257 -2.834912 9 C dxy 217 2.683603 8 C s
157 2.437994 6 C py 43 -2.379958 2 C s
Vector 289 Occ=0.000000D+00 E= 3.779082D+00
MO Center= 7.2D-01, -1.3D-01, -7.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -6.476297 9 C s 188 6.239995 7 C s
219 -5.069256 8 C py 68 4.066239 3 C s
128 3.949843 5 C py 275 -3.955688 10 C s
126 -3.742806 5 C s 217 3.481367 8 C s
248 -3.487555 9 C py 69 3.351907 3 C px
Vector 290 Occ=0.000000D+00 E= 3.833150D+00
MO Center= -2.8D-01, -5.6D-02, 5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -8.675157 8 C s 184 8.329938 7 C s
242 7.669810 9 C s 213 -7.562591 8 C s
155 -7.345714 6 C s 271 -7.211086 10 C s
126 5.689841 5 C s 68 4.776835 3 C s
257 -3.879817 9 C dxy 199 3.663915 7 C dxy
Vector 291 Occ=0.000000D+00 E= 3.853601D+00
MO Center= -5.3D-01, -8.2D-02, 9.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.272974 10 C s 184 13.040485 7 C s
242 13.024162 9 C s 126 12.754109 5 C s
155 -12.658930 6 C s 213 -12.563751 8 C s
257 -6.328265 9 C dxy 127 6.260265 5 C px
186 -5.893029 7 C py 214 5.841522 8 C px
Vector 292 Occ=0.000000D+00 E= 3.872877D+00
MO Center= -1.2D+00, -4.7D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.033252 5 C s 271 -10.757529 10 C s
155 -8.212490 6 C s 213 -8.175375 8 C s
184 7.780467 7 C s 242 7.760610 9 C s
127 7.131253 5 C px 273 -5.548939 10 C py
257 -4.383653 9 C dxy 214 3.619653 8 C px
Vector 293 Occ=0.000000D+00 E= 3.916752D+00
MO Center= -4.3D-01, -9.5D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.016330 10 C s 43 5.012458 2 C s
242 -3.916419 9 C s 126 -3.662132 5 C s
141 -3.475788 5 C dxy 83 -3.017618 3 C dxy
267 -2.916964 10 C s 184 -2.614589 7 C s
213 2.617453 8 C s 288 -2.434994 10 C dyy
Vector 294 Occ=0.000000D+00 E= 3.938659D+00
MO Center= 2.6D+00, 9.2D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.165571 10 C s 126 -1.332714 5 C s
242 -1.093840 9 C s 127 -0.923651 5 C px
83 -0.836378 3 C dxy 70 -0.800348 3 C py
213 0.755569 8 C s 184 -0.736837 7 C s
273 0.726570 10 C py 347 -0.722895 16 H pz
Vector 295 Occ=0.000000D+00 E= 3.961466D+00
MO Center= 2.4D-01, -3.5D-01, 4.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -2.249947 10 C dxy 169 2.191560 6 C dxx
43 -1.839242 2 C s 157 1.793653 6 C py
185 1.781465 7 C px 228 1.765137 8 C dxy
322 -1.711287 14 H s 130 1.694968 5 C s
141 1.591680 5 C dxy 128 1.573667 5 C py
Vector 296 Occ=0.000000D+00 E= 3.974764D+00
MO Center= 2.0D+00, 8.6D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.358258 10 C s 43 1.305459 2 C s
128 -1.202698 5 C py 39 1.170129 2 C s
126 0.964634 5 C s 362 -0.881026 18 H s
83 0.849466 3 C dxy 272 0.771585 10 C px
286 0.739861 10 C dxy 267 0.731175 10 C s
Vector 297 Occ=0.000000D+00 E= 3.983785D+00
MO Center= -2.5D-02, -3.7D-01, 3.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.624951 5 C dxy 130 -3.290216 5 C s
126 3.035678 5 C s 68 -2.934112 3 C s
128 2.930040 5 C py 242 2.942161 9 C s
272 -2.663484 10 C px 246 2.632713 9 C s
352 2.434296 17 H s 155 -2.393701 6 C s
Vector 298 Occ=0.000000D+00 E= 3.992128D+00
MO Center= 1.9D+00, 5.8D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.877901 10 C s 126 -2.423070 5 C s
68 1.549432 3 C s 39 -1.471267 2 C s
288 -1.456728 10 C dyy 83 -1.323027 3 C dxy
362 1.290094 18 H s 267 -1.225645 10 C s
130 1.193570 5 C s 242 -1.150665 9 C s
Vector 299 Occ=0.000000D+00 E= 4.001311D+00
MO Center= 5.5D-01, -4.1D-01, -3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.740033 10 C s 126 -3.325604 5 C s
362 3.148418 18 H s 288 -3.017327 10 C dyy
128 2.921094 5 C py 83 -2.816755 3 C dxy
267 -2.619427 10 C s 39 -2.382083 2 C s
272 -2.064527 10 C px 140 2.020741 5 C dxx
Vector 300 Occ=0.000000D+00 E= 4.018811D+00
MO Center= 9.4D-01, 1.1D+00, 2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 1.977862 18 H s 288 -1.856441 10 C dyy
155 -1.787698 6 C s 271 1.745667 10 C s
184 1.715455 7 C s 128 1.516139 5 C py
272 -1.521789 10 C px 267 -1.474865 10 C s
286 -1.372049 10 C dxy 213 -1.336277 8 C s
Vector 301 Occ=0.000000D+00 E= 4.024264D+00
MO Center= 5.1D-01, -8.6D-01, 6.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.555468 6 C s 184 -2.389089 7 C s
362 -2.084915 18 H s 288 1.973906 10 C dyy
213 1.875045 8 C s 242 -1.659355 9 C s
272 1.652722 10 C px 286 1.605023 10 C dxy
128 -1.494202 5 C py 267 1.484776 10 C s
Vector 302 Occ=0.000000D+00 E= 4.069755D+00
MO Center= 1.1D+00, 6.3D-01, -5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.097027 6 C s 126 -5.304245 5 C s
184 -4.255977 7 C s 332 -4.213073 15 H s
201 3.828743 7 C dyy 170 3.803030 6 C dxy
322 3.434683 14 H s 246 -3.409581 9 C s
180 2.793554 7 C s 97 -2.660967 4 O s
Vector 303 Occ=0.000000D+00 E= 4.088731D+00
MO Center= 3.8D-01, -1.5D-01, -3.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.647529 8 C s 342 3.653961 16 H s
227 -3.515245 8 C dxx 209 -3.392789 8 C s
43 -3.126712 2 C s 184 -2.941496 7 C s
126 -2.815689 5 C s 271 2.481821 10 C s
122 2.275656 5 C s 170 -2.010873 6 C dxy
Vector 304 Occ=0.000000D+00 E= 4.093898D+00
MO Center= 1.6D-01, -2.9D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.167855 6 C s 43 2.995085 2 C s
322 -2.701667 14 H s 151 2.501269 6 C s
170 -2.494571 6 C dxy 271 2.286165 10 C s
141 -2.234182 5 C dxy 332 -1.981736 15 H s
172 1.915764 6 C dyy 130 -1.862370 5 C s
Vector 305 Occ=0.000000D+00 E= 4.111941D+00
MO Center= 3.4D-01, -5.8D-02, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.225134 6 C s 126 -9.235397 5 C s
184 -7.301173 7 C s 213 7.032213 8 C s
242 -5.324555 9 C s 227 -3.959163 8 C dxx
342 3.821750 16 H s 68 3.603918 3 C s
209 -3.611912 8 C s 151 -3.541174 6 C s
Vector 306 Occ=0.000000D+00 E= 4.126489D+00
MO Center= 2.1D-01, -2.1D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.358617 8 C s 184 -7.968243 7 C s
242 -7.903883 9 C s 126 -6.787075 5 C s
155 6.507737 6 C s 271 5.081082 10 C s
140 -3.198996 5 C dxx 214 -3.068663 8 C px
186 2.930027 7 C py 238 2.905953 9 C s
Vector 307 Occ=0.000000D+00 E= 4.148543D+00
MO Center= 1.2D+00, 3.0D-01, -6.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.143434 10 C s 242 -8.282571 9 C s
126 -6.804278 5 C s 352 -3.980120 17 H s
213 3.861626 8 C s 362 3.868318 18 H s
238 3.608869 9 C s 288 -3.592284 10 C dyy
273 3.354730 10 C py 141 3.006799 5 C dxy
Vector 308 Occ=0.000000D+00 E= 4.157569D+00
MO Center= 2.9D-01, -1.7D-01, 3.5D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.358440 7 C s 213 -5.220734 8 C s
155 -4.768719 6 C s 242 4.784562 9 C s
271 -4.614229 10 C s 209 3.183569 8 C s
180 -2.704535 7 C s 43 -2.599353 2 C s
230 2.387933 8 C dyy 238 -2.382209 9 C s
Vector 309 Occ=0.000000D+00 E= 4.185873D+00
MO Center= -1.3D+00, -1.1D+00, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.290728 8 C s 184 -2.131035 7 C s
40 1.975626 2 C px 140 -1.840236 5 C dxx
68 -1.710005 3 C s 43 1.620286 2 C s
217 -1.494277 8 C s 242 -1.475217 9 C s
74 1.421281 3 C py 288 1.386603 10 C dyy
Vector 310 Occ=0.000000D+00 E= 4.208330D+00
MO Center= 1.1D+00, 5.4D-01, -7.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.031754 7 C s 271 -8.403372 10 C s
242 6.917428 9 C s 155 -6.329709 6 C s
217 6.217502 8 C s 213 -5.346153 8 C s
180 -4.207344 7 C s 267 3.698104 10 C s
151 3.668577 6 C s 131 3.593687 5 C px
Vector 311 Occ=0.000000D+00 E= 4.220769D+00
MO Center= -3.8D-01, -4.4D-01, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.498043 8 C s 217 -2.836558 8 C s
257 2.484726 9 C dxy 130 -2.393311 5 C s
242 -2.295567 9 C s 97 2.265518 4 O s
159 2.095631 6 C s 69 1.992594 3 C px
141 -1.920029 5 C dxy 155 -1.887812 6 C s
Vector 312 Occ=0.000000D+00 E= 4.240314D+00
MO Center= 6.8D-01, -2.3D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.945962 9 C s 130 5.119860 5 C s
246 -4.178686 9 C s 72 4.049455 3 C s
131 3.449191 5 C px 155 -3.110094 6 C s
126 -2.984349 5 C s 185 -2.765518 7 C px
188 -2.693239 7 C s 215 2.428205 8 C py
Vector 313 Occ=0.000000D+00 E= 4.246105D+00
MO Center= -8.3D-01, -8.7D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.041596 8 C s 217 -3.457379 8 C s
72 3.285225 3 C s 39 -3.219007 2 C s
140 3.050299 5 C dxx 184 -2.677618 7 C s
69 -2.626577 3 C px 151 -2.518140 6 C s
271 2.203819 10 C s 155 2.158931 6 C s
Vector 314 Occ=0.000000D+00 E= 4.258667D+00
MO Center= 3.0D-01, 1.8D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.383465 8 C s 215 2.923039 8 C py
244 2.605564 9 C py 188 2.544080 7 C s
140 -2.357710 5 C dxx 243 2.281080 9 C px
184 -2.070827 7 C s 267 2.029549 10 C s
272 2.026260 10 C px 275 -1.970878 10 C s
Vector 315 Occ=0.000000D+00 E= 4.320262D+00
MO Center= 3.6D-01, 1.2D-01, 9.7D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.908909 5 C s 128 -3.802122 5 C py
185 -3.644646 7 C px 215 3.564144 8 C py
246 -3.506021 9 C s 272 3.137111 10 C px
43 -3.094277 2 C s 141 3.088472 5 C dxy
156 -3.065542 6 C px 243 2.934096 9 C px
Vector 316 Occ=0.000000D+00 E= 4.365215D+00
MO Center= 1.5D+00, 8.0D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.448529 5 C py 215 -5.182693 8 C py
185 4.892423 7 C px 188 -4.545984 7 C s
272 -4.357992 10 C px 342 4.162264 16 H s
244 -4.078655 9 C py 157 3.941220 6 C py
332 -3.735877 15 H s 209 -3.651758 8 C s
Vector 317 Occ=0.000000D+00 E= 4.431656D+00
MO Center= 7.6D-01, -5.8D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.301132 5 C py 272 -5.832863 10 C px
157 4.188299 6 C py 243 -4.166106 9 C px
185 4.007495 7 C px 242 3.977277 9 C s
215 -3.716127 8 C py 156 3.601035 6 C px
332 3.409608 15 H s 201 -2.988972 7 C dyy
Vector 318 Occ=0.000000D+00 E= 4.480740D+00
MO Center= 1.5D+00, 1.8D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.392771 17 H s 362 -7.048497 18 H s
170 6.588806 6 C dxy 288 5.899627 10 C dyy
257 5.299591 9 C dxy 184 4.960554 7 C s
155 -4.663027 6 C s 322 4.644671 14 H s
332 -3.945846 15 H s 259 -3.783884 9 C dyy
Vector 319 Occ=0.000000D+00 E= 4.528463D+00
MO Center= 4.4D-01, 3.1D-01, 8.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.958046 14 H s 213 4.841154 8 C s
126 -4.703666 5 C s 180 4.476485 7 C s
68 4.437828 3 C s 151 -4.388537 6 C s
122 4.152173 5 C s 230 -4.133611 8 C dyy
169 -4.085856 6 C dxx 143 3.996778 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.589233D+00
MO Center= 3.8D-01, -1.6D-01, 3.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.410497 10 C s 126 7.837077 5 C s
155 -6.735461 6 C s 143 -5.569940 5 C dyy
342 -5.477767 16 H s 242 5.437073 9 C s
170 5.050366 6 C dxy 227 4.663608 8 C dxx
43 4.628201 2 C s 184 4.598223 7 C s
Vector 321 Occ=0.000000D+00 E= 4.690070D+00
MO Center= 1.4D+00, 8.1D-01, -8.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.885597 18 H s 184 2.844866 7 C s
271 -2.352126 10 C s 246 -2.085309 9 C s
288 -1.980462 10 C dyy 277 1.634208 10 C py
131 1.552166 5 C px 213 1.537064 8 C s
286 -1.508557 10 C dxy 332 -1.512288 15 H s
Vector 322 Occ=0.000000D+00 E= 4.703445D+00
MO Center= 1.9D+00, -8.0D-02, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.372054 5 C s 242 2.839172 9 C s
131 2.682074 5 C px 170 2.629988 6 C dxy
155 -2.418266 6 C s 322 2.261413 14 H s
213 1.969901 8 C s 72 1.846393 3 C s
188 -1.827683 7 C s 217 1.716415 8 C s
Vector 323 Occ=0.000000D+00 E= 4.759524D+00
MO Center= 1.2D-01, -4.0D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.705909 2 C s 131 4.570074 5 C px
155 3.666023 6 C s 246 -3.435421 9 C s
159 -3.407526 6 C s 271 3.222159 10 C s
73 3.082240 3 C px 74 3.008465 3 C py
126 -2.883450 5 C s 170 -2.689491 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.956585D+00
MO Center= 2.0D-01, -7.0D-02, 8.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.703622 5 C s 43 -3.736841 2 C s
217 3.254728 8 C s 188 -2.953762 7 C s
72 2.716200 3 C s 131 2.447504 5 C px
123 -2.255487 5 C px 126 1.966764 5 C s
122 -1.861786 5 C s 73 -1.751307 3 C px
Vector 325 Occ=0.000000D+00 E= 5.066044D+00
MO Center= -1.7D+00, -1.6D+00, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.613229 9 C s 126 -1.182178 5 C s
38 1.174992 2 C pz 271 1.121812 10 C s
188 -1.107633 7 C s 43 0.970130 2 C s
302 0.948633 12 H s 219 0.923009 8 C py
74 0.887045 3 C py 128 0.869415 5 C py
Vector 326 Occ=0.000000D+00 E= 5.067962D+00
MO Center= -2.1D+00, 6.1D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -1.538945 4 O pz 130 -1.543849 5 C s
43 1.530063 2 C s 92 1.225906 4 O pz
126 1.149267 5 C s 100 1.081826 4 O pz
75 0.939693 3 C pz 246 0.871340 9 C s
72 -0.802374 3 C s 217 -0.735731 8 C s
Vector 327 Occ=0.000000D+00 E= 5.093540D+00
MO Center= 1.8D+00, 8.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.881838 10 C dxy 128 1.813156 5 C py
141 1.724288 5 C dxy 155 -1.615359 6 C s
217 -1.530267 8 C s 180 -1.456888 7 C s
182 1.427178 7 C py 272 -1.402670 10 C px
124 1.353918 5 C py 211 1.348985 8 C py
Vector 328 Occ=0.000000D+00 E= 5.104552D+00
MO Center= 1.9D+00, 9.2D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -1.931640 9 C dyy 248 1.864905 9 C py
217 -1.667013 8 C s 68 1.654019 3 C s
209 1.641221 8 C s 238 -1.605547 9 C s
362 -1.603539 18 H s 352 1.544829 17 H s
246 1.500218 9 C s 170 1.467029 6 C dxy
Vector 329 Occ=0.000000D+00 E= 5.130022D+00
MO Center= 2.2D-01, -4.0D-01, -1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.966310 2 C s 130 -2.811671 5 C s
74 2.677584 3 C py 332 1.999526 15 H s
201 -1.851225 7 C dyy 217 -1.845659 8 C s
277 1.853400 10 C py 73 1.747303 3 C px
190 -1.657099 7 C py 364 1.487681 18 H s
Vector 330 Occ=0.000000D+00 E= 5.148934D+00
MO Center= -1.9D+00, -1.2D+00, -1.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.018706 5 C s 271 -1.867058 10 C s
275 1.498353 10 C s 39 1.467822 2 C s
141 1.467030 5 C dxy 68 -1.452945 3 C s
246 1.455684 9 C s 217 -1.405956 8 C s
83 1.349574 3 C dxy 131 -1.297892 5 C px
Vector 331 Occ=0.000000D+00 E= 5.238420D+00
MO Center= 2.1D+00, 5.9D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.157531 8 C dxx 257 -4.860511 9 C dxy
201 4.742597 7 C dyy 342 4.241884 16 H s
170 3.879457 6 C dxy 352 -3.861945 17 H s
332 -3.837357 15 H s 68 3.578685 3 C s
288 -3.399595 10 C dyy 180 3.097445 7 C s
Vector 332 Occ=0.000000D+00 E= 5.296198D+00
MO Center= 1.3D+00, 6.6D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.693925 2 C s 181 -2.674896 7 C px
199 2.496750 7 C dxy 228 -2.474488 8 C dxy
211 2.394241 8 C py 246 -2.357576 9 C s
124 -2.342392 5 C py 152 -2.246871 6 C px
268 2.116353 10 C px 141 -2.097122 5 C dxy
Vector 333 Occ=0.000000D+00 E= 5.402504D+00
MO Center= -1.4D+00, 3.6D-01, 1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.675647 2 C s 141 4.755365 5 C dxy
74 3.215866 3 C py 73 3.041834 3 C px
130 -2.956778 5 C s 69 -2.496889 3 C px
83 2.485401 3 C dxy 127 -2.468890 5 C px
217 -2.341922 8 C s 288 2.129991 10 C dyy
Vector 334 Occ=0.000000D+00 E= 5.698990D+00
MO Center= -2.7D+00, -1.3D+00, 3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.635666 2 C s 70 1.956664 3 C py
127 1.866763 5 C px 69 1.726267 3 C px
82 1.544411 3 C dxx 217 -1.496966 8 C s
72 1.361330 3 C s 36 1.138812 2 C px
8 1.095465 1 O py 271 -1.085778 10 C s
Vector 335 Occ=0.000000D+00 E= 5.995771D+00
MO Center= -3.0D+00, -1.5D+00, -6.2D-03, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.787502 8 C s 72 1.720779 3 C s
292 -1.622986 11 H s 7 -1.478724 1 O px
8 1.180455 1 O py 25 -1.059877 1 O dxy
276 1.020022 10 C px 160 0.973346 6 C px
3 0.927552 1 O px 188 -0.861786 7 C s
Vector 336 Occ=0.000000D+00 E= 6.270596D+00
MO Center= -1.8D+00, 5.2D-01, 2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.721298 3 C dxy 143 2.397564 5 C dyy
65 2.329801 3 C px 155 2.129201 6 C s
66 -1.755268 3 C py 95 -1.747410 4 O py
94 1.634049 4 O px 170 -1.582373 6 C dxy
64 -1.564832 3 C s 257 1.498210 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.815320D+00
MO Center= -2.1D+00, 7.1D-01, 3.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.404224 4 O dxz 109 1.287378 4 O dyz
43 -1.080734 2 C s 39 -0.966767 2 C s
113 -0.751383 4 O dxz 115 -0.692168 4 O dyz
130 0.655273 5 C s 14 0.557370 1 O s
68 0.511496 3 C s 188 -0.459225 7 C s
Vector 338 Occ=0.000000D+00 E= 6.881472D+00
MO Center= -2.4D+00, 6.2D-02, 1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.843305 8 C s 83 -1.014311 3 C dxy
106 -0.973087 4 O dxy 39 -0.961346 2 C s
130 0.871173 5 C s 155 0.857532 6 C s
275 -0.841353 10 C s 110 0.742183 4 O dzz
160 -0.694788 6 C px 248 -0.674230 9 C py
Vector 339 Occ=0.000000D+00 E= 6.969460D+00
MO Center= -2.8D+00, -9.5D-01, 8.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.116736 3 C dxy 217 -1.059330 8 C s
43 0.954357 2 C s 130 -0.877267 5 C s
141 0.833341 5 C dxy 39 0.814593 2 C s
22 -0.809428 1 O dyz 69 -0.708431 3 C px
21 0.677236 1 O dyy 126 0.668445 5 C s
Vector 340 Occ=0.000000D+00 E= 7.033731D+00
MO Center= -2.4D+00, -3.1D-02, 1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.202459 4 O dyz 107 -1.045945 4 O dxz
115 -0.871245 4 O dyz 126 0.782275 5 C s
20 -0.770754 1 O dxz 69 -0.767480 3 C px
113 0.766078 4 O dxz 127 -0.707689 5 C px
246 0.642180 9 C s 26 0.539031 1 O dxz
Vector 341 Occ=0.000000D+00 E= 7.055813D+00
MO Center= -2.8D+00, -9.3D-01, 1.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -1.172013 5 C px 19 1.092846 1 O dxy
69 -1.023923 3 C px 130 -0.931732 5 C s
246 0.891195 9 C s 43 0.875283 2 C s
20 -0.863920 1 O dxz 109 -0.844466 4 O dyz
25 -0.788291 1 O dxy 126 0.791340 5 C s
Vector 342 Occ=0.000000D+00 E= 7.126107D+00
MO Center= -3.0D+00, -1.5D+00, -8.5D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.024458 1 O s 22 -1.460057 1 O dyz
39 1.269284 2 C s 68 -1.234548 3 C s
292 -1.134871 11 H s 28 1.084223 1 O dyz
20 -1.001363 1 O dxz 12 0.937970 1 O py
13 0.803866 1 O pz 26 0.798503 1 O dxz
Vector 343 Occ=0.000000D+00 E= 7.270539D+00
MO Center= -2.9D+00, -1.3D+00, -4.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.805601 1 O s 97 2.420990 4 O s
70 -1.919794 3 C py 39 -1.882113 2 C s
271 1.673589 10 C s 130 1.490059 5 C s
128 1.394400 5 C py 188 -1.331476 7 C s
68 1.236116 3 C s 131 1.186833 5 C px
Vector 344 Occ=0.000000D+00 E= 7.306058D+00
MO Center= -2.2D+00, 5.3D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.451102 4 O s 271 2.845832 10 C s
39 -2.798407 2 C s 70 -2.480796 3 C py
85 -2.465427 3 C dyy 98 2.011632 4 O px
128 1.924180 5 C py 35 1.654939 2 C s
10 -1.486307 1 O s 127 -1.406526 5 C px
Vector 345 Occ=0.000000D+00 E= 7.347869D+00
MO Center= -2.1D+00, 5.6D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.487196 4 O s 82 -2.895636 3 C dxx
43 -2.655742 2 C s 126 -2.446729 5 C s
141 2.201933 5 C dxy 99 -2.173101 4 O py
74 -1.983048 3 C py 170 1.642742 6 C dxy
130 1.553381 5 C s 70 -1.427875 3 C py
Vector 346 Occ=0.000000D+00 E= 7.491857D+00
MO Center= -3.1D+00, -1.7D+00, -1.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.946929 11 H s 11 1.717360 1 O px
72 1.426559 3 C s 246 -1.316413 9 C s
130 1.226774 5 C s 19 -1.154761 1 O dxy
25 1.152730 1 O dxy 26 1.129053 1 O dxz
20 -1.075544 1 O dxz 39 -1.069058 2 C s
Vector 347 Occ=0.000000D+00 E= 8.557304D+00
MO Center= 1.7D+00, 5.6D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.348066 8 C s 238 3.049895 9 C s
151 2.988318 6 C s 180 2.997592 7 C s
267 2.961070 10 C s 122 2.340983 5 C s
213 2.299090 8 C s 126 2.103328 5 C s
155 1.843228 6 C s 184 1.833833 7 C s
Vector 348 Occ=0.000000D+00 E= 8.691328D+00
MO Center= 1.5D+00, 5.2D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.632764 7 C s 267 -3.553661 10 C s
151 3.453010 6 C s 238 -3.465353 9 C s
184 2.754287 7 C s 242 -2.632555 9 C s
271 -2.458297 10 C s 155 2.363654 6 C s
284 1.639381 10 C dzz 195 -1.629272 7 C dyy
Vector 349 Occ=0.000000D+00 E= 8.703549D+00
MO Center= 1.3D+00, 4.6D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.449930 5 C s 209 -3.755807 8 C s
126 3.309304 5 C s 213 -3.112305 8 C s
217 -2.375851 8 C s 151 2.290363 6 C s
267 2.242745 10 C s 139 -2.039241 5 C dzz
134 -2.007826 5 C dxx 137 -1.998774 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.815739D+00
MO Center= -1.6D+00, -1.5D+00, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.759456 2 C s 35 5.591944 2 C s
47 -3.098255 2 C dxx 52 -3.110246 2 C dzz
50 -3.075153 2 C dyy 53 -2.949875 2 C dxx
58 -2.920333 2 C dzz 56 -2.845590 2 C dyy
43 2.658994 2 C s 217 2.562068 8 C s
Vector 351 Occ=0.000000D+00 E= 8.851992D+00
MO Center= -1.1D+00, -1.3D-01, 1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.142927 3 C s 64 5.940331 3 C s
79 -2.946250 3 C dyy 76 -2.914939 3 C dxx
81 -2.914419 3 C dzz 85 -2.528632 3 C dyy
87 -2.420079 3 C dzz 82 -2.370738 3 C dxx
72 -1.835524 3 C s 43 1.792289 2 C s
Vector 352 Occ=0.000000D+00 E= 8.942302D+00
MO Center= 1.6D+00, 4.3D-01, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.357004 8 C s 242 6.256883 9 C s
155 5.266407 6 C s 246 -5.197647 9 C s
213 -4.544476 8 C s 130 4.263845 5 C s
275 -4.126604 10 C s 126 -3.982449 5 C s
238 3.153196 9 C s 131 3.039290 5 C px
Vector 353 Occ=0.000000D+00 E= 8.945582D+00
MO Center= 1.4D+00, 6.0D-01, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.354355 8 C s 184 6.056312 7 C s
188 -5.688690 7 C s 130 5.312543 5 C s
271 5.209797 10 C s 213 -4.365176 8 C s
126 -4.184997 5 C s 159 -3.955693 6 C s
68 3.315534 3 C s 190 3.205265 7 C py
Vector 354 Occ=0.000000D+00 E= 9.057025D+00
MO Center= 1.3D+00, 5.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.182709 5 C s 155 -6.861173 6 C s
271 -6.459030 10 C s 184 6.261915 7 C s
242 6.026181 9 C s 213 -5.638686 8 C s
68 -2.524744 3 C s 151 -2.416786 6 C s
180 2.321236 7 C s 267 -2.326462 10 C s
Vector 355 Occ=0.000000D+00 E= 1.777150D+01
MO Center= -2.9D+00, -1.3D+00, -6.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.136792 1 O s 10 5.709627 1 O s
14 -3.118918 1 O s 43 3.126800 2 C s
18 -3.058358 1 O dxx 21 -3.057586 1 O dyy
23 -3.067148 1 O dzz 97 -2.919362 4 O s
93 -2.902680 4 O s 24 -2.529558 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.782842D+01
MO Center= -2.2D+00, 4.2D-01, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.970395 4 O s 97 6.883401 4 O s
43 3.733191 2 C s 105 -3.069436 4 O dxx
108 -3.064483 4 O dyy 110 -3.062086 4 O dzz
6 3.004511 1 O s 116 -2.633263 4 O dzz
111 -2.580133 4 O dxx 114 -2.584238 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.450262D+01
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.760253 7 C s 151 2.670550 6 C s
242 2.681728 9 C s 238 2.654424 9 C s
180 2.631674 7 C s 209 2.606966 8 C s
267 2.450276 10 C s 155 2.243681 6 C s
39 2.208347 2 C s 234 -2.056703 9 C s
Vector 358 Occ=0.000000D+00 E= 3.554086D+01
MO Center= -2.3D-01, -5.7D-01, 9.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.640994 2 C s 213 -4.491068 8 C s
217 4.416089 8 C s 68 4.386581 3 C s
35 4.073199 2 C s 43 3.745334 2 C s
159 -3.329837 6 C s 31 -3.203267 2 C s
209 -3.090990 8 C s 64 2.786271 3 C s
Vector 359 Occ=0.000000D+00 E= 3.568511D+01
MO Center= -1.8D-01, -1.9D-01, 9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.831851 2 C s 68 -5.677328 3 C s
155 -3.983740 6 C s 217 -3.491327 8 C s
213 3.357979 8 C s 31 -2.559087 2 C s
35 2.568179 2 C s 64 -2.565242 3 C s
209 2.416239 8 C s 60 2.394726 3 C s
Vector 360 Occ=0.000000D+00 E= 3.581271D+01
MO Center= 2.2D+00, 5.1D-01, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.766706 9 C s 184 -5.724904 7 C s
238 4.107451 9 C s 180 -3.715569 7 C s
246 -3.633560 9 C s 234 -3.366648 9 C s
176 2.946959 7 C s 256 -2.696589 9 C dxx
155 2.641511 6 C s 248 -2.467572 9 C py
Vector 361 Occ=0.000000D+00 E= 3.591560D+01
MO Center= 9.2D-01, 3.8D-02, -6.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.347546 8 C s 271 6.082168 10 C s
188 -4.998266 7 C s 184 4.675226 7 C s
43 -4.181640 2 C s 130 4.161063 5 C s
267 3.741249 10 C s 155 -3.682352 6 C s
213 -3.356812 8 C s 263 -3.164833 10 C s
Vector 362 Occ=0.000000D+00 E= 3.600664D+01
MO Center= 4.5D-01, 5.8D-01, 1.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.264004 8 C s 130 6.986023 5 C s
213 -5.285831 8 C s 246 -4.645756 9 C s
126 -4.443133 5 C s 159 -4.376063 6 C s
275 -4.366055 10 C s 72 3.805284 3 C s
155 3.684240 6 C s 242 3.679853 9 C s
Vector 363 Occ=0.000000D+00 E= 3.617954D+01
MO Center= 4.7D-01, 2.1D-01, -7.0D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.011428 5 C s 217 -5.275949 8 C s
122 4.300130 5 C s 68 -3.723975 3 C s
118 -3.198077 5 C s 143 -2.766237 5 C dyy
267 2.585083 10 C s 130 -2.570861 5 C s
151 2.495552 6 C s 159 2.288596 6 C s
Vector 364 Occ=0.000000D+00 E= 3.664653D+01
MO Center= 1.2D+00, 4.0D-01, -8.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.263044 5 C s 155 -4.999933 6 C s
271 -4.634918 10 C s 68 -3.890462 3 C s
184 3.808856 7 C s 242 3.677522 9 C s
267 -3.681505 10 C s 180 3.531743 7 C s
238 3.293409 9 C s 151 -3.264315 6 C s
Vector 365 Occ=0.000000D+00 E= 6.740422D+01
MO Center= -3.0D+00, -1.5D+00, -9.8D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.983471 1 O s 6 5.167820 1 O s
2 -4.205845 1 O s 43 3.909952 2 C s
14 -3.569209 1 O s 1 2.620838 1 O s
24 -2.430586 1 O dxx 27 -2.403896 1 O dyy
29 -2.386422 1 O dzz 18 -2.280059 1 O dxx
Vector 366 Occ=0.000000D+00 E= 6.748951D+01
MO Center= -2.2D+00, 6.1D-01, 2.9D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.303994 4 O s 93 4.985668 4 O s
89 -4.213402 4 O s 43 3.704052 2 C s
88 2.622235 4 O s 116 -2.527296 4 O dzz
111 -2.491543 4 O dxx 114 -2.491044 4 O dyy
105 -2.297775 4 O dxx 108 -2.296167 4 O dyy
center of mass
--------------
x = -0.04799546 y = 0.01832523 z = -0.00135065
moments of inertia (a.u.)
------------------
753.759300731431 -586.028481893603 155.152703300902
-586.028481893603 2051.865376181477 4.876988371776
155.152703300902 4.876988371776 2745.733511175456
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.419073 0.596645 0.596645 0.225783
1 0 1 0 -0.114165 0.200888 0.200888 -0.515941
1 0 0 1 0.254239 -0.013736 -0.013736 0.281711
2 2 0 0 -44.474815 -570.781411 -570.781411 1097.088007
2 1 1 0 -0.524398 -159.071471 -159.071471 317.618543
2 1 0 1 -2.800083 42.992042 42.992042 -88.784167
2 0 2 0 -42.192454 -228.016190 -228.016190 413.839927
2 0 1 1 -1.111277 1.985829 1.985829 -5.082935
2 0 0 2 -45.230555 -32.270131 -32.270131 19.309707
Line search:
step= 1.00 grad=-3.4D-04 hess= 7.2D-05 energy= -460.260612 mode=downhill
new step= 2.39 predicted energy= -460.260750
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 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.09617145 -1.68066485 -0.10130040
2 C 6.0000 -1.75701617 -1.56479099 0.29129182
3 C 6.0000 -1.24896840 -0.11805473 0.19271816
4 O 8.0000 -2.06837508 0.77201233 0.31178004
5 C 6.0000 0.19766058 0.18499433 0.02129554
6 C 6.0000 0.60085119 1.52825974 0.04534802
7 C 6.0000 1.93596182 1.86280351 -0.10892252
8 C 6.0000 2.88907761 0.85982088 -0.28530846
9 C 6.0000 2.50120360 -0.47570412 -0.30674461
10 C 6.0000 1.16145531 -0.81358921 -0.15626209
11 H 1.0000 -3.57708358 -0.93991875 0.29292614
12 H 1.0000 -1.18712398 -2.26574191 -0.31374360
13 H 1.0000 -1.59586533 -1.85297897 1.34364363
14 H 1.0000 -0.16636580 2.27804384 0.18515842
15 H 1.0000 2.24012492 2.90110385 -0.09190464
16 H 1.0000 3.93205944 1.12121994 -0.40552313
17 H 1.0000 3.24032862 -1.25349018 -0.44447394
18 H 1.0000 0.86384421 -1.85162470 -0.17756586
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 483.0153835234
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2171284897 -0.6617264346 0.4400212249
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.99761E-07
Largest S eigenvalue : 5.93168E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.00D-07 2.16D-06 3.03D-06 5.93D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 2140.6
Time prior to 1st pass: 2140.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2603009829 -9.43D+02 2.72D-04 2.98D-03 2174.3
d= 0,ls=0.0,diis 2 -460.2607388194 -4.38D-04 3.65D-05 6.21D-05 2208.4
d= 0,ls=0.0,diis 3 -460.2607363214 2.50D-06 1.83D-05 9.55D-05 2241.6
d= 0,ls=0.0,diis 4 -460.2607458867 -9.57D-06 6.90D-06 8.98D-06 2274.9
d= 0,ls=0.0,diis 5 -460.2607465519 -6.65D-07 2.01D-06 1.80D-06 2308.4
Total DFT energy = -460.260746551898
One electron energy = -1581.577807691418
Coulomb energy = 701.935948966321
Exchange-Corr. energy = -63.634271350246
Nuclear repulsion energy = 483.015383523444
Numeric. integr. density = 71.999957565731
Total iterative time = 167.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913652D+01
MO Center= -3.1D+00, -1.7D+00, -1.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552705 1 O s 2 0.463316 1 O s
10 0.034381 1 O s 43 0.026409 2 C s
Vector 2 Occ=2.000000D+00 E=-1.913205D+01
MO Center= -2.1D+00, 7.7D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552673 4 O s 89 0.463331 4 O s
97 0.041998 4 O s
Vector 3 Occ=2.000000D+00 E=-1.027669D+01
MO Center= -1.2D+00, -1.2D-01, 1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565229 3 C s 60 0.452992 3 C s
68 0.059980 3 C s 64 0.034086 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023776D+01
MO Center= -1.8D+00, -1.6D+00, 2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565291 2 C s 31 0.452969 2 C s
39 0.068373 2 C s 43 0.037694 2 C s
35 0.030226 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020603D+01
MO Center= 3.1D-01, 6.7D-02, 1.0D-05, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.529944 5 C s 118 0.424357 5 C s
262 0.195444 10 C s 263 0.156575 10 C s
126 0.049750 5 C s 217 -0.034532 8 C s
122 0.033526 5 C s 130 -0.032625 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020518D+01
MO Center= 1.0D+00, -6.9D-01, -1.4D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.529508 10 C s 263 0.424101 10 C s
117 -0.195540 5 C s 118 -0.156557 5 C s
271 0.038284 10 C s 267 0.037790 10 C s
217 0.035647 8 C s 188 -0.029403 7 C s
130 0.029018 5 C s 233 0.027990 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020295D+01
MO Center= 2.9D+00, 8.5D-01, -2.8D-01, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562221 8 C s 205 0.450463 8 C s
213 0.052776 8 C s 217 -0.050670 8 C s
233 0.047494 9 C s 234 0.038149 9 C s
209 0.037309 8 C s 130 -0.033174 5 C s
175 0.031836 7 C s 176 0.025603 7 C s
Vector 8 Occ=2.000000D+00 E=-1.019948D+01
MO Center= 2.5D+00, -4.7D-01, -3.1D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562278 9 C s 234 0.450472 9 C s
242 0.050780 9 C s 204 -0.047154 8 C s
205 -0.037697 8 C s 238 0.037025 9 C s
217 0.032349 8 C s 262 -0.028890 10 C s
Vector 9 Occ=2.000000D+00 E=-1.019824D+01
MO Center= 1.2D+00, 1.7D+00, -2.9D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.408173 6 C s 175 0.389637 7 C s
147 0.327038 6 C s 176 0.312242 7 C s
184 0.035623 7 C s 217 0.032459 8 C s
155 0.029372 6 C s 151 0.029056 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019763D+01
MO Center= 1.3D+00, 1.7D+00, -3.6D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.407951 7 C s 146 0.390374 6 C s
176 -0.326758 7 C s 147 0.312614 6 C s
184 -0.037953 7 C s 155 0.034337 6 C s
246 -0.032105 9 C s 180 -0.028232 7 C s
151 0.027168 6 C s 188 0.026679 7 C s
Vector 11 Occ=2.000000D+00 E=-1.068867D+00
MO Center= -2.0D+00, 9.7D-02, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.420876 4 O s 97 0.293050 4 O s
6 0.205793 1 O s 64 0.206002 3 C s
89 -0.145015 4 O s 10 0.130546 1 O s
35 0.103113 2 C s 88 -0.094166 4 O s
60 -0.090001 3 C s 68 0.079938 3 C s
Vector 12 Occ=2.000000D+00 E=-1.030076D+00
MO Center= -2.7D+00, -1.1D+00, 7.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.470227 1 O s 10 0.295165 1 O s
93 -0.222855 4 O s 2 -0.157695 1 O s
97 -0.155758 4 O s 35 0.122458 2 C s
1 -0.102247 1 O s 291 0.080826 11 H s
64 -0.076811 3 C s 89 0.076114 4 O s
Vector 13 Occ=2.000000D+00 E=-8.831946D-01
MO Center= 1.4D+00, 4.5D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.220050 10 C s 122 0.218048 5 C s
151 0.204842 6 C s 209 0.203094 8 C s
238 0.200302 9 C s 180 0.193662 7 C s
118 -0.082631 5 C s 126 0.080891 5 C s
263 -0.079917 10 C s 234 -0.075399 9 C s
Vector 14 Occ=2.000000D+00 E=-7.892764D-01
MO Center= 9.6D-01, 2.9D-01, -6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.264403 5 C s 209 -0.253130 8 C s
180 -0.187856 7 C s 64 0.156005 3 C s
267 0.144956 10 C s 238 -0.119482 9 C s
93 -0.112538 4 O s 35 0.108316 2 C s
97 -0.103439 4 O s 118 -0.099091 5 C s
Vector 15 Occ=2.000000D+00 E=-7.722929D-01
MO Center= 1.5D+00, 5.0D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278502 6 C s 238 -0.273085 9 C s
267 -0.222347 10 C s 180 0.219117 7 C s
242 -0.104459 9 C s 147 -0.103037 6 C s
234 0.101648 9 C s 155 0.097242 6 C s
263 0.082178 10 C s 176 -0.081452 7 C s
Vector 16 Occ=2.000000D+00 E=-7.267648D-01
MO Center= -1.0D+00, -8.6D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.356336 2 C s 64 0.168710 3 C s
6 -0.153208 1 O s 209 0.139370 8 C s
31 -0.123915 2 C s 10 -0.111204 1 O s
43 -0.110253 2 C s 267 -0.108735 10 C s
39 0.105231 2 C s 66 -0.101840 3 C py
Vector 17 Occ=2.000000D+00 E=-6.476377D-01
MO Center= 7.6D-01, 1.8D-01, -5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.230025 8 C s 122 0.181518 5 C s
267 -0.169311 10 C s 64 0.161208 3 C s
35 -0.140949 2 C s 180 -0.129536 7 C s
43 0.111265 2 C s 65 0.104600 3 C px
151 -0.103419 6 C s 123 -0.093817 5 C px
Vector 18 Occ=2.000000D+00 E=-6.285358D-01
MO Center= 1.3D+00, 4.0D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.222858 9 C s 151 0.219591 6 C s
180 -0.187176 7 C s 267 -0.184923 10 C s
124 0.133565 5 C py 211 -0.127561 8 C py
120 0.094822 5 C py 207 -0.091533 8 C py
268 0.088377 10 C px 181 -0.084978 7 C px
Vector 19 Occ=2.000000D+00 E=-5.765172D-01
MO Center= -3.6D-02, -1.4D-01, -1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.231552 3 C s 93 -0.133988 4 O s
97 -0.126295 4 O s 123 -0.123503 5 C px
7 -0.117671 1 O px 122 -0.109111 5 C s
238 0.109294 9 C s 37 0.105040 2 C py
153 0.101901 6 C py 209 -0.099289 8 C s
Vector 20 Occ=2.000000D+00 E=-5.489387D-01
MO Center= -2.5D-01, -2.6D-01, 4.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.199575 2 C s 37 -0.126708 2 C py
74 0.119523 3 C py 8 -0.109741 1 O py
73 0.099834 3 C px 66 0.097939 3 C py
269 -0.098058 10 C py 7 0.096507 1 O px
65 0.094270 3 C px 362 0.092906 18 H s
Vector 21 Occ=2.000000D+00 E=-5.151876D-01
MO Center= -4.2D-01, -2.3D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.153113 3 C s 97 -0.128980 4 O s
7 0.127096 1 O px 38 -0.116886 2 C pz
210 -0.117083 8 C px 93 -0.111410 4 O s
342 -0.101677 16 H s 180 0.100949 7 C s
43 -0.100360 2 C s 94 0.098222 4 O px
Vector 22 Occ=2.000000D+00 E=-4.900028D-01
MO Center= -4.4D-01, -4.4D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.235504 2 C s 130 -0.168816 5 C s
38 0.154161 2 C pz 312 0.136494 13 H s
73 0.125068 3 C px 74 0.118818 3 C py
268 0.109252 10 C px 34 0.106903 2 C pz
311 0.102940 13 H s 37 -0.101152 2 C py
Vector 23 Occ=2.000000D+00 E=-4.813572D-01
MO Center= 1.8D-01, 1.6D-01, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.175728 2 C s 97 0.141419 4 O s
93 0.136706 4 O s 95 0.133400 4 O py
211 -0.126455 8 C py 124 -0.121977 5 C py
65 0.121231 3 C px 152 0.111587 6 C px
74 0.108553 3 C py 239 0.101857 9 C px
Vector 24 Occ=2.000000D+00 E=-4.691530D-01
MO Center= 6.2D-01, -6.6D-02, -9.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156461 7 C py 122 0.144131 5 C s
269 0.127508 10 C py 36 -0.114402 2 C px
332 0.113620 15 H s 7 0.112185 1 O px
178 0.110802 7 C py 302 -0.104867 12 H s
210 0.104320 8 C px 209 -0.101082 8 C s
Vector 25 Occ=2.000000D+00 E=-4.548481D-01
MO Center= -1.7D-01, 6.7D-03, 1.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.145852 4 O px 240 0.136744 9 C py
153 0.132334 6 C py 97 -0.131063 4 O s
211 -0.120463 8 C py 124 -0.115657 5 C py
98 0.107609 4 O px 66 0.105906 3 C py
90 0.102294 4 O px 181 -0.101790 7 C px
Vector 26 Occ=2.000000D+00 E=-4.464376D-01
MO Center= 1.2D+00, 5.0D-01, -9.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.154615 9 C px 152 0.151412 6 C px
322 -0.133803 14 H s 352 0.128147 17 H s
153 -0.121599 6 C py 269 -0.118705 10 C py
182 -0.117648 7 C py 240 -0.109367 9 C py
235 0.108404 9 C px 148 0.105743 6 C px
Vector 27 Occ=2.000000D+00 E=-4.306049D-01
MO Center= -9.7D-01, -2.1D-01, 9.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.154025 1 O px 95 0.151629 4 O py
97 0.149701 4 O s 94 -0.136464 4 O px
217 0.130008 8 C s 36 -0.127375 2 C px
302 -0.125487 12 H s 65 0.120923 3 C px
11 0.114816 1 O px 91 0.108016 4 O py
Vector 28 Occ=2.000000D+00 E=-4.131011D-01
MO Center= -7.2D-01, -1.2D-01, 7.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.185358 4 O pz 100 0.157289 4 O pz
67 0.153034 3 C pz 125 0.138914 5 C pz
9 -0.135070 1 O pz 92 0.126201 4 O pz
13 -0.111323 1 O pz 63 0.102523 3 C pz
154 0.098811 6 C pz 71 0.098060 3 C pz
Vector 29 Occ=2.000000D+00 E=-3.857041D-01
MO Center= 1.2D+00, 3.5D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.128490 7 C px 210 -0.125307 8 C px
239 0.123929 9 C px 342 -0.116222 16 H s
152 -0.114520 6 C px 268 -0.105365 10 C px
8 0.104208 1 O py 341 -0.101006 16 H s
10 -0.091831 1 O s 177 0.091821 7 C px
Vector 30 Occ=2.000000D+00 E=-3.796024D-01
MO Center= 5.9D-01, 4.5D-01, -6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.181987 4 O pz 100 0.155141 4 O pz
241 -0.127022 9 C pz 92 0.123824 4 O pz
183 -0.122995 7 C pz 67 0.114322 3 C pz
212 -0.113021 8 C pz 152 -0.103552 6 C px
210 -0.102238 8 C px 270 -0.090988 10 C pz
Vector 31 Occ=2.000000D+00 E=-3.683736D-01
MO Center= 8.5D-01, 4.1D-01, -7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.137404 5 C py 211 -0.132859 8 C py
153 -0.126881 6 C py 182 0.124342 7 C py
322 -0.118524 14 H s 240 0.115712 9 C py
269 -0.108564 10 C py 352 -0.103005 17 H s
8 0.099597 1 O py 321 -0.099773 14 H s
Vector 32 Occ=2.000000D+00 E=-3.544340D-01
MO Center= -1.6D+00, -8.4D-01, -6.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.224182 1 O py 10 -0.180992 1 O s
12 0.179041 1 O py 72 -0.165122 3 C s
4 0.156277 1 O py 217 0.137330 8 C s
94 0.125450 4 O px 6 -0.120061 1 O s
96 0.117964 4 O pz 302 0.117755 12 H s
Vector 33 Occ=2.000000D+00 E=-3.022760D-01
MO Center= -2.4D+00, -1.0D+00, 1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.291383 1 O pz 13 0.262821 1 O pz
5 0.200676 1 O pz 8 -0.172997 1 O py
12 -0.166880 1 O py 94 -0.149488 4 O px
98 -0.142402 4 O px 95 -0.137635 4 O py
99 -0.129229 4 O py 4 -0.118993 1 O py
Vector 34 Occ=2.000000D+00 E=-2.813413D-01
MO Center= 1.3D+00, 5.2D-01, -9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.217571 7 C pz 270 -0.213766 10 C pz
274 -0.180814 10 C pz 187 0.179516 7 C pz
125 -0.154109 5 C pz 212 0.150071 8 C pz
179 0.143019 7 C pz 266 -0.141063 10 C pz
216 0.123145 8 C pz 129 -0.121346 5 C pz
Vector 35 Occ=2.000000D+00 E=-2.778703D-01
MO Center= 1.3D+00, 5.2D-01, -9.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.215907 6 C pz 241 -0.216422 9 C pz
245 -0.182090 9 C pz 158 0.175866 6 C pz
125 0.165277 5 C pz 212 -0.152028 8 C pz
237 -0.142567 9 C pz 150 0.141574 6 C pz
129 0.132648 5 C pz 216 -0.125759 8 C pz
Vector 36 Occ=2.000000D+00 E=-2.678587D-01
MO Center= -1.8D+00, -2.0D-01, 2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.297956 2 C s 95 0.215732 4 O py
99 0.209834 4 O py 130 -0.209565 5 C s
94 0.208429 4 O px 98 0.203335 4 O px
74 0.174712 3 C py 73 0.169811 3 C px
9 0.160424 1 O pz 13 0.153575 1 O pz
Vector 37 Occ=0.000000D+00 E=-7.997854D-02
MO Center= 1.2D-01, 3.1D-01, 5.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.292700 5 C pz 71 0.288495 3 C pz
216 0.237240 8 C pz 67 0.230500 3 C pz
100 -0.220245 4 O pz 162 -0.217152 6 C pz
96 -0.199520 4 O pz 220 0.195889 8 C pz
278 -0.184808 10 C pz 72 0.181510 3 C s
Vector 38 Occ=0.000000D+00 E=-3.494145D-02
MO Center= 1.5D+00, 4.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.486312 10 C pz 249 -0.436167 9 C pz
191 0.403056 7 C pz 162 -0.330564 6 C pz
274 0.314440 10 C pz 187 0.309530 7 C pz
245 -0.298422 9 C pz 158 -0.291968 6 C pz
43 0.224491 2 C s 183 0.210926 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.519896D-02
MO Center= 2.1D+00, -6.5D-01, -8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.471370 2 C s 131 4.347613 5 C px
217 3.718841 8 C s 130 3.369204 5 C s
72 2.229052 3 C s 159 -2.227514 6 C s
246 -2.004486 9 C s 354 -1.923178 17 H s
188 -1.442496 7 C s 247 1.315780 9 C px
Vector 40 Occ=0.000000D+00 E=-1.306051D-03
MO Center= 6.7D-01, -1.6D-01, 3.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.416753 2 C s 344 2.103467 16 H s
188 -1.684909 7 C s 218 -1.656184 8 C px
314 -1.462510 13 H s 334 1.353476 15 H s
277 -1.069117 10 C py 159 -0.937664 6 C s
364 -0.925806 18 H s 304 -0.802051 12 H s
Vector 41 Occ=0.000000D+00 E= 4.584392D-03
MO Center= 9.6D-01, 3.6D-01, 2.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.509971 9 C s 334 -2.467663 15 H s
188 2.396769 7 C s 354 2.191630 17 H s
217 1.908260 8 C s 247 -1.895537 9 C px
364 1.834925 18 H s 275 -1.770256 10 C s
190 1.595141 7 C py 219 -1.585198 8 C py
Vector 42 Occ=0.000000D+00 E= 1.432073D-02
MO Center= 1.5D+00, 5.2D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.049433 5 C s 246 -2.838170 9 C s
131 2.579843 5 C px 344 2.527740 16 H s
218 -2.248084 8 C px 334 -2.104261 15 H s
72 2.065740 3 C s 364 -1.919644 18 H s
277 -1.891878 10 C py 190 1.821187 7 C py
Vector 43 Occ=0.000000D+00 E= 2.007778D-02
MO Center= -1.1D+00, -2.2D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.024337 18 H s 246 2.655053 9 C s
130 -2.639876 5 C s 72 -2.555337 3 C s
277 2.379565 10 C py 131 -2.249188 5 C px
334 1.989817 15 H s 73 -1.715428 3 C px
188 1.630654 7 C s 344 -1.581844 16 H s
Vector 44 Occ=0.000000D+00 E= 2.432005D-02
MO Center= 1.8D-02, -1.0D+00, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.527737 2 C s 314 -3.514453 13 H s
304 3.202391 12 H s 130 -3.073983 5 C s
218 2.587757 8 C px 344 -2.532182 16 H s
217 -2.107066 8 C s 46 1.900982 2 C pz
73 1.782319 3 C px 74 1.684317 3 C py
Vector 45 Occ=0.000000D+00 E= 2.898530D-02
MO Center= 1.3D+00, -1.3D-01, -1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.195810 9 C s 130 -5.358274 5 C s
161 -4.787475 6 C py 131 -4.625702 5 C px
354 4.441185 17 H s 324 4.336501 14 H s
248 4.203759 9 C py 72 -3.948619 3 C s
344 -3.408555 16 H s 218 3.153424 8 C px
Vector 46 Occ=0.000000D+00 E= 4.196677D-02
MO Center= 7.1D-01, 3.1D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.069411 9 C s 72 -7.513150 3 C s
130 -7.320737 5 C s 131 -6.889920 5 C px
161 -5.262643 6 C py 159 3.560405 6 C s
188 3.466743 7 C s 43 -3.363357 2 C s
275 3.129623 10 C s 334 -3.090870 15 H s
Vector 47 Occ=0.000000D+00 E= 5.185433D-02
MO Center= 8.9D-01, 1.2D+00, -6.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.779020 5 C s 217 11.224077 8 C s
188 -9.186725 7 C s 159 -7.216050 6 C s
131 6.582439 5 C px 72 6.390936 3 C s
190 6.391763 7 C py 334 -5.484980 15 H s
246 -4.904891 9 C s 275 -4.830548 10 C s
Vector 48 Occ=0.000000D+00 E= 5.802267D-02
MO Center= 1.5D+00, 9.7D-02, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.912654 18 H s 130 -2.787730 5 C s
188 2.766685 7 C s 354 -2.780179 17 H s
277 2.730493 10 C py 43 2.433139 2 C s
72 -2.197625 3 C s 248 -2.165126 9 C py
314 -2.055113 13 H s 131 -1.653573 5 C px
Vector 49 Occ=0.000000D+00 E= 6.307713D-02
MO Center= 3.2D-01, -8.4D-01, -9.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.898639 2 C s 364 6.853447 18 H s
217 6.213573 8 C s 354 -5.078939 17 H s
275 -4.965824 10 C s 304 -4.629659 12 H s
248 -4.598887 9 C py 159 -3.759710 6 C s
131 3.527015 5 C px 277 3.504803 10 C py
Vector 50 Occ=0.000000D+00 E= 7.251541D-02
MO Center= -4.5D-01, -8.2D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.178398 2 C s 131 11.318685 5 C px
159 -6.493015 6 C s 74 5.663395 3 C py
246 -5.304510 9 C s 45 4.759260 2 C py
188 -4.686249 7 C s 217 4.414497 8 C s
73 3.795891 3 C px 130 3.544729 5 C s
Vector 51 Occ=0.000000D+00 E= 8.159784D-02
MO Center= 9.1D-01, 2.8D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.312725 2 C s 131 7.703054 5 C px
74 4.018726 3 C py 246 -3.773063 9 C s
72 3.278892 3 C s 73 2.792209 3 C px
45 2.592233 2 C py 188 -2.596971 7 C s
159 -2.562604 6 C s 364 -2.273180 18 H s
Vector 52 Occ=0.000000D+00 E= 9.708174D-02
MO Center= 7.3D-01, -1.1D-01, 4.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.688017 8 C s 131 14.158656 5 C px
43 13.282699 2 C s 159 -13.106490 6 C s
130 12.467040 5 C s 188 -9.359624 7 C s
275 -7.695443 10 C s 246 -7.419513 9 C s
73 7.243195 3 C px 72 6.251635 3 C s
Vector 53 Occ=0.000000D+00 E= 9.724557D-02
MO Center= 1.2D+00, -6.3D-01, 8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.556126 5 C px 43 8.443201 2 C s
72 7.485952 3 C s 364 -6.453781 18 H s
246 -6.292786 9 C s 130 4.854432 5 C s
217 -4.789724 8 C s 73 4.646172 3 C px
277 -4.367076 10 C py 74 4.067034 3 C py
Vector 54 Occ=0.000000D+00 E= 1.005493D-01
MO Center= -1.0D+00, -4.7D-01, 7.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.143920 8 C s 130 9.565388 5 C s
275 -8.632871 10 C s 248 -6.642590 9 C py
159 -5.995196 6 C s 218 -5.211770 8 C px
354 -4.298319 17 H s 276 -4.261081 10 C px
131 4.205519 5 C px 160 -4.024899 6 C px
Vector 55 Occ=0.000000D+00 E= 1.043588D-01
MO Center= 1.2D+00, 4.9D-01, -9.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.646388 6 C s 73 -6.658083 3 C px
43 -6.526642 2 C s 188 5.617253 7 C s
344 -5.364213 16 H s 218 4.664026 8 C px
45 -4.074900 2 C py 275 3.664939 10 C s
131 -2.954998 5 C px 246 2.875513 9 C s
Vector 56 Occ=0.000000D+00 E= 1.097144D-01
MO Center= 1.6D+00, 8.0D-01, -6.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.334158 15 H s 188 -5.425971 7 C s
190 -5.214824 7 C py 277 -5.227629 10 C py
218 -4.477572 8 C px 247 4.192836 9 C px
364 -4.072888 18 H s 72 3.874513 3 C s
344 3.373945 16 H s 130 3.126693 5 C s
Vector 57 Occ=0.000000D+00 E= 1.137197D-01
MO Center= 1.2D+00, 4.6D-02, -1.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.177939 5 C s 72 12.890409 3 C s
188 -10.604631 7 C s 246 -9.940873 9 C s
131 8.700284 5 C px 218 -8.343761 8 C px
159 -6.751574 6 C s 217 6.757209 8 C s
344 6.431360 16 H s 161 5.853485 6 C py
Vector 58 Occ=0.000000D+00 E= 1.151302D-01
MO Center= 2.0D+00, 1.8D-01, -2.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 8.447681 7 C py 354 7.950120 17 H s
130 7.300458 5 C s 334 -6.916476 15 H s
217 6.106647 8 C s 248 6.062960 9 C py
132 5.429106 5 C py 247 -5.096080 9 C px
74 -4.824033 3 C py 43 -4.533421 2 C s
Vector 59 Occ=0.000000D+00 E= 1.191549D-01
MO Center= 7.5D-01, -1.5D-01, -7.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.779450 7 C s 246 -10.647628 9 C s
219 -10.588490 8 C py 364 9.797232 18 H s
275 -8.496041 10 C s 277 8.526773 10 C py
248 -7.892480 9 C py 217 6.711248 8 C s
324 -5.828431 14 H s 73 -5.319347 3 C px
Vector 60 Occ=0.000000D+00 E= 1.250474D-01
MO Center= 1.4D+00, -2.1D-02, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.282242 9 C s 130 -13.198760 5 C s
217 -11.164328 8 C s 248 9.178064 9 C py
275 8.563118 10 C s 72 -8.295742 3 C s
131 -7.484919 5 C px 161 -7.073086 6 C py
219 6.675087 8 C py 43 5.620067 2 C s
Vector 61 Occ=0.000000D+00 E= 1.293017D-01
MO Center= 8.8D-01, -1.7D-02, 1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.731235 8 C s 130 17.967307 5 C s
188 -15.765427 7 C s 43 -14.377539 2 C s
218 -12.801314 8 C px 159 -11.495085 6 C s
190 10.905200 7 C py 275 -8.439898 10 C s
73 -7.537594 3 C px 364 -7.163673 18 H s
Vector 62 Occ=0.000000D+00 E= 1.311585D-01
MO Center= 4.7D-01, 1.7D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.469193 9 C s 217 -11.739724 8 C s
130 -11.609110 5 C s 43 9.927305 2 C s
275 9.174701 10 C s 219 8.091878 8 C py
248 7.437452 9 C py 72 -5.906778 3 C s
131 -5.021526 5 C px 188 -4.655735 7 C s
Vector 63 Occ=0.000000D+00 E= 1.362870D-01
MO Center= -1.1D-01, -1.1D+00, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.390302 9 C s 161 -7.798942 6 C py
304 -7.421958 12 H s 72 -6.772447 3 C s
248 5.697887 9 C py 190 5.429625 7 C py
189 -5.291268 7 C px 131 -4.957602 5 C px
314 4.929240 13 H s 73 -4.599747 3 C px
Vector 64 Occ=0.000000D+00 E= 1.413404D-01
MO Center= 1.3D-01, 4.1D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.472923 8 C s 159 -9.959130 6 C s
275 -9.266030 10 C s 188 -7.937581 7 C s
190 7.336471 7 C py 189 -7.215158 7 C px
72 -7.103688 3 C s 161 -6.991464 6 C py
246 6.755319 9 C s 130 5.878887 5 C s
Vector 65 Occ=0.000000D+00 E= 1.486842D-01
MO Center= 1.8D-01, 9.2D-01, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.339178 2 C s 217 -19.122020 8 C s
246 -15.616882 9 C s 74 12.972581 3 C py
161 12.221977 6 C py 131 12.086261 5 C px
73 11.901027 3 C px 190 -10.169778 7 C py
189 8.629780 7 C px 188 8.166934 7 C s
Vector 66 Occ=0.000000D+00 E= 1.526137D-01
MO Center= 2.6D-01, 2.7D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.762759 2 C s 74 8.448892 3 C py
246 -8.064260 9 C s 131 7.919599 5 C px
73 7.804071 3 C px 161 7.068966 6 C py
45 6.391837 2 C py 190 -5.721287 7 C py
304 5.642251 12 H s 159 -5.220377 6 C s
Vector 67 Occ=0.000000D+00 E= 1.593752D-01
MO Center= 3.4D-01, 3.7D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.499996 8 C s 275 -6.991245 10 C s
43 6.184979 2 C s 159 -5.706645 6 C s
246 -4.446113 9 C s 75 -4.276348 3 C pz
133 3.799805 5 C pz 248 -3.370198 9 C py
278 -3.289533 10 C pz 46 2.708934 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.639156D-01
MO Center= 1.5D-01, -4.2D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.514462 8 C s 188 -6.695084 7 C s
248 -5.640910 9 C py 277 5.390696 10 C py
159 -5.139116 6 C s 275 -5.139983 10 C s
219 4.881860 8 C py 131 4.458155 5 C px
44 4.290781 2 C px 130 4.293881 5 C s
Vector 69 Occ=0.000000D+00 E= 1.673926D-01
MO Center= -7.6D-02, -3.7D-01, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -23.632821 9 C s 43 22.618499 2 C s
217 21.975535 8 C s 275 -18.913890 10 C s
188 13.246665 7 C s 219 -12.893225 8 C py
159 -12.113979 6 C s 74 9.947043 3 C py
248 -9.644181 9 C py 73 8.118880 3 C px
Vector 70 Occ=0.000000D+00 E= 1.687165D-01
MO Center= 1.7D+00, 7.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.078420 8 C s 43 -13.666074 2 C s
189 -9.428986 7 C px 247 -9.199759 9 C px
188 -8.456772 7 C s 130 7.689110 5 C s
334 7.467204 15 H s 354 7.066228 17 H s
131 -6.991687 5 C px 364 -6.933349 18 H s
Vector 71 Occ=0.000000D+00 E= 1.764065D-01
MO Center= -8.0D-01, -4.5D-01, -7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.982869 2 C s 159 -12.756536 6 C s
131 11.609436 5 C px 74 9.626001 3 C py
217 9.510776 8 C s 188 -9.114754 7 C s
73 7.985504 3 C px 275 -5.262957 10 C s
246 -4.665107 9 C s 161 4.625174 6 C py
Vector 72 Occ=0.000000D+00 E= 1.851693D-01
MO Center= 4.3D-01, 4.3D-01, -7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 49.707906 7 C s 130 -37.641305 5 C s
43 28.983351 2 C s 72 -24.613741 3 C s
219 -16.581704 8 C py 74 15.069791 3 C py
246 -13.434824 9 C s 159 12.442914 6 C s
248 -12.503428 9 C py 247 -12.178819 9 C px
Vector 73 Occ=0.000000D+00 E= 1.868166D-01
MO Center= 5.3D-01, -1.3D+00, 1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -25.068238 9 C s 72 24.467923 3 C s
130 20.972922 5 C s 364 -17.936625 18 H s
131 16.627735 5 C px 217 -15.363367 8 C s
277 -15.173326 10 C py 276 13.884483 10 C px
132 12.398916 5 C py 189 12.384763 7 C px
Vector 74 Occ=0.000000D+00 E= 1.998377D-01
MO Center= 5.5D-01, -1.9D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -25.113793 9 C s 217 22.837764 8 C s
275 -20.011070 10 C s 219 -16.467235 8 C py
43 -15.027276 2 C s 130 14.056735 5 C s
248 -13.454659 9 C py 188 13.280516 7 C s
74 -9.553050 3 C py 247 -7.287222 9 C px
Vector 75 Occ=0.000000D+00 E= 2.094509D-01
MO Center= 3.2D-01, -1.3D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 50.411761 5 C s 246 -47.860604 9 C s
72 37.975871 3 C s 131 24.580183 5 C px
217 24.045596 8 C s 43 -20.205571 2 C s
161 18.422416 6 C py 275 -16.638585 10 C s
189 16.552617 7 C px 219 -16.245319 8 C py
Vector 76 Occ=0.000000D+00 E= 2.120829D-01
MO Center= 7.5D-01, 8.1D-02, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.455896 8 C s 246 -35.594091 9 C s
275 -34.743396 10 C s 130 27.469845 5 C s
159 -23.297864 6 C s 248 -17.353898 9 C py
131 17.094857 5 C px 219 -16.583609 8 C py
247 -8.876450 9 C px 218 -7.714822 8 C px
Vector 77 Occ=0.000000D+00 E= 2.186544D-01
MO Center= 2.3D-02, -5.0D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.812268 3 C s 246 -18.714833 9 C s
130 18.560314 5 C s 217 -14.264472 8 C s
131 13.334685 5 C px 189 11.924233 7 C px
161 9.615093 6 C py 159 8.073167 6 C s
43 -6.863158 2 C s 247 6.859801 9 C px
Vector 78 Occ=0.000000D+00 E= 2.217541D-01
MO Center= -8.1D-02, -1.9D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.096236 8 C s 159 -20.540682 6 C s
275 -18.121538 10 C s 130 16.446788 5 C s
131 16.260933 5 C px 188 -14.203855 7 C s
43 13.512778 2 C s 160 -10.312221 6 C px
190 9.629911 7 C py 218 -8.781907 8 C px
Vector 79 Occ=0.000000D+00 E= 2.260613D-01
MO Center= -2.1D-01, -2.5D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.339051 2 C s 188 -44.228257 7 C s
159 -43.206099 6 C s 131 42.228360 5 C px
74 28.124124 3 C py 217 24.500906 8 C s
73 21.994116 3 C px 219 17.663193 8 C py
130 17.468274 5 C s 247 14.678640 9 C px
Vector 80 Occ=0.000000D+00 E= 2.383166D-01
MO Center= -5.1D-01, 1.9D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.069146 9 C s 43 21.894902 2 C s
72 -21.516795 3 C s 130 -20.705494 5 C s
189 -16.597194 7 C px 217 16.290643 8 C s
74 15.215292 3 C py 159 -14.107661 6 C s
219 13.693730 8 C py 73 11.896635 3 C px
Vector 81 Occ=0.000000D+00 E= 2.601417D-01
MO Center= -8.3D-01, -4.8D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.953459 7 C s 130 -12.921350 5 C s
72 -10.863211 3 C s 132 -7.792799 5 C py
276 -7.455151 10 C px 248 -6.762394 9 C py
131 -6.584505 5 C px 219 -5.503749 8 C py
159 4.731040 6 C s 247 -4.460517 9 C px
Vector 82 Occ=0.000000D+00 E= 2.629099D-01
MO Center= 8.6D-01, -3.8D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 52.987110 7 C s 246 -38.186438 9 C s
219 -28.064605 8 C py 248 -19.407854 9 C py
159 19.093770 6 C s 189 17.574933 7 C px
277 17.157601 10 C py 130 -15.656509 5 C s
218 15.544096 8 C px 217 -13.910179 8 C s
Vector 83 Occ=0.000000D+00 E= 2.644447D-01
MO Center= 1.1D+00, 5.1D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.118976 8 C s 188 29.071066 7 C s
275 -22.906038 10 C s 219 -20.337635 8 C py
246 -19.298557 9 C s 247 -16.864010 9 C px
248 -15.309935 9 C py 72 -13.407017 3 C s
160 -11.230910 6 C px 190 10.421392 7 C py
Vector 84 Occ=0.000000D+00 E= 2.709785D-01
MO Center= 3.7D-01, -4.4D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 52.481148 8 C s 43 -33.260316 2 C s
246 20.341931 9 C s 188 -18.232174 7 C s
130 17.959065 5 C s 276 -17.068451 10 C px
275 -15.338390 10 C s 189 -15.210739 7 C px
73 -13.720157 3 C px 72 -13.052382 3 C s
Vector 85 Occ=0.000000D+00 E= 2.786734D-01
MO Center= 8.4D-01, 4.6D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.454992 3 C s 246 -33.999603 9 C s
130 27.781020 5 C s 161 23.663157 6 C py
217 -23.306946 8 C s 131 23.130139 5 C px
189 17.950854 7 C px 73 16.527308 3 C px
276 15.172008 10 C px 188 -15.024322 7 C s
Vector 86 Occ=0.000000D+00 E= 2.806693D-01
MO Center= -1.1D+00, 2.5D-02, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.846058 8 C s 43 -23.910531 2 C s
73 -16.426747 3 C px 74 -15.181652 3 C py
160 -15.002542 6 C px 188 14.672331 7 C s
72 -14.195927 3 C s 276 -14.141014 10 C px
247 -13.166311 9 C px 275 -12.379522 10 C s
Vector 87 Occ=0.000000D+00 E= 2.925118D-01
MO Center= 8.5D-01, 2.9D-01, 9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.464383 2 C s 188 -18.016511 7 C s
159 -17.632126 6 C s 247 14.053283 9 C px
73 13.398848 3 C px 72 12.930887 3 C s
131 11.343911 5 C px 74 10.570188 3 C py
218 -10.094484 8 C px 160 9.876876 6 C px
Vector 88 Occ=0.000000D+00 E= 3.015872D-01
MO Center= -1.2D+00, 4.3D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -20.585538 8 C s 43 19.777404 2 C s
246 -15.113028 9 C s 73 13.371546 3 C px
74 13.227751 3 C py 190 -13.242339 7 C py
72 12.780175 3 C s 161 12.146067 6 C py
131 11.766023 5 C px 276 8.833338 10 C px
Vector 89 Occ=0.000000D+00 E= 3.067263D-01
MO Center= -1.1D+00, -2.2D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.360350 8 C s 275 -16.656684 10 C s
248 -9.879259 9 C py 218 -9.125057 8 C px
219 -8.663529 8 C py 130 8.523488 5 C s
276 -8.452565 10 C px 246 -8.209123 9 C s
159 -8.140091 6 C s 73 -7.748864 3 C px
Vector 90 Occ=0.000000D+00 E= 3.122908D-01
MO Center= -1.5D+00, -6.2D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -25.960083 9 C s 43 25.169824 2 C s
131 21.452457 5 C px 74 20.823850 3 C py
72 19.210143 3 C s 217 -13.096533 8 C s
73 12.852847 3 C px 161 11.829032 6 C py
276 11.640474 10 C px 160 10.127402 6 C px
Vector 91 Occ=0.000000D+00 E= 3.170742D-01
MO Center= 4.5D-01, 1.3D-01, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.076921 2 C s 188 20.555626 7 C s
190 -16.309961 7 C py 246 -15.765030 9 C s
130 -14.817133 5 C s 248 -12.202438 9 C py
74 10.222960 3 C py 73 9.481717 3 C px
334 8.371099 15 H s 217 -8.109306 8 C s
Vector 92 Occ=0.000000D+00 E= 3.268062D-01
MO Center= -2.1D-02, 2.7D-01, -6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.288649 5 C s 246 -14.676307 9 C s
74 -14.270012 3 C py 72 14.022365 3 C s
217 12.447834 8 C s 43 -12.172221 2 C s
218 -10.789709 8 C px 219 -9.231720 8 C py
189 8.985790 7 C px 275 -8.693806 10 C s
Vector 93 Occ=0.000000D+00 E= 3.374893D-01
MO Center= 3.3D-01, 4.8D-01, 8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.598345 8 C s 248 -24.528114 9 C py
188 20.736879 7 C s 275 -20.278715 10 C s
276 -18.445179 10 C px 72 -17.146167 3 C s
132 -13.551474 5 C py 160 -13.464178 6 C px
277 12.068181 10 C py 74 11.265917 3 C py
Vector 94 Occ=0.000000D+00 E= 3.419286D-01
MO Center= 1.8D-01, 1.6D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.431622 8 C s 246 18.427612 9 C s
72 -16.585416 3 C s 159 -14.216825 6 C s
218 -14.028475 8 C px 161 -13.819427 6 C py
190 13.458133 7 C py 276 -11.882499 10 C px
189 -10.987374 7 C px 277 -10.718019 10 C py
Vector 95 Occ=0.000000D+00 E= 3.514101D-01
MO Center= 1.2D-01, 3.0D-02, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.895384 2 C s 74 22.622596 3 C py
130 -20.141513 5 C s 73 18.372662 3 C px
217 -17.837069 8 C s 161 11.068305 6 C py
132 -9.376730 5 C py 276 8.487081 10 C px
190 -7.449835 7 C py 159 -6.916742 6 C s
Vector 96 Occ=0.000000D+00 E= 3.606734D-01
MO Center= -6.1D-01, -3.3D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.097641 8 C s 72 -29.065553 3 C s
276 -18.947483 10 C px 160 -16.861841 6 C px
275 -15.448231 10 C s 246 15.124684 9 C s
73 -14.733434 3 C px 161 -14.138503 6 C py
190 12.261243 7 C py 74 -12.160030 3 C py
Vector 97 Occ=0.000000D+00 E= 3.743929D-01
MO Center= -4.4D-01, -4.1D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.968287 2 C s 74 8.442427 3 C py
159 -7.087681 6 C s 73 5.936308 3 C px
246 5.547173 9 C s 131 5.241654 5 C px
219 5.245135 8 C py 190 4.873366 7 C py
126 -4.491340 5 C s 188 -4.499601 7 C s
Vector 98 Occ=0.000000D+00 E= 3.859763D-01
MO Center= -1.4D+00, -2.7D-02, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.296003 8 C s 159 -15.022374 6 C s
130 12.915041 5 C s 275 -11.176203 10 C s
246 -11.061259 9 C s 14 10.744851 1 O s
131 10.606537 5 C px 73 10.454871 3 C px
364 -8.802479 18 H s 277 -8.623585 10 C py
Vector 99 Occ=0.000000D+00 E= 3.982074D-01
MO Center= -2.2D+00, -1.1D+00, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.484610 2 C s 74 18.264315 3 C py
73 15.402645 3 C px 131 14.348498 5 C px
130 -14.011413 5 C s 159 -13.041137 6 C s
14 -10.372955 1 O s 304 -7.719692 12 H s
364 6.885875 18 H s 45 6.206830 2 C py
Vector 100 Occ=0.000000D+00 E= 4.101790D-01
MO Center= 1.4D+00, 3.5D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.107330 5 C s 131 26.638421 5 C px
246 -26.541997 9 C s 72 20.305581 3 C s
217 18.672313 8 C s 161 14.617063 6 C py
159 -12.745923 6 C s 275 -11.483657 10 C s
248 -10.383233 9 C py 188 -8.939959 7 C s
Vector 101 Occ=0.000000D+00 E= 4.300349D-01
MO Center= 8.2D-01, 2.2D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.104030 2 C s 246 -9.369257 9 C s
131 6.734922 5 C px 271 6.110119 10 C s
132 5.580605 5 C py 155 -5.445735 6 C s
276 5.180308 10 C px 184 -4.485228 7 C s
44 4.377783 2 C px 213 -3.955170 8 C s
Vector 102 Occ=0.000000D+00 E= 4.382237D-01
MO Center= 1.8D+00, 4.3D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.385510 8 C s 43 11.801469 2 C s
276 10.043388 10 C px 72 9.278910 3 C s
74 7.353738 3 C py 73 7.183141 3 C px
188 -7.156984 7 C s 275 7.173794 10 C s
160 7.018121 6 C px 248 6.244985 9 C py
Vector 103 Occ=0.000000D+00 E= 4.442083D-01
MO Center= 1.1D+00, 4.8D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.362276 8 C s 43 -8.588826 2 C s
130 8.397203 5 C s 74 -6.177575 3 C py
364 -6.004888 18 H s 188 -5.813012 7 C s
126 -4.809611 5 C s 73 -3.959201 3 C px
161 -3.678676 6 C py 277 -3.662802 10 C py
Vector 104 Occ=0.000000D+00 E= 4.533857D-01
MO Center= 8.5D-01, 4.2D-01, 4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.567438 5 C px 14 -4.597946 1 O s
39 3.941217 2 C s 43 3.604183 2 C s
246 -3.496984 9 C s 155 -3.170332 6 C s
132 3.126542 5 C py 73 -3.069446 3 C px
101 2.896803 4 O s 217 2.512349 8 C s
Vector 105 Occ=0.000000D+00 E= 4.681895D-01
MO Center= -1.2D+00, -7.7D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.575141 7 C s 246 -10.010129 9 C s
39 -8.383901 2 C s 217 -7.495917 8 C s
219 -6.394130 8 C py 304 5.986334 12 H s
190 -5.908299 7 C py 159 5.285474 6 C s
189 5.130962 7 C px 218 4.989426 8 C px
Vector 106 Occ=0.000000D+00 E= 4.695130D-01
MO Center= -2.7D-01, -4.5D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.074057 2 C s 130 -10.298856 5 C s
74 10.146254 3 C py 217 -9.759511 8 C s
68 7.357778 3 C s 73 6.476236 3 C px
45 5.487454 2 C py 248 5.078588 9 C py
131 4.622835 5 C px 275 4.434930 10 C s
Vector 107 Occ=0.000000D+00 E= 4.862339D-01
MO Center= 4.9D-01, 4.5D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.098265 2 C s 130 -30.131027 5 C s
72 -19.418553 3 C s 188 12.289677 7 C s
74 11.869920 3 C py 246 11.054168 9 C s
277 8.057435 10 C py 189 -7.458307 7 C px
68 7.072169 3 C s 364 7.087647 18 H s
Vector 108 Occ=0.000000D+00 E= 4.934149D-01
MO Center= 9.1D-01, -3.3D-01, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.225888 9 C s 131 -8.944355 5 C px
130 -8.421730 5 C s 271 8.294014 10 C s
242 -7.701655 9 C s 217 -7.391304 8 C s
218 -6.099665 8 C px 72 -5.875744 3 C s
364 5.551906 18 H s 277 4.933947 10 C py
Vector 109 Occ=0.000000D+00 E= 4.982617D-01
MO Center= 8.6D-01, 3.0D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.660769 8 C s 188 13.171958 7 C s
275 -12.817388 10 C s 72 -11.188051 3 C s
131 -10.416888 5 C px 155 8.206152 6 C s
276 -8.122213 10 C px 248 -7.889697 9 C py
130 -7.409639 5 C s 277 7.094215 10 C py
Vector 110 Occ=0.000000D+00 E= 5.094688D-01
MO Center= 1.7D-01, -2.0D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.507137 8 C s 74 -10.518112 3 C py
275 -9.701919 10 C s 130 8.940653 5 C s
43 -8.877444 2 C s 188 -8.812942 7 C s
39 8.637800 2 C s 68 -8.552693 3 C s
271 7.858702 10 C s 160 -7.009600 6 C px
Vector 111 Occ=0.000000D+00 E= 5.151563D-01
MO Center= 7.4D-01, 1.3D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.216989 7 C s 43 17.350604 2 C s
130 -16.620475 5 C s 72 -10.010037 3 C s
248 -8.875662 9 C py 277 7.514352 10 C py
74 7.282940 3 C py 219 -6.745033 8 C py
213 6.706893 8 C s 184 -5.823542 7 C s
Vector 112 Occ=0.000000D+00 E= 5.164443D-01
MO Center= 2.2D+00, 2.7D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.525582 2 C s 246 2.029937 9 C s
217 1.871395 8 C s 72 -1.772867 3 C s
277 1.500625 10 C py 304 -1.487945 12 H s
364 1.393292 18 H s 130 -1.349712 5 C s
131 -1.336828 5 C px 161 -1.130104 6 C py
Vector 113 Occ=0.000000D+00 E= 5.198315D-01
MO Center= 4.8D-01, 2.6D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.392924 8 C s 246 5.495446 9 C s
68 -4.545986 3 C s 190 4.539949 7 C py
39 3.868365 2 C s 161 -3.463088 6 C py
189 -3.353765 7 C px 72 -3.182953 3 C s
159 -2.911589 6 C s 275 -2.816217 10 C s
Vector 114 Occ=0.000000D+00 E= 5.384966D-01
MO Center= 5.3D-01, 2.7D-01, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.370662 9 C s 73 -4.511922 3 C px
43 -4.453432 2 C s 131 -4.191841 5 C px
72 -3.676110 3 C s 74 -3.466464 3 C py
217 3.112990 8 C s 189 -3.062092 7 C px
68 -3.030298 3 C s 276 -2.978776 10 C px
Vector 115 Occ=0.000000D+00 E= 5.511369D-01
MO Center= -8.2D-01, -9.9D-01, -5.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.619295 2 C s 131 13.045415 5 C px
246 -11.804877 9 C s 74 11.210419 3 C py
39 10.386597 2 C s 73 9.691583 3 C px
72 8.622454 3 C s 159 -7.107714 6 C s
161 5.679256 6 C py 276 5.540245 10 C px
Vector 116 Occ=0.000000D+00 E= 5.621547D-01
MO Center= 7.8D-01, 3.1D-01, 2.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.793111 7 C s 72 -3.681351 3 C s
304 3.487862 12 H s 130 -3.453655 5 C s
75 -2.950948 3 C pz 46 2.510505 2 C pz
43 2.353157 2 C s 133 2.321981 5 C pz
45 2.288291 2 C py 68 2.260903 3 C s
Vector 117 Occ=0.000000D+00 E= 5.734780D-01
MO Center= -9.3D-01, -4.6D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.442925 8 C s 246 10.393196 9 C s
159 -10.109444 6 C s 39 -9.951205 2 C s
72 -9.808642 3 C s 190 7.120144 7 C py
189 -6.935728 7 C px 188 -6.892733 7 C s
275 -6.189176 10 C s 161 -6.072681 6 C py
Vector 118 Occ=0.000000D+00 E= 5.817780D-01
MO Center= -9.3D-01, -7.9D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.172341 3 C s 246 -12.754181 9 C s
130 9.220971 5 C s 217 -9.075914 8 C s
68 -7.685836 3 C s 161 7.675698 6 C py
155 7.217452 6 C s 184 -6.712427 7 C s
189 5.886965 7 C px 131 5.457427 5 C px
Vector 119 Occ=0.000000D+00 E= 5.888489D-01
MO Center= 8.2D-02, 1.4D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.637687 2 C s 74 9.180527 3 C py
159 -7.846109 6 C s 73 6.888594 3 C px
39 6.785687 2 C s 130 -5.576773 5 C s
68 -4.419873 3 C s 219 3.550624 8 C py
247 3.513844 9 C px 160 3.377519 6 C px
Vector 120 Occ=0.000000D+00 E= 5.964485D-01
MO Center= 7.3D-01, -1.2D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.732471 2 C s 217 -17.840934 8 C s
39 10.765004 2 C s 73 9.845346 3 C px
74 9.700498 3 C py 213 7.162924 8 C s
276 7.014640 10 C px 130 -6.965481 5 C s
184 -6.994201 7 C s 275 6.811992 10 C s
Vector 121 Occ=0.000000D+00 E= 6.036301D-01
MO Center= 2.3D-01, -9.2D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.246437 9 C s 72 -11.459748 3 C s
43 -11.163495 2 C s 73 -9.490904 3 C px
74 -8.834485 3 C py 161 -7.551909 6 C py
242 -7.531258 9 C s 131 -7.442509 5 C px
68 7.213485 3 C s 159 5.985784 6 C s
Vector 122 Occ=0.000000D+00 E= 6.102603D-01
MO Center= 1.4D+00, 2.9D-01, -4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.455110 8 C s 213 -11.484033 8 C s
242 9.221134 9 C s 159 -8.920448 6 C s
184 7.792402 7 C s 275 -7.771357 10 C s
276 -6.180881 10 C px 271 -5.999842 10 C s
72 -5.832329 3 C s 189 -5.595468 7 C px
Vector 123 Occ=0.000000D+00 E= 6.206734D-01
MO Center= 1.2D+00, 2.5D-01, -6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.439692 8 C s 130 21.081520 5 C s
131 16.472270 5 C px 275 -13.933704 10 C s
159 -13.847950 6 C s 188 -11.598354 7 C s
246 -11.513190 9 C s 248 -10.378625 9 C py
68 9.979716 3 C s 242 9.245823 9 C s
Vector 124 Occ=0.000000D+00 E= 6.237177D-01
MO Center= 6.1D-01, -4.3D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.345272 9 C s 188 -16.659814 7 C s
219 14.824839 8 C py 189 -11.766812 7 C px
72 -9.117810 3 C s 247 8.345995 9 C px
159 -6.618757 6 C s 217 6.597564 8 C s
276 -6.176583 10 C px 218 -5.792454 8 C px
Vector 125 Occ=0.000000D+00 E= 6.334977D-01
MO Center= 1.3D+00, 1.4D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.193891 8 C s 159 -12.453476 6 C s
275 -10.734670 10 C s 184 10.607884 7 C s
188 -9.650061 7 C s 213 -9.189969 8 C s
271 9.064686 10 C s 130 8.188109 5 C s
131 5.889716 5 C px 190 5.743666 7 C py
Vector 126 Occ=0.000000D+00 E= 6.368292D-01
MO Center= 1.1D+00, 2.3D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.255181 2 C s 217 20.953435 8 C s
159 -18.304246 6 C s 131 12.721679 5 C px
275 -11.719348 10 C s 213 -11.212393 8 C s
246 -10.433579 9 C s 74 9.637212 3 C py
73 9.311793 3 C px 188 -7.940206 7 C s
Vector 127 Occ=0.000000D+00 E= 6.408167D-01
MO Center= 6.6D-01, -2.6D-02, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.673324 7 C s 72 -16.580008 3 C s
217 14.186482 8 C s 219 -12.939732 8 C py
247 -11.382810 9 C px 130 -11.112337 5 C s
275 -11.107235 10 C s 248 -11.026497 9 C py
276 -9.681586 10 C px 271 -9.406851 10 C s
Vector 128 Occ=0.000000D+00 E= 6.502200D-01
MO Center= 8.8D-01, 3.6D-01, 5.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.844863 7 C s 131 -6.150359 5 C px
130 -5.407837 5 C s 155 5.341452 6 C s
72 -4.848336 3 C s 213 -3.986036 8 C s
184 -3.866699 7 C s 43 -3.484354 2 C s
133 3.226745 5 C pz 247 -3.107287 9 C px
Vector 129 Occ=0.000000D+00 E= 6.549509D-01
MO Center= 7.8D-01, -3.1D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.059501 5 C s 188 -14.866162 7 C s
217 12.774829 8 C s 72 12.331727 3 C s
277 -12.059917 10 C py 126 -10.001534 5 C s
159 -9.564008 6 C s 213 -9.103063 8 C s
218 -8.874752 8 C px 68 8.529470 3 C s
Vector 130 Occ=0.000000D+00 E= 6.707240D-01
MO Center= 1.6D+00, 3.8D-01, -1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.075447 8 C s 130 13.803564 5 C s
43 -11.390575 2 C s 246 -10.942265 9 C s
275 -8.396565 10 C s 218 -7.798600 8 C px
72 7.140793 3 C s 213 -6.831330 8 C s
248 -6.637183 9 C py 161 6.188593 6 C py
Vector 131 Occ=0.000000D+00 E= 6.719115D-01
MO Center= 1.6D+00, 9.3D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 51.329371 8 C s 130 41.162699 5 C s
131 27.915422 5 C px 275 -25.118625 10 C s
159 -22.721688 6 C s 246 -22.083714 9 C s
218 -20.356818 8 C px 188 -19.773876 7 C s
72 13.242773 3 C s 190 13.010035 7 C py
Vector 132 Occ=0.000000D+00 E= 6.747272D-01
MO Center= 1.5D+00, 7.3D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.504705 7 C s 190 -14.055993 7 C py
184 -11.817464 7 C s 43 11.244428 2 C s
130 -10.939728 5 C s 248 -10.980079 9 C py
246 -10.049385 9 C s 242 9.074140 9 C s
132 -6.716509 5 C py 74 6.552903 3 C py
Vector 133 Occ=0.000000D+00 E= 6.785804D-01
MO Center= 1.7D-01, 5.9D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -15.388477 9 C s 161 14.547147 6 C py
188 12.578787 7 C s 190 -12.043549 7 C py
155 11.429185 6 C s 277 10.560033 10 C py
248 -10.068181 9 C py 132 -9.431404 5 C py
324 -7.543505 14 H s 219 -6.814391 8 C py
Vector 134 Occ=0.000000D+00 E= 6.854772D-01
MO Center= 5.9D-01, 1.6D-01, -6.6D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.186104 9 C s 72 -8.083856 3 C s
130 -7.187837 5 C s 161 -5.241517 6 C py
190 4.995641 7 C py 43 4.858280 2 C s
126 4.451188 5 C s 189 -4.444133 7 C px
248 4.385112 9 C py 242 -3.851278 9 C s
Vector 135 Occ=0.000000D+00 E= 6.982765D-01
MO Center= -1.2D+00, -9.0D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.494939 2 C s 68 10.578171 3 C s
39 -10.264285 2 C s 217 -10.028141 8 C s
271 8.546797 10 C s 72 8.048994 3 C s
276 7.983146 10 C px 246 -7.556975 9 C s
73 6.154717 3 C px 161 5.818912 6 C py
Vector 136 Occ=0.000000D+00 E= 7.038954D-01
MO Center= 4.0D-01, -1.2D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.020407 2 C s 74 15.824179 3 C py
73 13.275618 3 C px 131 11.997448 5 C px
126 -11.330703 5 C s 217 -9.650025 8 C s
246 -9.201303 9 C s 161 7.879352 6 C py
159 -6.389711 6 C s 276 5.898489 10 C px
Vector 137 Occ=0.000000D+00 E= 7.191414D-01
MO Center= 6.8D-01, 3.5D-01, -9.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.335189 2 C s 126 -6.289678 5 C s
68 4.836162 3 C s 73 4.002798 3 C px
74 3.954795 3 C py 131 3.905119 5 C px
159 -3.533186 6 C s 14 -2.809215 1 O s
45 2.574778 2 C py 130 -2.528991 5 C s
Vector 138 Occ=0.000000D+00 E= 7.231206D-01
MO Center= 7.2D-01, 4.8D-01, -7.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.985853 9 C s 43 -10.771029 2 C s
72 -8.877042 3 C s 131 -8.321662 5 C px
217 7.619725 8 C s 39 -6.422912 2 C s
276 -6.328867 10 C px 189 -6.147280 7 C px
155 5.961992 6 C s 188 -5.661403 7 C s
Vector 139 Occ=0.000000D+00 E= 7.290973D-01
MO Center= -3.1D-01, 1.1D-01, -2.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.377250 2 C s 217 -11.942828 8 C s
68 -11.133969 3 C s 188 10.404807 7 C s
246 -10.082226 9 C s 126 9.169218 5 C s
271 -8.619925 10 C s 74 8.463370 3 C py
184 -8.058869 7 C s 155 7.796925 6 C s
Vector 140 Occ=0.000000D+00 E= 7.583899D-01
MO Center= 7.4D-01, 3.4D-01, 6.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.408949 9 C s 72 -6.476991 3 C s
131 -5.340345 5 C px 217 5.310574 8 C s
155 -5.270732 6 C s 74 -4.906445 3 C py
161 -4.651310 6 C py 73 -4.319319 3 C px
43 -4.008871 2 C s 189 -3.695113 7 C px
Vector 141 Occ=0.000000D+00 E= 7.722862D-01
MO Center= 1.7D+00, 6.1D-01, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -14.076295 10 C s 155 -13.428017 6 C s
184 13.303410 7 C s 126 12.866827 5 C s
242 12.429822 9 C s 213 -11.457567 8 C s
217 -7.953344 8 C s 218 6.740869 8 C px
190 -6.511583 7 C py 275 5.693037 10 C s
Vector 142 Occ=0.000000D+00 E= 7.835256D-01
MO Center= 6.7D-01, -4.0D-02, -6.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.241690 7 C s 131 -6.347540 5 C px
72 -6.269897 3 C s 130 -5.674228 5 C s
68 5.372586 3 C s 127 4.577746 5 C px
247 -4.299919 9 C px 272 4.039059 10 C px
217 3.741558 8 C s 219 -3.572989 8 C py
Vector 143 Occ=0.000000D+00 E= 7.914946D-01
MO Center= 1.2D+00, 2.3D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.990258 9 C s 188 -11.534563 7 C s
219 7.979161 8 C py 215 -7.464999 8 C py
185 6.828109 7 C px 243 -5.547472 9 C px
275 5.529978 10 C s 248 5.459917 9 C py
244 -4.739524 9 C py 189 -4.542578 7 C px
Vector 144 Occ=0.000000D+00 E= 7.973961D-01
MO Center= 2.5D-01, 2.6D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.424049 2 C s 159 -5.624827 6 C s
69 4.760393 3 C px 131 4.183153 5 C px
74 3.910038 3 C py 157 3.904262 6 C py
97 3.653221 4 O s 185 3.642575 7 C px
188 -3.595846 7 C s 101 3.468771 4 O s
Vector 145 Occ=0.000000D+00 E= 8.157679D-01
MO Center= -4.3D-02, -1.4D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.574566 5 C s 43 -8.340590 2 C s
72 8.252968 3 C s 39 -8.053244 2 C s
126 4.709980 5 C s 188 -4.257122 7 C s
246 -4.232845 9 C s 213 -3.869625 8 C s
161 3.703615 6 C py 74 -3.276971 3 C py
Vector 146 Occ=0.000000D+00 E= 8.501117D-01
MO Center= -2.3D-01, -5.5D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.584400 8 C s 272 7.516152 10 C px
128 -6.641365 5 C py 156 -4.341474 6 C px
155 4.316622 6 C s 242 -4.047640 9 C s
101 4.016891 4 O s 244 3.525158 9 C py
39 -3.456581 2 C s 43 -3.261131 2 C s
Vector 147 Occ=0.000000D+00 E= 8.863485D-01
MO Center= -3.9D-01, -3.7D-01, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.301066 5 C s 39 16.345390 2 C s
43 -13.150380 2 C s 68 -11.993921 3 C s
217 12.034817 8 C s 74 -8.936872 3 C py
73 -8.114076 3 C px 155 -6.769414 6 C s
276 -5.212611 10 C px 246 5.109337 9 C s
Vector 148 Occ=0.000000D+00 E= 9.059863D-01
MO Center= 4.6D-01, -2.6D-01, -3.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.990227 6 C s 128 5.742215 5 C py
271 4.627856 10 C s 217 4.597454 8 C s
68 -4.283173 3 C s 157 4.255113 6 C py
131 3.469401 5 C px 244 -3.379452 9 C py
272 -3.372089 10 C px 101 3.178382 4 O s
Vector 149 Occ=0.000000D+00 E= 9.334794D-01
MO Center= 3.9D-01, -1.1D-02, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 14.012425 5 C py 155 -13.874724 6 C s
271 13.816844 10 C s 126 -7.349712 5 C s
157 7.140007 6 C py 186 -6.856167 7 C py
69 6.417833 3 C px 273 6.191459 10 C py
184 6.018557 7 C s 70 -5.988387 3 C py
Vector 150 Occ=0.000000D+00 E= 9.355472D-01
MO Center= 1.1D+00, 3.7D-01, 1.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.953013 5 C s 271 5.778635 10 C s
242 -5.638377 9 C s 68 -4.795080 3 C s
217 4.053976 8 C s 155 -3.884153 6 C s
244 -3.893901 9 C py 157 3.683867 6 C py
214 -3.579898 8 C px 213 3.506812 8 C s
Vector 151 Occ=0.000000D+00 E= 9.435612D-01
MO Center= -4.8D-01, -2.6D-01, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.991737 5 C py 155 -4.350169 6 C s
271 3.873858 10 C s 43 -3.797621 2 C s
217 3.449619 8 C s 39 -2.763206 2 C s
70 -2.565130 3 C py 130 2.482229 5 C s
101 2.286821 4 O s 14 1.891548 1 O s
Vector 152 Occ=0.000000D+00 E= 9.478392D-01
MO Center= -3.3D-01, -1.7D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.358970 3 C s 128 6.103515 5 C py
188 -6.125308 7 C s 131 5.973085 5 C px
271 5.581538 10 C s 127 -5.506573 5 C px
130 5.483809 5 C s 70 -5.202495 3 C py
246 -4.508416 9 C s 217 -4.394043 8 C s
Vector 153 Occ=0.000000D+00 E= 9.762312D-01
MO Center= 4.3D-01, -1.2D-01, 7.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -4.989612 10 C px 156 4.829884 6 C px
248 4.432059 9 C py 242 4.273043 9 C s
128 4.181236 5 C py 246 4.086314 9 C s
132 3.476325 5 C py 190 3.443947 7 C py
188 -3.422208 7 C s 43 3.182236 2 C s
Vector 154 Occ=0.000000D+00 E= 1.001430D+00
MO Center= 3.7D-01, 7.8D-02, 9.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.260396 3 C s 246 -10.753596 9 C s
39 9.699850 2 C s 131 7.962811 5 C px
68 -7.674457 3 C s 217 -7.420721 8 C s
130 6.491070 5 C s 271 -5.947052 10 C s
43 5.916793 2 C s 70 5.641280 3 C py
Vector 155 Occ=0.000000D+00 E= 1.009859D+00
MO Center= 1.6D-01, -2.0D-01, 3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.452186 3 C s 130 11.241492 5 C s
246 -10.091506 9 C s 188 -7.587726 7 C s
276 7.148657 10 C px 131 6.697228 5 C px
217 -6.562560 8 C s 242 -5.341636 9 C s
161 4.904262 6 C py 160 4.593813 6 C px
Vector 156 Occ=0.000000D+00 E= 1.018838D+00
MO Center= 8.4D-01, 2.7D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.037538 3 C s 242 -4.169274 9 C s
213 3.622768 8 C s 271 3.428303 10 C s
39 -3.355125 2 C s 69 -2.820434 3 C px
214 -2.638537 8 C px 101 -2.585554 4 O s
156 -2.473225 6 C px 43 -2.431413 2 C s
Vector 157 Occ=0.000000D+00 E= 1.033598D+00
MO Center= 1.6D-01, -6.0D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.574541 2 C s 43 9.654269 2 C s
130 -8.491063 5 C s 271 -7.767427 10 C s
213 -6.527513 8 C s 242 6.145587 9 C s
72 -5.743983 3 C s 14 -5.525529 1 O s
188 5.467140 7 C s 184 4.424844 7 C s
Vector 158 Occ=0.000000D+00 E= 1.042851D+00
MO Center= 8.3D-01, 6.2D-01, 3.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.332279 3 C s 130 6.363863 5 C s
155 6.082069 6 C s 246 -5.545839 9 C s
128 -5.483967 5 C py 126 -5.341038 5 C s
70 4.553112 3 C py 213 3.742274 8 C s
127 3.397501 5 C px 184 -3.352059 7 C s
Vector 159 Occ=0.000000D+00 E= 1.050242D+00
MO Center= -6.6D-01, -3.9D-01, -4.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.502837 2 C s 69 5.284554 3 C px
43 4.565480 2 C s 127 4.468660 5 C px
131 4.098625 5 C px 73 4.063136 3 C px
10 -4.036829 1 O s 188 -3.877199 7 C s
101 3.556062 4 O s 72 3.529540 3 C s
Vector 160 Occ=0.000000D+00 E= 1.055179D+00
MO Center= 1.5D-02, 1.7D-01, -6.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.683418 5 C py 155 -9.197966 6 C s
70 -7.440178 3 C py 271 6.850553 10 C s
72 -6.227009 3 C s 126 5.495382 5 C s
39 -5.299085 2 C s 130 -4.899878 5 C s
157 4.577617 6 C py 246 4.502123 9 C s
Vector 161 Occ=0.000000D+00 E= 1.067325D+00
MO Center= 3.8D-03, 1.8D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.432050 5 C s 68 -9.764945 3 C s
69 -8.189362 3 C px 217 7.662359 8 C s
127 -7.377137 5 C px 43 -7.073901 2 C s
155 -6.132738 6 C s 130 5.595468 5 C s
213 -5.122775 8 C s 73 -3.425464 3 C px
Vector 162 Occ=0.000000D+00 E= 1.094672D+00
MO Center= 5.4D-02, -3.1D-01, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.928292 2 C s 155 -8.558468 6 C s
131 7.954780 5 C px 68 5.870652 3 C s
242 -5.788200 9 C s 246 -5.595348 9 C s
271 5.319304 10 C s 14 -5.020641 1 O s
72 4.925532 3 C s 159 -4.151809 6 C s
Vector 163 Occ=0.000000D+00 E= 1.097585D+00
MO Center= 8.8D-01, 7.1D-02, 3.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.795120 2 C s 271 -9.697321 10 C s
127 8.009519 5 C px 68 6.581582 3 C s
74 5.502039 3 C py 73 5.383739 3 C px
131 5.302411 5 C px 213 -4.541402 8 C s
242 4.405521 9 C s 273 -3.909277 10 C py
Vector 164 Occ=0.000000D+00 E= 1.104425D+00
MO Center= 2.4D-01, 6.6D-02, -6.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.735226 5 C s 155 -6.165129 6 C s
271 -5.753071 10 C s 213 -4.703708 8 C s
127 4.643562 5 C px 72 -3.450435 3 C s
273 -3.342566 10 C py 157 3.074589 6 C py
68 2.755202 3 C s 184 2.510160 7 C s
Vector 165 Occ=0.000000D+00 E= 1.115666D+00
MO Center= -8.0D-01, 4.2D-01, 2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.187718 9 C s 155 -11.346303 6 C s
43 11.180015 2 C s 271 -10.145018 10 C s
246 -10.049881 9 C s 74 9.765015 3 C py
213 -9.776786 8 C s 184 9.319838 7 C s
127 7.138993 5 C px 126 6.434565 5 C s
Vector 166 Occ=0.000000D+00 E= 1.123859D+00
MO Center= -9.9D-01, -2.5D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.846206 5 C s 184 16.044451 7 C s
242 13.581524 9 C s 213 -12.281041 8 C s
155 -12.121151 6 C s 68 -10.410971 3 C s
217 -7.878790 8 C s 186 -7.558817 7 C py
271 -7.294147 10 C s 69 -6.900520 3 C px
Vector 167 Occ=0.000000D+00 E= 1.133262D+00
MO Center= -1.1D+00, -1.6D-01, -5.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.229843 5 C s 271 -11.607875 10 C s
242 7.627400 9 C s 213 -6.646477 8 C s
273 -5.392936 10 C py 74 4.903342 3 C py
43 4.120132 2 C s 127 4.106369 5 C px
128 -4.033915 5 C py 184 3.799850 7 C s
Vector 168 Occ=0.000000D+00 E= 1.143421D+00
MO Center= 3.7D-01, 4.6D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 24.799686 8 C s 155 23.812585 6 C s
242 -23.727615 9 C s 184 -22.583719 7 C s
126 -17.546845 5 C s 271 17.086342 10 C s
214 -11.663771 8 C px 127 -10.491542 5 C px
186 10.350453 7 C py 217 9.004264 8 C s
Vector 169 Occ=0.000000D+00 E= 1.147247D+00
MO Center= -9.1D-01, -2.2D-01, -1.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.213309 2 C s 127 13.803767 5 C px
68 13.584746 3 C s 271 -13.477517 10 C s
131 10.004051 5 C px 246 -8.581794 9 C s
155 -7.342264 6 C s 74 6.940788 3 C py
69 6.654460 3 C px 273 -6.638867 10 C py
Vector 170 Occ=0.000000D+00 E= 1.155974D+00
MO Center= 3.8D-01, 6.2D-02, -1.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.951922 10 C s 242 -16.112766 9 C s
213 15.222152 8 C s 184 -14.979745 7 C s
130 -12.944675 5 C s 126 -11.614105 5 C s
155 11.567425 6 C s 188 10.596087 7 C s
273 9.947954 10 C py 72 -8.778646 3 C s
Vector 171 Occ=0.000000D+00 E= 1.158703D+00
MO Center= -1.7D+00, -7.8D-01, 3.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.526975 6 C s 43 15.403781 2 C s
184 -14.324436 7 C s 242 -12.704469 9 C s
130 -11.805889 5 C s 213 11.154402 8 C s
271 9.023123 10 C s 126 -8.735801 5 C s
217 -7.889898 8 C s 127 -6.906857 5 C px
Vector 172 Occ=0.000000D+00 E= 1.175518D+00
MO Center= 3.6D-01, -3.3D-01, 7.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.514635 6 C s 271 14.833595 10 C s
126 -14.066664 5 C s 242 -13.551943 9 C s
184 -10.832071 7 C s 217 -8.149369 8 C s
127 -7.875149 5 C px 273 7.335868 10 C py
213 7.024054 8 C s 157 -6.127095 6 C py
Vector 173 Occ=0.000000D+00 E= 1.178684D+00
MO Center= 1.2D-01, -1.1D-01, -7.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.912320 7 C s 271 -16.682163 10 C s
126 12.856860 5 C s 213 -10.969475 8 C s
43 -8.179313 2 C s 188 -6.939873 7 C s
273 -6.552985 10 C py 217 -6.258043 8 C s
186 -6.181798 7 C py 275 6.181275 10 C s
Vector 174 Occ=0.000000D+00 E= 1.200066D+00
MO Center= -6.4D-01, -4.0D-01, 4.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.289395 7 C s 242 16.444498 9 C s
155 -15.733685 6 C s 271 -15.012456 10 C s
213 -12.799269 8 C s 127 9.712452 5 C px
68 7.955975 3 C s 130 7.906297 5 C s
156 -7.378702 6 C px 126 6.628777 5 C s
Vector 175 Occ=0.000000D+00 E= 1.209619D+00
MO Center= -6.8D-01, -3.4D-01, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.650179 2 C s 39 9.922941 2 C s
155 9.158397 6 C s 213 9.167642 8 C s
242 -8.591825 9 C s 126 -8.178514 5 C s
74 6.542499 3 C py 70 4.797310 3 C py
128 -4.720779 5 C py 157 -4.577309 6 C py
Vector 176 Occ=0.000000D+00 E= 1.224018D+00
MO Center= 1.1D-01, -3.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.718872 8 C s 126 7.583313 5 C s
155 6.938155 6 C s 43 5.933876 2 C s
242 -5.858490 9 C s 185 5.189961 7 C px
272 3.536019 10 C px 217 -3.336064 8 C s
276 3.129695 10 C px 271 3.070334 10 C s
Vector 177 Occ=0.000000D+00 E= 1.231020D+00
MO Center= 1.0D-01, -1.4D-01, -2.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.199407 8 C s 184 -10.339904 7 C s
242 -9.160127 9 C s 72 -7.146508 3 C s
271 6.475471 10 C s 275 -5.920786 10 C s
243 5.713853 9 C px 213 5.483530 8 C s
43 5.434143 2 C s 156 4.697384 6 C px
Vector 178 Occ=0.000000D+00 E= 1.237216D+00
MO Center= 9.0D-01, 3.5D-01, 1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.107002 8 C s 126 -9.222097 5 C s
217 -7.801135 8 C s 244 -5.161313 9 C py
184 -4.674400 7 C s 39 -4.418302 2 C s
242 -4.224213 9 C s 186 4.054662 7 C py
214 -4.067817 8 C px 73 3.836679 3 C px
Vector 179 Occ=0.000000D+00 E= 1.260975D+00
MO Center= -1.7D-01, -1.2D-01, -2.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.873209 2 C s 126 9.820665 5 C s
74 7.252911 3 C py 130 -6.772899 5 C s
242 -6.408004 9 C s 68 -5.838900 3 C s
272 5.430377 10 C px 73 5.333698 3 C px
185 4.745465 7 C px 69 -4.499696 3 C px
Vector 180 Occ=0.000000D+00 E= 1.272694D+00
MO Center= 9.4D-01, 3.0D-01, 4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.187103 8 C s 246 10.037963 9 C s
242 -9.502257 9 C s 68 9.397046 3 C s
126 -9.039445 5 C s 188 -7.485531 7 C s
215 -7.188667 8 C py 184 6.787546 7 C s
72 -6.622320 3 C s 39 -6.448831 2 C s
Vector 181 Occ=0.000000D+00 E= 1.285871D+00
MO Center= -3.8D-02, 8.9D-02, 8.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.477601 3 C s 43 10.666978 2 C s
217 -10.626126 8 C s 130 -8.869405 5 C s
127 -8.258914 5 C px 74 6.949666 3 C py
73 6.499539 3 C px 155 6.530961 6 C s
271 6.005090 10 C s 97 5.680009 4 O s
Vector 182 Occ=0.000000D+00 E= 1.288886D+00
MO Center= -5.1D-01, -1.3D-01, 1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.545272 5 C s 217 -9.501808 8 C s
271 -9.141184 10 C s 68 8.226736 3 C s
97 -7.975234 4 O s 70 7.034824 3 C py
128 -5.931112 5 C py 101 -5.180478 4 O s
213 5.015849 8 C s 130 -4.963228 5 C s
Vector 183 Occ=0.000000D+00 E= 1.309184D+00
MO Center= 9.5D-02, 2.0D-01, 3.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.313180 10 C s 43 9.407264 2 C s
130 -6.651434 5 C s 68 -6.137952 3 C s
127 -5.612857 5 C px 273 5.001229 10 C py
217 -4.849322 8 C s 73 4.553383 3 C px
74 4.157866 3 C py 155 -3.782788 6 C s
Vector 184 Occ=0.000000D+00 E= 1.312082D+00
MO Center= 9.2D-01, -1.6D-01, -9.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.678336 8 C s 68 -8.528624 3 C s
213 -6.174203 8 C s 97 -5.831061 4 O s
39 5.771598 2 C s 271 5.788467 10 C s
127 -5.045913 5 C px 69 -4.950129 3 C px
128 -4.547528 5 C py 275 -4.378421 10 C s
Vector 185 Occ=0.000000D+00 E= 1.320421D+00
MO Center= 5.4D-01, 8.3D-02, -2.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.442030 10 C s 126 7.163245 5 C s
217 -7.021314 8 C s 155 -6.314558 6 C s
68 4.813937 3 C s 127 4.589374 5 C px
242 4.563878 9 C s 159 4.195854 6 C s
275 3.386204 10 C s 43 -3.198259 2 C s
Vector 186 Occ=0.000000D+00 E= 1.340910D+00
MO Center= 1.7D+00, 1.1D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 11.740648 5 C px 130 11.625125 5 C s
72 10.986450 3 C s 246 -9.999180 9 C s
126 -7.379779 5 C s 43 6.613862 2 C s
242 6.529134 9 C s 68 -6.161047 3 C s
188 -6.177007 7 C s 159 -5.858124 6 C s
Vector 187 Occ=0.000000D+00 E= 1.345876D+00
MO Center= 7.3D-01, 6.2D-01, -2.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.218359 6 C s 184 -14.636203 7 C s
242 10.195361 9 C s 217 9.404933 8 C s
156 8.931883 6 C px 72 -7.987753 3 C s
185 7.954115 7 C px 246 7.023939 9 C s
271 -7.012727 10 C s 276 -5.963445 10 C px
Vector 188 Occ=0.000000D+00 E= 1.352459D+00
MO Center= 1.1D+00, 1.9D-01, -2.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.519138 9 C s 246 -7.385849 9 C s
215 7.325419 8 C py 184 -6.991548 7 C s
244 6.387097 9 C py 213 -5.974732 8 C s
188 5.402845 7 C s 219 -4.856905 8 C py
39 -4.302568 2 C s 273 -3.848743 10 C py
Vector 189 Occ=0.000000D+00 E= 1.359433D+00
MO Center= 2.7D-01, -1.0D-01, 6.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.957034 8 C s 43 9.246728 2 C s
72 6.454039 3 C s 74 6.317114 3 C py
242 6.190036 9 C s 39 5.981849 2 C s
159 -5.753413 6 C s 73 5.640010 3 C px
126 -5.327094 5 C s 246 -5.222516 9 C s
Vector 190 Occ=0.000000D+00 E= 1.369792D+00
MO Center= 7.8D-01, -4.4D-01, -1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.885535 9 C s 271 -8.810227 10 C s
126 8.700834 5 C s 188 -8.683332 7 C s
243 -7.998616 9 C px 217 -7.189220 8 C s
248 7.007522 9 C py 272 -6.953472 10 C px
215 -6.911825 8 C py 275 6.709677 10 C s
Vector 191 Occ=0.000000D+00 E= 1.381888D+00
MO Center= 1.1D+00, 3.9D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.058003 9 C s 188 -7.307647 7 C s
219 6.116749 8 C py 126 5.601937 5 C s
215 -4.917101 8 C py 43 3.954437 2 C s
97 -3.878631 4 O s 39 3.752401 2 C s
247 3.751667 9 C px 244 -3.592071 9 C py
Vector 192 Occ=0.000000D+00 E= 1.388076D+00
MO Center= 7.4D-01, 3.0D-01, -8.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -9.135514 10 C px 242 8.428160 9 C s
246 7.291777 9 C s 128 7.233783 5 C py
243 -7.102781 9 C px 126 -6.498715 5 C s
185 6.528035 7 C px 215 -6.115010 8 C py
271 -5.176207 10 C s 68 4.997804 3 C s
Vector 193 Occ=0.000000D+00 E= 1.392987D+00
MO Center= 8.1D-01, -1.4D-02, -1.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.803357 6 C s 126 9.743640 5 C s
271 8.815519 10 C s 184 -8.219220 7 C s
213 8.168492 8 C s 217 -4.948062 8 C s
68 -4.456216 3 C s 242 -4.381280 9 C s
243 4.205764 9 C px 159 3.984487 6 C s
Vector 194 Occ=0.000000D+00 E= 1.401475D+00
MO Center= 1.2D-01, 1.4D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.991011 5 C s 68 -5.664070 3 C s
242 -5.464865 9 C s 43 -4.493963 2 C s
213 -4.329912 8 C s 157 3.944313 6 C py
74 -3.166967 3 C py 127 2.980544 5 C px
184 2.975347 7 C s 39 2.820547 2 C s
Vector 195 Occ=0.000000D+00 E= 1.407172D+00
MO Center= 6.5D-01, 3.6D-01, 1.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.929567 8 C s 184 8.585104 7 C s
155 -7.132367 6 C s 188 -7.012205 7 C s
242 6.545933 9 C s 68 6.357638 3 C s
217 6.028608 8 C s 128 -5.613891 5 C py
219 5.098348 8 C py 246 5.075657 9 C s
Vector 196 Occ=0.000000D+00 E= 1.422124D+00
MO Center= -4.1D-01, -2.3D-01, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.640031 5 C py 157 8.232786 6 C py
272 -7.332285 10 C px 188 -6.265492 7 C s
185 6.113880 7 C px 271 5.701451 10 C s
156 5.660817 6 C px 215 -5.596131 8 C py
39 -5.490893 2 C s 68 -5.391775 3 C s
Vector 197 Occ=0.000000D+00 E= 1.423944D+00
MO Center= 8.0D-02, 3.3D-03, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 18.603374 8 C s 155 14.329053 6 C s
184 -12.197914 7 C s 242 -11.184154 9 C s
126 -5.643969 5 C s 246 5.584130 9 C s
68 -5.474743 3 C s 186 5.438610 7 C py
190 5.214645 7 C py 72 -4.239624 3 C s
Vector 198 Occ=0.000000D+00 E= 1.446629D+00
MO Center= 4.4D-01, -1.7D-01, -7.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.490568 10 C s 126 -14.967882 5 C s
184 -14.988733 7 C s 242 -14.385405 9 C s
213 14.009755 8 C s 155 8.646487 6 C s
214 -5.759408 8 C px 243 5.072760 9 C px
186 4.289924 7 C py 244 -3.932233 9 C py
Vector 199 Occ=0.000000D+00 E= 1.460399D+00
MO Center= -1.3D-01, -3.5D-01, -1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -13.618651 6 C s 126 12.719432 5 C s
184 9.638485 7 C s 128 8.672763 5 C py
157 8.461965 6 C py 43 -8.213940 2 C s
39 -5.278802 2 C s 242 4.166398 9 C s
186 -4.054498 7 C py 215 -3.716953 8 C py
Vector 200 Occ=0.000000D+00 E= 1.479085D+00
MO Center= -7.8D-01, -6.3D-01, 3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.031072 5 C s 271 -15.123540 10 C s
242 11.249058 9 C s 43 9.355951 2 C s
184 9.106560 7 C s 155 -8.477098 6 C s
217 -7.894042 8 C s 68 -6.999795 3 C s
128 -6.733885 5 C py 273 -6.405971 10 C py
Vector 201 Occ=0.000000D+00 E= 1.501314D+00
MO Center= -7.0D-01, -6.4D-01, -4.5D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.792541 5 C s 155 -12.011406 6 C s
68 -11.646542 3 C s 271 -10.432035 10 C s
39 9.067408 2 C s 127 5.178844 5 C px
273 -5.071564 10 C py 242 5.044052 9 C s
184 4.993729 7 C s 72 -4.031832 3 C s
Vector 202 Occ=0.000000D+00 E= 1.512908D+00
MO Center= -1.3D-01, -3.9D-01, 3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.474193 10 C s 130 9.736780 5 C s
126 -7.752267 5 C s 213 7.591982 8 C s
242 -7.345483 9 C s 217 7.117076 8 C s
155 6.296131 6 C s 184 -6.100512 7 C s
131 5.401394 5 C px 72 5.284498 3 C s
Vector 203 Occ=0.000000D+00 E= 1.535609D+00
MO Center= 4.5D-01, -2.3D-01, -5.5D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -20.683151 8 C s 126 19.046508 5 C s
130 -18.940931 5 C s 155 -15.182615 6 C s
271 -13.961260 10 C s 131 -12.917896 5 C px
68 -12.530962 3 C s 159 12.566782 6 C s
188 12.442537 7 C s 246 10.648780 9 C s
Vector 204 Occ=0.000000D+00 E= 1.536501D+00
MO Center= 2.7D+00, 2.4D-01, -2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.847074 8 C s 213 -19.310918 8 C s
242 19.275250 9 C s 130 16.772158 5 C s
184 15.555811 7 C s 275 -14.011933 10 C s
159 -12.633687 6 C s 271 -11.420680 10 C s
131 10.247146 5 C px 155 -10.252192 6 C s
Vector 205 Occ=0.000000D+00 E= 1.545922D+00
MO Center= -2.2D-01, -2.0D-01, 2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.648276 2 C s 246 -11.522081 9 C s
184 -9.586785 7 C s 155 9.289752 6 C s
131 9.029761 5 C px 74 7.519965 3 C py
126 -7.258724 5 C s 39 7.016351 2 C s
161 7.043207 6 C py 73 6.508414 3 C px
Vector 206 Occ=0.000000D+00 E= 1.567189D+00
MO Center= 5.4D-01, 1.0D-01, -4.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.938420 6 C s 271 -15.406843 10 C s
188 14.825839 7 C s 246 -11.947396 9 C s
128 -11.788098 5 C py 190 -10.803698 7 C py
184 -10.635654 7 C s 248 -8.737654 9 C py
132 -8.541177 5 C py 277 8.136617 10 C py
Vector 207 Occ=0.000000D+00 E= 1.583949D+00
MO Center= 3.7D-01, 8.4D-02, 5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.277652 2 C s 130 -4.412511 5 C s
73 3.814370 3 C px 217 -3.351702 8 C s
74 2.839132 3 C py 271 2.747593 10 C s
276 2.653293 10 C px 68 2.575889 3 C s
313 -2.525904 13 H s 45 2.445495 2 C py
Vector 208 Occ=0.000000D+00 E= 1.606553D+00
MO Center= -2.7D-01, 2.0D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.887079 2 C s 217 -6.543523 8 C s
130 -5.647127 5 C s 271 4.799536 10 C s
97 4.595997 4 O s 126 -4.579387 5 C s
68 4.016149 3 C s 39 -3.733873 2 C s
70 -3.316199 3 C py 73 2.962007 3 C px
Vector 209 Occ=0.000000D+00 E= 1.615056D+00
MO Center= -1.7D-02, 2.6D-01, -5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.607643 8 C s 43 6.991048 2 C s
130 -7.005763 5 C s 126 -6.002250 5 C s
68 5.510937 3 C s 39 -5.421154 2 C s
97 3.366017 4 O s 35 3.343410 2 C s
271 3.168527 10 C s 157 -3.086925 6 C py
Vector 210 Occ=0.000000D+00 E= 1.648282D+00
MO Center= -8.4D-01, 2.6D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.715289 5 C s 39 9.186297 2 C s
155 5.977152 6 C s 184 -4.778753 7 C s
70 4.149032 3 C py 128 -3.971993 5 C py
127 3.535611 5 C px 72 3.475812 3 C s
188 -3.092428 7 C s 157 -3.060378 6 C py
Vector 211 Occ=0.000000D+00 E= 1.697145D+00
MO Center= 1.2D+00, 2.9D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.959051 5 C s 130 9.099712 5 C s
43 -7.860233 2 C s 213 -6.297819 8 C s
188 -5.974435 7 C s 242 5.696197 9 C s
68 -5.548227 3 C s 218 -5.568668 8 C px
271 -5.249293 10 C s 72 5.169324 3 C s
Vector 212 Occ=0.000000D+00 E= 1.736224D+00
MO Center= 9.8D-01, 1.8D-01, -9.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.507022 9 C s 39 4.240348 2 C s
271 -4.035778 10 C s 127 3.272088 5 C px
43 3.047971 2 C s 273 -3.024874 10 C py
188 -2.972836 7 C s 219 2.933113 8 C py
246 2.803762 9 C s 247 2.752786 9 C px
Vector 213 Occ=0.000000D+00 E= 1.769898D+00
MO Center= 4.6D-01, -1.9D-01, -4.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.582635 10 C s 39 7.856836 2 C s
127 5.313217 5 C px 242 4.468433 9 C s
128 -3.206661 5 C py 70 2.808403 3 C py
188 2.763952 7 C s 246 -2.777322 9 C s
35 -2.742524 2 C s 69 2.747418 3 C px
Vector 214 Occ=0.000000D+00 E= 1.814068D+00
MO Center= -1.4D+00, -2.4D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.119182 2 C s 126 3.390086 5 C s
130 -2.691418 5 C s 271 -2.473625 10 C s
142 -2.378241 5 C dxz 69 -2.273323 3 C px
57 -2.132608 2 C dyz 243 -1.823663 9 C px
68 -1.667189 3 C s 84 -1.670159 3 C dxz
Vector 215 Occ=0.000000D+00 E= 1.872779D+00
MO Center= -3.1D-01, -5.4D-02, -5.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.570698 7 C dxy 155 3.270412 6 C s
228 -3.219318 8 C dxy 185 3.145296 7 C px
242 -3.025486 9 C s 39 -2.826590 2 C s
215 -2.704091 8 C py 83 -2.549246 3 C dxy
140 2.422117 5 C dxx 184 -2.412363 7 C s
Vector 216 Occ=0.000000D+00 E= 1.876644D+00
MO Center= -1.2D-02, 2.5D-01, 6.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.011030 2 C s 69 4.945893 3 C px
128 4.554726 5 C py 127 3.785887 5 C px
184 3.734602 7 C s 246 -3.664828 9 C s
126 -3.455176 5 C s 272 -3.389758 10 C px
155 -3.369626 6 C s 82 3.018644 3 C dxx
Vector 217 Occ=0.000000D+00 E= 1.926181D+00
MO Center= -7.0D-01, 1.2D-02, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.064001 2 C s 155 -6.787299 6 C s
184 5.331449 7 C s 170 -4.616150 6 C dxy
74 3.957160 3 C py 39 3.885417 2 C s
199 -3.264706 7 C dxy 73 2.970321 3 C px
128 2.974299 5 C py 217 -2.819700 8 C s
Vector 218 Occ=0.000000D+00 E= 1.984412D+00
MO Center= 2.3D+00, 6.2D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.008162 8 C s 217 6.754245 8 C s
242 -4.199737 9 C s 228 -3.582725 8 C dxy
257 -3.539026 9 C dxy 230 3.226531 8 C dyy
244 -3.206146 9 C py 275 -3.135053 10 C s
72 -2.724035 3 C s 256 -2.344353 9 C dxx
Vector 219 Occ=0.000000D+00 E= 2.000857D+00
MO Center= 1.2D+00, 1.1D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.980179 2 C s 286 3.867464 10 C dxy
242 3.771797 9 C s 184 -3.501725 7 C s
127 3.174823 5 C px 271 -3.159669 10 C s
257 3.113580 9 C dxy 215 2.892779 8 C py
228 2.784780 8 C dxy 68 2.349289 3 C s
Vector 220 Occ=0.000000D+00 E= 2.014189D+00
MO Center= -8.5D-01, 1.7D-01, 2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.785467 3 C s 39 4.599223 2 C s
184 -4.584671 7 C s 155 4.376694 6 C s
97 -3.376736 4 O s 127 -3.108049 5 C px
213 2.961079 8 C s 128 -2.753476 5 C py
198 -2.546648 7 C dxx 172 2.527540 6 C dyy
Vector 221 Occ=0.000000D+00 E= 2.034987D+00
MO Center= 2.0D-01, -1.0D-02, -4.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.207566 9 C s 271 -8.909204 10 C s
184 8.610268 7 C s 213 -8.207335 8 C s
126 7.501335 5 C s 155 -6.682568 6 C s
257 5.532147 9 C dxy 214 4.323153 8 C px
39 4.264930 2 C s 127 4.211327 5 C px
Vector 222 Occ=0.000000D+00 E= 2.065300D+00
MO Center= -1.3D+00, -6.1D-01, 8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.602096 2 C s 184 -5.360279 7 C s
242 -5.238790 9 C s 213 5.109308 8 C s
126 -4.062419 5 C s 151 3.513435 6 C s
217 3.478410 8 C s 68 -3.404207 3 C s
271 3.350600 10 C s 214 -3.228381 8 C px
Vector 223 Occ=0.000000D+00 E= 2.108063D+00
MO Center= -2.4D-01, 2.8D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -5.798822 10 C s 140 5.630193 5 C dxx
68 5.448688 3 C s 169 -5.458763 6 C dxx
151 -4.970781 6 C s 143 4.689106 5 C dyy
288 -4.649542 10 C dyy 122 4.578569 5 C s
180 4.489763 7 C s 155 -4.419532 6 C s
Vector 224 Occ=0.000000D+00 E= 2.175647D+00
MO Center= -1.7D+00, -8.1D-01, 6.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.999774 1 O s 155 -4.423487 6 C s
143 4.049393 5 C dyy 126 3.994029 5 C s
184 3.805240 7 C s 170 -3.531810 6 C dxy
127 3.301067 5 C px 285 -3.269899 10 C dxx
213 -3.208019 8 C s 271 -2.758433 10 C s
Vector 225 Occ=0.000000D+00 E= 2.201611D+00
MO Center= -6.7D-01, -2.8D-01, 4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.749750 6 C dxy 141 5.798421 5 C dxy
43 -5.676826 2 C s 362 5.050396 18 H s
322 4.270764 14 H s 155 4.139036 6 C s
271 4.038576 10 C s 288 -4.040090 10 C dyy
286 -3.871711 10 C dxy 257 -3.846493 9 C dxy
Vector 226 Occ=0.000000D+00 E= 2.230049D+00
MO Center= -1.1D+00, -5.6D-01, 3.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.737665 6 C dxy 322 5.304444 14 H s
155 4.508893 6 C s 126 -4.299856 5 C s
140 4.048667 5 C dxx 184 -3.905532 7 C s
332 -3.422197 15 H s 143 -3.205416 5 C dyy
199 3.054275 7 C dxy 271 3.016356 10 C s
Vector 227 Occ=0.000000D+00 E= 2.284396D+00
MO Center= -1.4D+00, -7.4D-01, 2.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 6.052979 7 C dyy 227 -5.809548 8 C dxx
332 -5.631078 15 H s 342 5.340828 16 H s
39 5.058729 2 C s 184 -4.974784 7 C s
180 4.796321 7 C s 43 4.474136 2 C s
217 -4.348277 8 C s 209 -4.303831 8 C s
Vector 228 Occ=0.000000D+00 E= 2.294979D+00
MO Center= -1.1D-01, -1.9D-01, -5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -5.461631 18 H s 10 5.348777 1 O s
322 5.332929 14 H s 352 5.324768 17 H s
332 -5.286343 15 H s 201 5.168137 7 C dyy
288 5.083200 10 C dyy 170 4.749682 6 C dxy
257 4.674510 9 C dxy 184 -4.352989 7 C s
Vector 229 Occ=0.000000D+00 E= 2.314575D+00
MO Center= 1.5D+00, 3.5D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.052545 8 C s 227 -15.010021 8 C dxx
342 14.806551 16 H s 257 -14.611929 9 C dxy
352 -13.417151 17 H s 242 -12.972547 9 C s
201 12.269587 7 C dyy 332 -12.011254 15 H s
184 -11.350047 7 C s 271 9.663874 10 C s
Vector 230 Occ=0.000000D+00 E= 2.381828D+00
MO Center= -1.7D+00, -9.7D-01, 1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.699257 1 O s 292 -6.219420 11 H s
257 -5.348258 9 C dxy 271 5.119443 10 C s
288 -4.692237 10 C dyy 362 4.628156 18 H s
352 -4.603986 17 H s 83 -4.320489 3 C dxy
242 -3.705750 9 C s 151 3.378773 6 C s
Vector 231 Occ=0.000000D+00 E= 2.585002D+00
MO Center= -1.6D+00, 3.0D-02, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.653913 2 C s 74 7.187468 3 C py
141 -5.188275 5 C dxy 170 -5.180158 6 C dxy
73 4.755010 3 C px 97 -4.638042 4 O s
322 -4.080802 14 H s 332 3.953293 15 H s
130 -3.745160 5 C s 82 3.639703 3 C dxx
Vector 232 Occ=0.000000D+00 E= 2.590946D+00
MO Center= -1.8D+00, 4.9D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.641683 4 O s 70 -5.783806 3 C py
271 5.378320 10 C s 128 4.279199 5 C py
98 4.091460 4 O px 68 -3.905116 3 C s
101 3.732100 4 O s 69 3.423784 3 C px
39 -3.241895 2 C s 64 -3.080413 3 C s
Vector 233 Occ=0.000000D+00 E= 2.629583D+00
MO Center= 1.1D+00, 3.2D-01, -9.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.609200 8 C s 72 -2.068386 3 C s
276 -1.471328 10 C px 246 1.348437 9 C s
160 -1.277855 6 C px 39 1.148576 2 C s
73 -1.085036 3 C px 74 -0.985272 3 C py
161 -0.988344 6 C py 302 0.912908 12 H s
Vector 234 Occ=0.000000D+00 E= 2.638338D+00
MO Center= -1.5D+00, -9.0D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.182182 8 C s 72 -4.488538 3 C s
276 -3.231814 10 C px 184 3.116405 7 C s
155 -3.033737 6 C s 160 -3.015223 6 C px
213 -2.641052 8 C s 275 -2.539498 10 C s
170 -2.426638 6 C dxy 246 2.282372 9 C s
Vector 235 Occ=0.000000D+00 E= 2.742263D+00
MO Center= -2.7D-01, -3.8D-01, -2.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.877832 12 H s 39 -2.513644 2 C s
141 2.078674 5 C dxy 83 1.973413 3 C dxy
70 -1.896917 3 C py 97 1.885559 4 O s
170 1.630738 6 C dxy 332 -1.541693 15 H s
151 -1.469359 6 C s 201 1.405575 7 C dyy
Vector 236 Occ=0.000000D+00 E= 2.784911D+00
MO Center= 2.2D+00, 6.4D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.201457 9 C pz 183 1.171204 7 C pz
237 0.890973 9 C pz 179 -0.867634 7 C pz
231 -0.717120 8 C dyz 43 0.664860 2 C s
287 0.442718 10 C dxz 171 -0.372123 6 C dxz
245 0.341646 9 C pz 144 -0.329124 5 C dyz
Vector 237 Occ=0.000000D+00 E= 2.792618D+00
MO Center= 2.1D+00, 6.7D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.350714 8 C pz 208 -0.991832 8 C pz
154 -0.714601 6 C pz 270 -0.647466 10 C pz
302 0.564410 12 H s 304 -0.537099 12 H s
43 -0.534369 2 C s 150 0.524331 6 C pz
200 -0.512730 7 C dxz 39 -0.475958 2 C s
Vector 238 Occ=0.000000D+00 E= 2.808191D+00
MO Center= 2.4D+00, 7.0D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -4.896281 9 C s 43 4.815038 2 C s
217 -4.542845 8 C s 352 -4.368948 17 H s
127 4.340288 5 C px 131 3.887379 5 C px
332 -3.881096 15 H s 68 3.852429 3 C s
126 -3.765615 5 C s 72 3.482164 3 C s
Vector 239 Occ=0.000000D+00 E= 2.844203D+00
MO Center= 6.9D-01, 3.3D-01, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.967163 2 C s 130 -1.489894 5 C s
302 1.367827 12 H s 154 -1.167415 6 C pz
39 -1.138909 2 C s 68 1.093561 3 C s
270 1.039823 10 C pz 72 -0.932937 3 C s
144 0.857059 5 C dyz 150 0.831059 6 C pz
Vector 240 Occ=0.000000D+00 E= 2.881641D+00
MO Center= -3.2D-02, -2.6D-01, 2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.688948 2 C s 188 3.326899 7 C s
126 2.515202 5 C s 130 -2.512135 5 C s
332 2.380721 15 H s 362 -2.280622 18 H s
72 -2.007157 3 C s 273 -1.837874 10 C py
352 -1.794191 17 H s 302 -1.687749 12 H s
Vector 241 Occ=0.000000D+00 E= 2.902957D+00
MO Center= 8.2D-01, 2.2D-01, -4.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -2.685307 14 H s 246 2.642875 9 C s
362 2.194929 18 H s 352 2.104429 17 H s
332 -1.729577 15 H s 219 1.340699 8 C py
188 -1.325011 7 C s 128 -1.276154 5 C py
156 -1.272836 6 C px 189 -1.257269 7 C px
Vector 242 Occ=0.000000D+00 E= 2.921348D+00
MO Center= -4.6D-01, -3.1D-01, 5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.154722 12 H s 39 -1.884348 2 C s
362 -1.714918 18 H s 332 1.545083 15 H s
312 1.358496 13 H s 128 1.311960 5 C py
67 -1.283661 3 C pz 213 -1.242064 8 C s
288 1.190616 10 C dyy 184 1.113141 7 C s
Vector 243 Occ=0.000000D+00 E= 2.939409D+00
MO Center= -8.2D-01, -9.3D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.758254 2 C s 130 -5.111311 5 C s
312 4.221934 13 H s 271 -4.002877 10 C s
242 3.416049 9 C s 97 -3.249217 4 O s
72 -3.196801 3 C s 39 -2.969870 2 C s
155 -2.890693 6 C s 74 2.507592 3 C py
Vector 244 Occ=0.000000D+00 E= 2.992222D+00
MO Center= 1.2D+00, 6.4D-01, -9.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 5.043329 16 H s 213 4.605027 8 C s
214 -4.122822 8 C px 127 2.903501 5 C px
155 -2.756526 6 C s 242 -2.679769 9 C s
130 2.571013 5 C s 227 -2.571882 8 C dxx
209 -2.430536 8 C s 217 2.316356 8 C s
Vector 245 Occ=0.000000D+00 E= 3.034844D+00
MO Center= 1.6D+00, 2.9D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.207165 10 C s 273 2.987029 10 C py
131 -2.577538 5 C px 127 -2.516335 5 C px
242 -2.500407 9 C s 43 -2.226720 2 C s
246 2.076141 9 C s 126 -1.974026 5 C s
362 1.961686 18 H s 159 1.897749 6 C s
Vector 246 Occ=0.000000D+00 E= 3.055040D+00
MO Center= 1.2D+00, 5.5D-01, -9.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.887576 6 C s 184 -1.592472 7 C s
43 1.521723 2 C s 217 -1.489126 8 C s
156 1.046785 6 C px 186 0.946769 7 C py
73 0.935381 3 C px 157 -0.938498 6 C py
126 -0.875776 5 C s 68 -0.870883 3 C s
Vector 247 Occ=0.000000D+00 E= 3.062658D+00
MO Center= 7.4D-01, 1.6D-01, -3.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.488224 6 C s 184 -4.329092 7 C s
322 3.364810 14 H s 97 3.287001 4 O s
156 3.071206 6 C px 127 -2.993255 5 C px
157 -2.709734 6 C py 126 -2.587650 5 C s
186 2.528946 7 C py 242 2.504422 9 C s
Vector 248 Occ=0.000000D+00 E= 3.078825D+00
MO Center= 5.6D-01, 1.7D-01, -2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.734067 10 C s 242 4.535035 9 C s
362 -4.068949 18 H s 273 -3.931258 10 C py
184 -3.693582 7 C s 332 -3.363564 15 H s
186 2.760885 7 C py 322 2.645572 14 H s
155 2.591434 6 C s 267 2.593763 10 C s
Vector 249 Occ=0.000000D+00 E= 3.098849D+00
MO Center= 6.2D-01, 1.1D-01, -1.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.753381 2 C s 39 2.614985 2 C s
127 2.361027 5 C px 68 2.003028 3 C s
217 1.946024 8 C s 246 -1.874341 9 C s
74 1.786472 3 C py 101 -1.782776 4 O s
126 1.761025 5 C s 213 1.676362 8 C s
Vector 250 Occ=0.000000D+00 E= 3.130931D+00
MO Center= 1.5D+00, 4.8D-01, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.379504 2 C s 212 0.882781 8 C pz
125 -0.860763 5 C pz 241 -0.840993 9 C pz
183 -0.829221 7 C pz 270 0.827905 10 C pz
154 0.800336 6 C pz 202 0.792954 7 C dyz
142 -0.751165 5 C dxz 289 0.726254 10 C dyz
Vector 251 Occ=0.000000D+00 E= 3.164906D+00
MO Center= -1.6D+00, -1.2D+00, -2.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.338167 2 C s 10 5.559965 1 O s
14 -4.708391 1 O s 184 -3.206713 7 C s
242 -3.088194 9 C s 155 3.029660 6 C s
130 -2.732446 5 C s 271 2.653961 10 C s
213 2.342761 8 C s 217 -2.313234 8 C s
Vector 252 Occ=0.000000D+00 E= 3.182100D+00
MO Center= 7.7D-01, 1.1D-01, -4.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.301817 7 C s 217 -2.945214 8 C s
155 -2.660823 6 C s 242 2.605487 9 C s
97 2.478938 4 O s 10 2.218617 1 O s
72 2.196053 3 C s 156 -1.883924 6 C px
271 -1.839407 10 C s 39 -1.763686 2 C s
Vector 253 Occ=0.000000D+00 E= 3.202930D+00
MO Center= -1.1D+00, 6.8D-02, 2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.595638 4 O s 43 3.389106 2 C s
271 2.878990 10 C s 101 -2.755137 4 O s
74 2.665306 3 C py 312 2.393568 13 H s
114 -2.165314 4 O dyy 116 -2.092254 4 O dzz
362 1.813761 18 H s 111 -1.777617 4 O dxx
Vector 254 Occ=0.000000D+00 E= 3.227177D+00
MO Center= -6.4D-01, -2.3D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.743212 4 O s 213 -3.758829 8 C s
72 3.230926 3 C s 155 -2.640032 6 C s
352 2.399094 17 H s 288 2.362879 10 C dyy
10 -2.345444 1 O s 217 -2.348756 8 C s
126 2.286890 5 C s 130 2.102567 5 C s
Vector 255 Occ=0.000000D+00 E= 3.259079D+00
MO Center= 1.2D+00, 5.6D-01, -7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.167450 7 C s 246 2.317623 9 C s
130 -2.219246 5 C s 72 -2.120111 3 C s
213 2.049734 8 C s 126 -2.008680 5 C s
131 -2.011064 5 C px 39 -1.986633 2 C s
273 1.745948 10 C py 244 -1.590029 9 C py
Vector 256 Occ=0.000000D+00 E= 3.278833D+00
MO Center= 1.6D+00, 5.8D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.189879 9 C s 217 -1.156933 8 C s
271 -1.084309 10 C s 126 1.062404 5 C s
213 -0.814892 8 C s 196 -0.784120 7 C dyz
68 -0.723120 3 C s 254 -0.725759 9 C dyz
231 -0.693221 8 C dyz 165 0.680195 6 C dxz
Vector 257 Occ=0.000000D+00 E= 3.287741D+00
MO Center= 1.1D+00, 4.1D-01, -7.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.407498 8 C s 242 -5.188841 9 C s
271 2.770709 10 C s 184 -2.520891 7 C s
275 -2.336525 10 C s 130 2.055623 5 C s
342 1.941715 16 H s 159 -1.849653 6 C s
218 -1.815192 8 C px 214 -1.760256 8 C px
Vector 258 Occ=0.000000D+00 E= 3.298760D+00
MO Center= 1.5D+00, 1.4D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.162955 8 C s 242 -2.272167 9 C s
184 -1.764671 7 C s 97 -1.358067 4 O s
130 1.291657 5 C s 43 -1.255009 2 C s
10 -1.231599 1 O s 275 -1.069805 10 C s
39 1.028328 2 C s 159 -1.029611 6 C s
Vector 259 Occ=0.000000D+00 E= 3.324355D+00
MO Center= 9.7D-01, 3.7D-01, -5.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.793651 9 C s 126 -2.748181 5 C s
97 -2.235131 4 O s 184 -2.176975 7 C s
271 2.116818 10 C s 155 -1.864256 6 C s
213 1.792686 8 C s 215 1.664292 8 C py
352 -1.590215 17 H s 83 -1.531971 3 C dxy
Vector 260 Occ=0.000000D+00 E= 3.333602D+00
MO Center= 4.9D-01, 1.1D-01, -7.5D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.332450 10 C s 184 -2.920109 7 C s
97 -2.347033 4 O s 217 2.310734 8 C s
155 -2.058598 6 C s 242 1.807310 9 C s
126 -1.740363 5 C s 275 -1.537695 10 C s
215 1.260836 8 C py 248 -1.229409 9 C py
Vector 261 Occ=0.000000D+00 E= 3.352746D+00
MO Center= 4.9D-01, 1.0D-01, -2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.163328 1 O s 217 1.362753 8 C s
39 -1.282237 2 C s 246 1.195070 9 C s
78 1.032648 3 C dxz 188 -0.980798 7 C s
126 0.893531 5 C s 218 -0.832283 8 C px
155 0.775827 6 C s 194 -0.736512 7 C dxz
Vector 262 Occ=0.000000D+00 E= 3.370471D+00
MO Center= 1.4D+00, 4.6D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.646254 10 C s 188 2.589119 7 C s
184 -2.322178 7 C s 39 -2.244444 2 C s
130 -1.977507 5 C s 72 -1.919587 3 C s
126 1.815464 5 C s 128 1.623349 5 C py
277 1.617673 10 C py 157 1.459541 6 C py
Vector 263 Occ=0.000000D+00 E= 3.377100D+00
MO Center= 6.9D-01, -2.9D-02, -1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.388964 5 C s 43 5.090913 2 C s
155 -3.428393 6 C s 217 -2.971077 8 C s
246 -2.678073 9 C s 97 2.614116 4 O s
273 2.545175 10 C py 213 2.520821 8 C s
342 -2.347804 16 H s 10 2.335968 1 O s
Vector 264 Occ=0.000000D+00 E= 3.385916D+00
MO Center= 2.0D+00, 7.6D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.713065 10 C s 155 -4.538324 6 C s
128 4.096576 5 C py 190 -4.001630 7 C py
186 -3.724115 7 C py 243 3.570410 9 C px
273 3.555315 10 C py 157 3.490808 6 C py
188 3.252055 7 C s 217 -2.763035 8 C s
Vector 265 Occ=0.000000D+00 E= 3.408149D+00
MO Center= 1.4D+00, 3.2D-01, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.540161 5 C s 155 -5.302066 6 C s
217 4.763414 8 C s 127 3.617027 5 C px
271 -3.594687 10 C s 131 3.492748 5 C px
218 -3.270015 8 C px 246 -3.229773 9 C s
10 3.202974 1 O s 157 2.813226 6 C py
Vector 266 Occ=0.000000D+00 E= 3.425511D+00
MO Center= -3.6D-01, -1.1D-01, 3.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.302882 1 O s 39 -4.037107 2 C s
213 -3.588288 8 C s 43 3.000660 2 C s
242 2.222780 9 C s 130 -2.178862 5 C s
70 -2.018549 3 C py 342 -1.701104 16 H s
352 1.669592 17 H s 14 -1.634280 1 O s
Vector 267 Occ=0.000000D+00 E= 3.448029D+00
MO Center= -7.3D-01, -4.6D-01, 1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.802359 3 C py 128 -2.695959 5 C py
10 -2.541570 1 O s 39 2.344219 2 C s
242 -2.256118 9 C s 126 2.176906 5 C s
97 -1.928761 4 O s 72 1.693869 3 C s
41 1.622610 2 C py 155 1.588170 6 C s
Vector 268 Occ=0.000000D+00 E= 3.455976D+00
MO Center= -6.1D-04, -3.2D-01, 7.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.944640 8 C s 43 4.902127 2 C s
68 -3.962979 3 C s 217 -3.949819 8 C s
39 3.219772 2 C s 10 3.009944 1 O s
130 -2.857541 5 C s 242 2.765545 9 C s
244 2.557285 9 C py 126 2.130548 5 C s
Vector 269 Occ=0.000000D+00 E= 3.470437D+00
MO Center= -9.1D-02, -3.5D-01, 6.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.239546 8 C s 68 2.961093 3 C s
39 -2.779843 2 C s 155 -2.422674 6 C s
70 -2.264993 3 C py 126 -2.168756 5 C s
130 2.107807 5 C s 10 -2.084678 1 O s
43 -2.025023 2 C s 128 1.957281 5 C py
Vector 270 Occ=0.000000D+00 E= 3.489338D+00
MO Center= 1.0D+00, 3.6D-02, -7.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.433755 7 C s 213 -6.448311 8 C s
271 -6.071655 10 C s 130 5.316000 5 C s
242 3.977599 9 C s 257 3.888585 9 C dxy
156 -3.679989 6 C px 217 3.419820 8 C s
352 3.424415 17 H s 126 3.364136 5 C s
Vector 271 Occ=0.000000D+00 E= 3.494378D+00
MO Center= 1.0D+00, 1.4D-01, -9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.601478 5 C s 271 -3.737803 10 C s
246 -3.564468 9 C s 127 3.447719 5 C px
72 3.275712 3 C s 217 3.200020 8 C s
184 -3.076073 7 C s 242 2.867466 9 C s
155 2.782229 6 C s 68 2.632236 3 C s
Vector 272 Occ=0.000000D+00 E= 3.532659D+00
MO Center= 8.9D-01, 1.6D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.381933 3 C s 271 5.314194 10 C s
126 -4.645099 5 C s 213 3.518285 8 C s
242 -3.503804 9 C s 184 -3.458037 7 C s
128 3.083256 5 C py 352 -3.009307 17 H s
130 2.851621 5 C s 39 -2.700889 2 C s
Vector 273 Occ=0.000000D+00 E= 3.536171D+00
MO Center= 8.0D-01, 1.1D-01, -2.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.881483 10 C s 128 3.981461 5 C py
126 -3.631827 5 C s 130 3.298402 5 C s
188 -3.082481 7 C s 68 2.690959 3 C s
97 2.527778 4 O s 352 -2.212831 17 H s
72 2.135269 3 C s 272 -2.133630 10 C px
Vector 274 Occ=0.000000D+00 E= 3.545095D+00
MO Center= 1.3D+00, 2.9D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.267576 3 C s 342 1.013576 16 H s
242 -0.886631 9 C s 332 -0.882677 15 H s
202 -0.857678 7 C dyz 55 -0.849945 2 C dxz
39 -0.819337 2 C s 257 -0.803140 9 C dxy
10 0.796516 1 O s 229 0.798206 8 C dxz
Vector 275 Occ=0.000000D+00 E= 3.566796D+00
MO Center= 5.2D-01, -2.9D-01, -1.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.672049 6 C s 213 2.475350 8 C s
184 -1.993588 7 C s 312 -2.002049 13 H s
68 1.982543 3 C s 38 1.762056 2 C pz
128 -1.580495 5 C py 57 -1.533862 2 C dyz
246 -1.534798 9 C s 43 1.505393 2 C s
Vector 276 Occ=0.000000D+00 E= 3.571821D+00
MO Center= 8.3D-02, -2.0D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.392532 9 C s 271 -3.558360 10 C s
155 -3.349896 6 C s 213 -3.077388 8 C s
332 2.983842 15 H s 302 2.538781 12 H s
10 -2.442794 1 O s 201 -2.222439 7 C dyy
342 -1.941630 16 H s 322 -1.926580 14 H s
Vector 277 Occ=0.000000D+00 E= 3.582367D+00
MO Center= 4.4D-01, 1.8D-01, -6.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.124172 3 C s 131 4.476986 5 C px
130 3.911166 5 C s 246 -3.852541 9 C s
43 3.341267 2 C s 188 -3.284418 7 C s
161 3.237213 6 C py 97 3.195742 4 O s
73 2.584924 3 C px 74 2.509130 3 C py
Vector 278 Occ=0.000000D+00 E= 3.593587D+00
MO Center= -1.8D-01, -3.0D-01, 7.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.547610 5 C s 155 -3.428559 6 C s
43 -2.831338 2 C s 128 2.554705 5 C py
213 2.495794 8 C s 170 -2.348670 6 C dxy
74 -2.180325 3 C py 39 -1.901725 2 C s
69 -1.642450 3 C px 271 1.624121 10 C s
Vector 279 Occ=0.000000D+00 E= 3.594571D+00
MO Center= 1.4D-01, -2.9D-01, 4.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.387983 6 C s 213 4.599757 8 C s
184 -4.204486 7 C s 242 -3.767922 9 C s
128 -3.537904 5 C py 312 -2.624917 13 H s
70 2.580418 3 C py 126 -2.259588 5 C s
68 2.061939 3 C s 272 1.982900 10 C px
Vector 280 Occ=0.000000D+00 E= 3.608161D+00
MO Center= 8.1D-01, 1.7D-01, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.181545 6 C s 128 -6.179884 5 C py
271 -5.068018 10 C s 184 -3.850297 7 C s
70 3.670928 3 C py 39 3.141906 2 C s
97 -3.060363 4 O s 170 2.267400 6 C dxy
126 -2.147485 5 C s 362 1.912852 18 H s
Vector 281 Occ=0.000000D+00 E= 3.638482D+00
MO Center= 1.6D-01, 2.8D-03, 6.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.635827 9 C s 155 2.587721 6 C s
302 -2.468040 12 H s 213 2.117292 8 C s
184 -1.773882 7 C s 57 1.696262 2 C dyz
332 -1.544285 15 H s 128 -1.497816 5 C py
10 1.391616 1 O s 36 1.356252 2 C px
Vector 282 Occ=0.000000D+00 E= 3.651793D+00
MO Center= 1.3D-02, 4.6D-03, 4.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.724162 5 C s 271 -6.561107 10 C s
155 -5.605083 6 C s 342 -3.971857 16 H s
242 3.541335 9 C s 332 3.465834 15 H s
127 3.395002 5 C px 227 3.303202 8 C dxx
157 2.966101 6 C py 201 -2.963677 7 C dyy
Vector 283 Occ=0.000000D+00 E= 3.693325D+00
MO Center= 1.3D+00, 4.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.278222 8 C s 242 -5.230638 9 C s
217 -4.615494 8 C s 184 -3.890935 7 C s
130 -3.587833 5 C s 271 3.285806 10 C s
126 -2.922372 5 C s 244 -2.572975 9 C py
141 -2.507683 5 C dxy 169 -2.436031 6 C dxx
Vector 284 Occ=0.000000D+00 E= 3.702180D+00
MO Center= -1.3D+00, -1.0D+00, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.319634 2 C s 242 4.670291 9 C s
155 -4.320830 6 C s 213 -4.337630 8 C s
184 4.225188 7 C s 271 -3.743272 10 C s
97 3.037935 4 O s 127 3.005702 5 C px
68 2.764763 3 C s 70 -2.582894 3 C py
Vector 285 Occ=0.000000D+00 E= 3.718567D+00
MO Center= 5.7D-01, 2.0D-01, -1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.506832 2 C s 126 -4.368027 5 C s
217 -3.028170 8 C s 155 2.726501 6 C s
74 2.571158 3 C py 213 2.386539 8 C s
257 2.317472 9 C dxy 130 -2.229681 5 C s
73 2.084764 3 C px 68 2.055443 3 C s
Vector 286 Occ=0.000000D+00 E= 3.728659D+00
MO Center= 5.6D-01, 2.8D-01, -3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.580582 3 C s 127 5.121344 5 C px
43 4.153652 2 C s 199 -4.060929 7 C dxy
126 -3.799100 5 C s 69 3.635780 3 C px
159 -2.783356 6 C s 228 2.575083 8 C dxy
362 -2.518800 18 H s 170 -2.415299 6 C dxy
Vector 287 Occ=0.000000D+00 E= 3.748913D+00
MO Center= 8.9D-01, 1.1D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.910725 6 C s 126 5.463970 5 C s
184 5.106532 7 C s 213 -4.884604 8 C s
246 4.143392 9 C s 188 -4.071217 7 C s
257 -3.510336 9 C dxy 271 -3.453576 10 C s
242 3.368588 9 C s 273 -3.350614 10 C py
Vector 288 Occ=0.000000D+00 E= 3.759301D+00
MO Center= 7.3D-01, 7.7D-02, -3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.949230 6 C s 126 5.810688 5 C s
213 -4.961160 8 C s 184 4.733362 7 C s
242 4.745615 9 C s 271 -3.508374 10 C s
217 2.977662 8 C s 257 -2.801853 9 C dxy
43 -2.712385 2 C s 157 2.623931 6 C py
Vector 289 Occ=0.000000D+00 E= 3.775476D+00
MO Center= 8.7D-01, -6.6D-02, -9.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -6.490484 9 C s 188 6.336965 7 C s
219 -5.166085 8 C py 275 -4.016442 10 C s
126 -3.988894 5 C s 128 3.983634 5 C py
68 3.865248 3 C s 271 3.622021 10 C s
217 3.520201 8 C s 248 -3.499205 9 C py
Vector 290 Occ=0.000000D+00 E= 3.831375D+00
MO Center= -1.2D-01, -2.0D-02, 4.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.581078 7 C s 217 -8.882171 8 C s
242 8.914796 9 C s 213 -8.722244 8 C s
155 -8.581604 6 C s 271 -8.529964 10 C s
126 6.764187 5 C s 68 5.267914 3 C s
257 -4.394876 9 C dxy 156 -4.019621 6 C px
Vector 291 Occ=0.000000D+00 E= 3.851865D+00
MO Center= -1.1D+00, -2.5D-01, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.328033 7 C s 242 11.316709 9 C s
271 -11.269810 10 C s 155 -11.011878 6 C s
126 10.888400 5 C s 213 -10.771369 8 C s
257 -5.432180 9 C dxy 127 5.305692 5 C px
186 -5.142525 7 C py 214 5.054914 8 C px
Vector 292 Occ=0.000000D+00 E= 3.870419D+00
MO Center= -8.0D-01, -3.5D-01, 7.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.098335 5 C s 271 -11.811407 10 C s
155 -9.558549 6 C s 213 -9.329792 8 C s
184 9.088342 7 C s 242 9.010273 9 C s
127 7.629506 5 C px 273 -6.011335 10 C py
257 -4.953873 9 C dxy 214 4.192773 8 C px
Vector 293 Occ=0.000000D+00 E= 3.918377D+00
MO Center= -3.7D-01, -9.0D-01, 9.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.222126 10 C s 43 4.811455 2 C s
242 -4.099936 9 C s 126 -3.901787 5 C s
141 -3.600653 5 C dxy 83 -3.119881 3 C dxy
267 -3.009498 10 C s 184 -2.692702 7 C s
213 2.687770 8 C s 288 -2.547617 10 C dyy
Vector 294 Occ=0.000000D+00 E= 3.937335D+00
MO Center= 2.5D+00, 9.2D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.305777 10 C s 126 -1.460425 5 C s
242 -1.223450 9 C s 127 -0.924719 5 C px
83 -0.905889 3 C dxy 184 -0.832291 7 C s
213 0.836247 8 C s 70 -0.809485 3 C py
273 0.750361 10 C py 267 -0.730752 10 C s
Vector 295 Occ=0.000000D+00 E= 3.958724D+00
MO Center= 1.5D-01, -4.4D-01, 5.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.207489 6 C dxx 286 -2.187067 10 C dxy
43 -1.868845 2 C s 130 1.821442 5 C s
322 -1.765398 14 H s 157 1.724155 6 C py
228 1.714998 8 C dxy 185 1.646447 7 C px
188 -1.533207 7 C s 141 1.493898 5 C dxy
Vector 296 Occ=0.000000D+00 E= 3.972862D+00
MO Center= 2.0D+00, 8.7D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.422483 2 C s 271 -1.407704 10 C s
39 1.272974 2 C s 128 -1.141711 5 C py
126 1.019477 5 C s 362 -0.903892 18 H s
83 0.863870 3 C dxy 267 0.766886 10 C s
188 0.732707 7 C s 288 0.726560 10 C dyy
Vector 297 Occ=0.000000D+00 E= 3.981316D+00
MO Center= -2.0D-02, -3.5D-01, 1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.605185 5 C dxy 130 -3.233746 5 C s
68 -3.110813 3 C s 126 3.122114 5 C s
128 2.998846 5 C py 242 2.793125 9 C s
246 2.753159 9 C s 272 -2.700543 10 C px
157 2.376999 6 C py 352 2.381684 17 H s
Vector 298 Occ=0.000000D+00 E= 3.990369D+00
MO Center= 1.9D+00, 6.1D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.564451 10 C s 126 -2.179142 5 C s
68 1.394721 3 C s 39 -1.369289 2 C s
288 -1.235504 10 C dyy 83 -1.158993 3 C dxy
362 1.120449 18 H s 267 -1.054734 10 C s
130 1.010974 5 C s 242 -1.003406 9 C s
Vector 299 Occ=0.000000D+00 E= 4.000149D+00
MO Center= 6.0D-01, -4.0D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.690424 10 C s 126 -3.241061 5 C s
362 3.013695 18 H s 128 2.854595 5 C py
288 -2.840546 10 C dyy 83 -2.738939 3 C dxy
267 -2.511759 10 C s 39 -2.461479 2 C s
272 -1.957965 10 C px 140 1.876047 5 C dxx
Vector 300 Occ=0.000000D+00 E= 4.017042D+00
MO Center= 7.8D-01, 8.9D-01, 4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -2.283137 18 H s 155 2.128022 6 C s
288 2.129025 10 C dyy 271 -2.079970 10 C s
184 -1.976513 7 C s 128 -1.732721 5 C py
267 1.701345 10 C s 272 1.671217 10 C px
286 1.555342 10 C dxy 213 1.423975 8 C s
Vector 301 Occ=0.000000D+00 E= 4.021748D+00
MO Center= 6.1D-01, -6.6D-01, 5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.526481 6 C s 184 -2.288675 7 C s
362 -2.036917 18 H s 288 1.924117 10 C dyy
213 1.664828 8 C s 272 1.508087 10 C px
286 1.504008 10 C dxy 267 1.460373 10 C s
128 -1.447340 5 C py 242 -1.375989 9 C s
Vector 302 Occ=0.000000D+00 E= 4.068284D+00
MO Center= 1.1D+00, 6.1D-01, -6.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.826679 6 C s 126 -5.061171 5 C s
332 -4.211308 15 H s 184 -4.168284 7 C s
201 3.852245 7 C dyy 170 3.737545 6 C dxy
246 -3.350755 9 C s 322 3.359429 14 H s
180 2.806235 7 C s 97 -2.650574 4 O s
Vector 303 Occ=0.000000D+00 E= 4.084468D+00
MO Center= 7.6D-02, -3.8D-01, -1.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.382374 8 C s 342 3.403146 16 H s
43 -3.355475 2 C s 227 -3.272698 8 C dxx
209 -3.216451 8 C s 184 -2.670775 7 C s
126 -2.574785 5 C s 122 2.264047 5 C s
271 1.937666 10 C s 73 -1.868486 3 C px
Vector 304 Occ=0.000000D+00 E= 4.092755D+00
MO Center= 4.4D-01, -7.3D-02, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.508265 6 C s 322 3.015342 14 H s
170 2.837280 6 C dxy 271 -2.784269 10 C s
151 -2.698144 6 C s 43 -2.413085 2 C s
141 2.316975 5 C dxy 332 1.972752 15 H s
172 -1.939766 6 C dyy 257 -1.846266 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.109749D+00
MO Center= 2.7D-01, -2.4D-02, -1.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.933401 6 C s 126 -8.949779 5 C s
184 -7.212936 7 C s 213 6.722699 8 C s
242 -5.140254 9 C s 227 -3.963556 8 C dxx
342 3.806054 16 H s 68 3.649081 3 C s
209 -3.658221 8 C s 151 -3.556906 6 C s
Vector 306 Occ=0.000000D+00 E= 4.126134D+00
MO Center= 3.5D-01, -1.8D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.975674 8 C s 184 -8.660320 7 C s
242 -8.419952 9 C s 126 -7.557950 5 C s
155 7.331242 6 C s 271 5.374964 10 C s
214 -3.258463 8 C px 186 3.197420 7 C py
140 -3.103091 5 C dxx 238 3.031462 9 C s
Vector 307 Occ=0.000000D+00 E= 4.145078D+00
MO Center= 1.1D+00, 3.0D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.223991 10 C s 242 -7.449741 9 C s
126 -6.454027 5 C s 362 3.820144 18 H s
352 -3.705816 17 H s 288 -3.384481 10 C dyy
238 3.194633 9 C s 273 3.187086 10 C py
141 3.149006 5 C dxy 213 3.019170 8 C s
Vector 308 Occ=0.000000D+00 E= 4.155479D+00
MO Center= 4.4D-01, -2.2D-01, -3.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.727075 7 C s 271 -5.818332 10 C s
242 5.669594 9 C s 213 -5.161892 8 C s
155 -4.375266 6 C s 209 3.194765 8 C s
126 2.847562 5 C s 238 -2.832810 9 C s
243 -2.629886 9 C px 180 -2.474703 7 C s
Vector 309 Occ=0.000000D+00 E= 4.187089D+00
MO Center= -1.2D+00, -9.3D-01, 4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.339555 8 C s 184 -2.203198 7 C s
68 -1.987361 3 C s 140 -1.994284 5 C dxx
43 1.906744 2 C s 40 1.873806 2 C px
130 -1.619520 5 C s 74 1.572992 3 C py
217 -1.560397 8 C s 288 1.530346 10 C dyy
Vector 310 Occ=0.000000D+00 E= 4.206174D+00
MO Center= 1.0D+00, 5.1D-01, -7.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.396420 7 C s 271 -8.045477 10 C s
242 6.503876 9 C s 155 -5.854907 6 C s
217 5.667551 8 C s 213 -4.271170 8 C s
180 -3.780078 7 C s 131 3.534101 5 C px
130 3.503225 5 C s 267 3.397413 10 C s
Vector 311 Occ=0.000000D+00 E= 4.220771D+00
MO Center= -4.2D-01, -4.3D-01, 3.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.263772 8 C s 242 -3.573979 9 C s
217 -3.539631 8 C s 184 -2.847596 7 C s
130 -2.637082 5 C s 257 2.586952 9 C dxy
159 2.565040 6 C s 97 2.324047 4 O s
246 2.320824 9 C s 230 -2.108827 8 C dyy
Vector 312 Occ=0.000000D+00 E= 4.237756D+00
MO Center= 6.1D-01, -3.1D-01, 3.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.371874 9 C s 130 4.889160 5 C s
72 3.950634 3 C s 246 -3.876797 9 C s
126 -3.355087 5 C s 131 3.249550 5 C px
155 -2.776287 6 C s 188 -2.725902 7 C s
185 -2.665851 7 C px 215 2.182532 8 C py
Vector 313 Occ=0.000000D+00 E= 4.246020D+00
MO Center= -9.7D-01, -1.0D+00, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.866899 8 C s 184 -3.297564 7 C s
217 -3.311612 8 C s 72 3.048889 3 C s
39 -2.784169 2 C s 69 -2.753061 3 C px
140 2.697471 5 C dxx 271 2.643913 10 C s
40 2.451208 2 C px 151 -2.405277 6 C s
Vector 314 Occ=0.000000D+00 E= 4.258688D+00
MO Center= 4.6D-01, 2.5D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.100987 8 C s 215 2.997580 8 C py
244 2.785979 9 C py 140 -2.700118 5 C dxx
188 2.512827 7 C s 39 2.468908 2 C s
267 2.422342 10 C s 155 -2.384871 6 C s
275 -2.337487 10 C s 243 2.171969 9 C px
Vector 315 Occ=0.000000D+00 E= 4.318881D+00
MO Center= 4.5D-01, 1.6D-01, 1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.940695 5 C s 128 -3.851900 5 C py
185 -3.757473 7 C px 215 3.678611 8 C py
246 -3.417233 9 C s 272 3.186071 10 C px
156 -3.116018 6 C px 43 -3.032112 2 C s
141 2.977514 5 C dxy 243 2.986625 9 C px
Vector 316 Occ=0.000000D+00 E= 4.362345D+00
MO Center= 1.5D+00, 8.0D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.285024 5 C py 215 -5.096553 8 C py
185 4.771668 7 C px 188 -4.481973 7 C s
342 4.264303 16 H s 272 -4.238533 10 C px
244 -4.041324 9 C py 157 3.885688 6 C py
209 -3.686188 8 C s 332 -3.703962 15 H s
Vector 317 Occ=0.000000D+00 E= 4.428684D+00
MO Center= 7.5D-01, -5.6D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.240044 5 C py 272 -5.795112 10 C px
157 4.210607 6 C py 243 -4.139863 9 C px
185 4.058756 7 C px 215 -3.778938 8 C py
242 3.776859 9 C s 156 3.596812 6 C px
332 3.402232 15 H s 141 2.989154 5 C dxy
Vector 318 Occ=0.000000D+00 E= 4.478216D+00
MO Center= 1.5D+00, 2.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.243276 17 H s 362 -6.938108 18 H s
170 6.559005 6 C dxy 288 5.762915 10 C dyy
257 5.440190 9 C dxy 184 4.829561 7 C s
322 4.811161 14 H s 155 -4.668380 6 C s
332 -4.102546 15 H s 188 -3.576145 7 C s
Vector 319 Occ=0.000000D+00 E= 4.527751D+00
MO Center= 4.3D-01, 2.8D-01, 9.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.038668 5 C s 213 -5.008285 8 C s
322 -4.684728 14 H s 180 -4.578953 7 C s
68 -4.434448 3 C s 151 4.409772 6 C s
122 -4.258937 5 C s 230 4.234246 8 C dyy
143 -4.132131 5 C dyy 169 4.122513 6 C dxx
Vector 320 Occ=0.000000D+00 E= 4.588378D+00
MO Center= 3.6D-01, -1.8D-01, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.344342 10 C s 126 7.652399 5 C s
155 -6.673461 6 C s 143 -5.520288 5 C dyy
242 5.379331 9 C s 342 -5.365877 16 H s
170 5.077270 6 C dxy 43 4.802931 2 C s
184 4.544407 7 C s 227 4.563484 8 C dxx
Vector 321 Occ=0.000000D+00 E= 4.684498D+00
MO Center= 1.4D+00, 7.8D-01, -8.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.837339 7 C s 362 2.846317 18 H s
271 -2.371798 10 C s 246 -1.956745 9 C s
288 -1.928551 10 C dyy 277 1.640958 10 C py
188 1.557135 7 C s 332 -1.560447 15 H s
213 1.514631 8 C s 286 -1.487183 10 C dxy
Vector 322 Occ=0.000000D+00 E= 4.700109D+00
MO Center= 1.8D+00, -7.6D-02, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.490209 5 C s 242 2.745886 9 C s
131 2.654603 5 C px 170 2.603350 6 C dxy
155 -2.346913 6 C s 322 2.247372 14 H s
213 2.074435 8 C s 72 1.837254 3 C s
188 -1.825087 7 C s 217 1.794060 8 C s
Vector 323 Occ=0.000000D+00 E= 4.755563D+00
MO Center= 1.5D-01, -3.7D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.627794 2 C s 131 4.439334 5 C px
155 3.664223 6 C s 246 -3.481989 9 C s
159 -3.394740 6 C s 271 3.229799 10 C s
73 3.048277 3 C px 74 2.975441 3 C py
126 -2.921157 5 C s 170 -2.742963 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.955587D+00
MO Center= 2.1D-01, -6.3D-02, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.584358 5 C s 43 -3.535289 2 C s
217 3.303921 8 C s 188 -2.952781 7 C s
72 2.644338 3 C s 131 2.488253 5 C px
123 -2.258720 5 C px 126 1.956154 5 C s
122 -1.819940 5 C s 218 -1.762815 8 C px
Vector 325 Occ=0.000000D+00 E= 5.059209D+00
MO Center= -1.6D+00, -1.6D+00, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.679141 9 C s 126 -1.246486 5 C s
38 1.155250 2 C pz 271 1.094447 10 C s
188 -1.046804 7 C s 43 1.030484 2 C s
219 0.941996 8 C py 302 0.918307 12 H s
130 -0.902864 5 C s 74 0.883875 3 C py
Vector 326 Occ=0.000000D+00 E= 5.067941D+00
MO Center= -2.1D+00, 5.9D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.619508 5 C s 43 1.569727 2 C s
96 -1.533411 4 O pz 92 1.221348 4 O pz
126 1.222760 5 C s 100 1.079352 4 O pz
75 0.922784 3 C pz 246 0.892830 9 C s
72 -0.857788 3 C s 188 0.783972 7 C s
Vector 327 Occ=0.000000D+00 E= 5.090742D+00
MO Center= 1.8D+00, 8.5D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.902388 10 C dxy 128 1.823118 5 C py
141 1.768863 5 C dxy 155 -1.604201 6 C s
217 -1.585735 8 C s 180 -1.414509 7 C s
272 -1.420700 10 C px 182 1.396562 7 C py
124 1.343264 5 C py 218 1.336406 8 C px
Vector 328 Occ=0.000000D+00 E= 5.101192D+00
MO Center= 1.9D+00, 9.4D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.911819 9 C py 259 -1.910041 9 C dyy
68 1.653191 3 C s 238 -1.628476 9 C s
362 -1.618379 18 H s 217 -1.591104 8 C s
170 1.580599 6 C dxy 209 1.560826 8 C s
352 1.544952 17 H s 246 1.507500 9 C s
Vector 329 Occ=0.000000D+00 E= 5.125480D+00
MO Center= 2.2D-01, -4.2D-01, -1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.991466 2 C s 130 -2.880756 5 C s
74 2.699758 3 C py 332 1.979489 15 H s
217 -1.937217 8 C s 277 1.864902 10 C py
201 -1.832091 7 C dyy 73 1.762028 3 C px
190 -1.676647 7 C py 188 1.525470 7 C s
Vector 330 Occ=0.000000D+00 E= 5.145865D+00
MO Center= -1.8D+00, -1.2D+00, -4.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.964286 5 C s 271 -1.819954 10 C s
39 1.489877 2 C s 246 1.495633 9 C s
68 -1.479261 3 C s 141 1.466096 5 C dxy
275 1.419851 10 C s 83 1.356588 3 C dxy
131 -1.293588 5 C px 217 -1.274959 8 C s
Vector 331 Occ=0.000000D+00 E= 5.234574D+00
MO Center= 2.1D+00, 5.8D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.143982 8 C dxx 257 -4.866904 9 C dxy
201 4.744602 7 C dyy 342 4.218097 16 H s
170 3.880149 6 C dxy 352 -3.880213 17 H s
332 -3.833854 15 H s 68 3.560212 3 C s
288 -3.440700 10 C dyy 180 3.109475 7 C s
Vector 332 Occ=0.000000D+00 E= 5.291196D+00
MO Center= 1.4D+00, 6.6D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.669699 7 C px 43 2.601325 2 C s
199 2.473150 7 C dxy 228 -2.482114 8 C dxy
211 2.407989 8 C py 246 -2.379314 9 C s
124 -2.328945 5 C py 152 -2.225696 6 C px
141 -2.168588 5 C dxy 268 2.143245 10 C px
Vector 333 Occ=0.000000D+00 E= 5.404971D+00
MO Center= -1.4D+00, 3.6D-01, 1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.768109 2 C s 141 4.677705 5 C dxy
74 3.275969 3 C py 73 3.092281 3 C px
130 -2.971852 5 C s 83 2.501062 3 C dxy
69 -2.471305 3 C px 127 -2.425251 5 C px
217 -2.400297 8 C s 155 2.111184 6 C s
Vector 334 Occ=0.000000D+00 E= 5.707433D+00
MO Center= -2.7D+00, -1.3D+00, 4.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.589779 2 C s 70 1.949103 3 C py
127 1.870479 5 C px 69 1.770384 3 C px
82 1.572096 3 C dxx 217 -1.527320 8 C s
72 1.283422 3 C s 36 1.159240 2 C px
8 1.121188 1 O py 271 -1.053884 10 C s
Vector 335 Occ=0.000000D+00 E= 5.994002D+00
MO Center= -3.0D+00, -1.5D+00, 8.7D-03, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.845705 8 C s 72 1.704672 3 C s
292 -1.582871 11 H s 7 -1.462085 1 O px
8 1.207827 1 O py 25 -1.048984 1 O dxy
276 1.018336 10 C px 160 0.978797 6 C px
3 0.920156 1 O px 275 0.896315 10 C s
Vector 336 Occ=0.000000D+00 E= 6.274643D+00
MO Center= -1.8D+00, 5.2D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.671497 3 C dxy 143 2.358126 5 C dyy
65 2.326726 3 C px 155 2.038101 6 C s
66 -1.777109 3 C py 95 -1.758654 4 O py
94 1.627958 4 O px 64 -1.601251 3 C s
170 -1.592980 6 C dxy 257 1.469332 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.815195D+00
MO Center= -2.1D+00, 7.1D-01, 3.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.413693 4 O dxz 109 1.285256 4 O dyz
43 -1.093302 2 C s 39 -0.968383 2 C s
113 -0.757086 4 O dxz 115 -0.692001 4 O dyz
130 0.646875 5 C s 14 0.545015 1 O s
68 0.518293 3 C s 188 -0.449998 7 C s
Vector 338 Occ=0.000000D+00 E= 6.883569D+00
MO Center= -2.4D+00, 2.7D-02, 1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.835725 8 C s 83 -1.001478 3 C dxy
106 -0.971251 4 O dxy 39 -0.885816 2 C s
275 -0.858011 10 C s 155 0.852747 6 C s
130 0.827423 5 C s 110 0.736537 4 O dzz
160 -0.700651 6 C px 69 -0.693787 3 C px
Vector 339 Occ=0.000000D+00 E= 6.967076D+00
MO Center= -2.8D+00, -9.4D-01, 2.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.092493 8 C s 83 1.075744 3 C dxy
43 1.063114 2 C s 22 -0.934782 1 O dyz
130 -0.934761 5 C s 39 0.890346 2 C s
141 0.806088 5 C dxy 126 0.732167 5 C s
69 -0.717958 3 C px 106 0.651621 4 O dxy
Vector 340 Occ=0.000000D+00 E= 7.030846D+00
MO Center= -2.4D+00, -1.0D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.180924 4 O dyz 107 -1.009533 4 O dxz
115 -0.854210 4 O dyz 20 -0.846004 1 O dxz
126 0.801241 5 C s 69 -0.784989 3 C px
113 0.739100 4 O dxz 127 -0.732728 5 C px
246 0.633688 9 C s 26 0.590595 1 O dxz
Vector 341 Occ=0.000000D+00 E= 7.057421D+00
MO Center= -2.7D+00, -8.7D-01, 3.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.150915 5 C px 19 -1.046190 1 O dxy
69 0.987237 3 C px 20 0.929048 1 O dxz
130 0.918681 5 C s 109 0.882213 4 O dyz
43 -0.877083 2 C s 246 -0.860639 9 C s
55 -0.773904 2 C dxz 126 -0.776029 5 C s
Vector 342 Occ=0.000000D+00 E= 7.128979D+00
MO Center= -3.0D+00, -1.5D+00, -6.5D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.082418 1 O s 22 -1.396401 1 O dyz
39 1.166428 2 C s 68 -1.138520 3 C s
292 -1.123428 11 H s 28 1.041711 1 O dyz
20 -0.988695 1 O dxz 12 0.979440 1 O py
26 0.792306 1 O dxz 217 0.776934 8 C s
Vector 343 Occ=0.000000D+00 E= 7.268909D+00
MO Center= -2.9D+00, -1.3D+00, -2.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.764837 1 O s 97 2.594633 4 O s
70 -2.026745 3 C py 39 -1.951696 2 C s
271 1.771432 10 C s 128 1.481216 5 C py
130 1.464275 5 C s 188 -1.336855 7 C s
131 1.225898 5 C px 68 1.183284 3 C s
Vector 344 Occ=0.000000D+00 E= 7.305123D+00
MO Center= -2.2D+00, 4.6D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.505099 4 O s 271 2.765768 10 C s
39 -2.694885 2 C s 85 -2.457840 3 C dyy
70 -2.436787 3 C py 98 1.998698 4 O px
128 1.851621 5 C py 35 1.682384 2 C s
10 -1.671584 1 O s 127 -1.431654 5 C px
Vector 345 Occ=0.000000D+00 E= 7.346520D+00
MO Center= -2.1D+00, 5.6D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.300509 4 O s 82 -2.855613 3 C dxx
43 -2.691102 2 C s 126 -2.335456 5 C s
141 2.238697 5 C dxy 99 -2.135152 4 O py
74 -1.969684 3 C py 170 1.666315 6 C dxy
130 1.567525 5 C s 64 -1.336211 3 C s
Vector 346 Occ=0.000000D+00 E= 7.488631D+00
MO Center= -3.1D+00, -1.7D+00, -1.1D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.928383 11 H s 11 1.710095 1 O px
72 1.449035 3 C s 246 -1.340634 9 C s
130 1.207500 5 C s 19 -1.146100 1 O dxy
25 1.149416 1 O dxy 26 1.063850 1 O dxz
20 -1.009375 1 O dxz 12 -0.998738 1 O py
Vector 347 Occ=0.000000D+00 E= 8.558486D+00
MO Center= 1.7D+00, 5.6D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.363970 8 C s 238 3.065315 9 C s
180 3.008281 7 C s 151 2.974303 6 C s
267 2.947546 10 C s 122 2.321591 5 C s
213 2.311120 8 C s 126 2.083485 5 C s
155 1.835582 6 C s 184 1.838245 7 C s
Vector 348 Occ=0.000000D+00 E= 8.690902D+00
MO Center= 1.5D+00, 5.3D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.666620 7 C s 267 -3.590294 10 C s
151 3.422701 6 C s 238 -3.427438 9 C s
184 2.764153 7 C s 242 -2.608589 9 C s
271 -2.464588 10 C s 155 2.358137 6 C s
284 1.653096 10 C dzz 195 -1.641748 7 C dyy
Vector 349 Occ=0.000000D+00 E= 8.703898D+00
MO Center= 1.3D+00, 4.6D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.457505 5 C s 209 -3.728406 8 C s
126 3.337553 5 C s 213 -3.109102 8 C s
217 -2.371801 8 C s 151 2.357618 6 C s
267 2.187436 10 C s 139 -2.047756 5 C dzz
134 -2.016316 5 C dxx 137 -2.007710 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.814060D+00
MO Center= -1.6D+00, -1.4D+00, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.725568 2 C s 35 5.486337 2 C s
47 -3.056699 2 C dxx 52 -3.069467 2 C dzz
50 -3.030632 2 C dyy 53 -2.934083 2 C dxx
58 -2.894083 2 C dzz 56 -2.821918 2 C dyy
43 2.635547 2 C s 217 2.502713 8 C s
Vector 351 Occ=0.000000D+00 E= 8.854863D+00
MO Center= -1.1D+00, -1.7D-01, 1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.983469 3 C s 64 5.872379 3 C s
79 -2.903049 3 C dyy 76 -2.866114 3 C dxx
81 -2.863836 3 C dzz 85 -2.473304 3 C dyy
87 -2.368464 3 C dzz 82 -2.309795 3 C dxx
35 1.992205 2 C s 43 1.953426 2 C s
Vector 352 Occ=0.000000D+00 E= 8.940761D+00
MO Center= 1.6D+00, 4.3D-01, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.294117 9 C s 217 5.668231 8 C s
155 5.384112 6 C s 246 -5.293426 9 C s
213 -4.212236 8 C s 275 -3.910328 10 C s
130 3.816823 5 C s 126 -3.696258 5 C s
238 3.190640 9 C s 131 2.999318 5 C px
Vector 353 Occ=0.000000D+00 E= 8.944538D+00
MO Center= 1.4D+00, 6.0D-01, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.780626 8 C s 184 5.951980 7 C s
188 -5.712916 7 C s 130 5.553787 5 C s
271 5.022037 10 C s 213 -4.669067 8 C s
126 -4.456573 5 C s 159 -4.079734 6 C s
68 3.511456 3 C s 190 3.169575 7 C py
Vector 354 Occ=0.000000D+00 E= 9.056135D+00
MO Center= 1.3D+00, 5.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.153004 5 C s 155 -6.821450 6 C s
271 -6.448981 10 C s 184 6.249532 7 C s
242 6.029715 9 C s 213 -5.632783 8 C s
68 -2.574787 3 C s 151 -2.399381 6 C s
180 2.319239 7 C s 267 -2.329927 10 C s
Vector 355 Occ=0.000000D+00 E= 1.777138D+01
MO Center= -3.0D+00, -1.4D+00, -5.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.219570 1 O s 10 5.792792 1 O s
43 3.251050 2 C s 14 -3.148505 1 O s
18 -3.094862 1 O dxx 21 -3.092634 1 O dyy
23 -3.103482 1 O dzz 93 -2.700992 4 O s
97 -2.709336 4 O s 24 -2.559045 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.782906D+01
MO Center= -2.2D+00, 4.6D-01, 2.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.052648 4 O s 97 6.974477 4 O s
43 3.645947 2 C s 105 -3.105431 4 O dxx
108 -3.100978 4 O dyy 110 -3.097837 4 O dzz
6 2.794735 1 O s 116 -2.665629 4 O dzz
111 -2.610906 4 O dxx 114 -2.613026 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.450323D+01
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.760287 7 C s 151 2.668900 6 C s
242 2.682003 9 C s 238 2.657199 9 C s
180 2.637111 7 C s 209 2.614917 8 C s
267 2.445521 10 C s 155 2.238344 6 C s
39 2.103235 2 C s 271 2.081261 10 C s
Vector 358 Occ=0.000000D+00 E= 3.554202D+01
MO Center= -2.3D-01, -5.7D-01, 9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.637020 2 C s 213 -4.523038 8 C s
217 4.441756 8 C s 68 4.387699 3 C s
35 4.059163 2 C s 43 3.761755 2 C s
159 -3.337846 6 C s 31 -3.197005 2 C s
209 -3.090452 8 C s 64 2.814128 3 C s
Vector 359 Occ=0.000000D+00 E= 3.568230D+01
MO Center= -1.8D-01, -2.1D-01, 8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.914350 2 C s 68 -5.636404 3 C s
155 -4.013119 6 C s 217 -3.446036 8 C s
213 3.418317 8 C s 35 2.607448 2 C s
31 -2.593228 2 C s 64 -2.530745 3 C s
209 2.451032 8 C s 60 2.371474 3 C s
Vector 360 Occ=0.000000D+00 E= 3.581309D+01
MO Center= 2.2D+00, 5.3D-01, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.742548 9 C s 184 -5.783030 7 C s
238 4.101642 9 C s 180 -3.754812 7 C s
246 -3.644258 9 C s 234 -3.358615 9 C s
176 2.979981 7 C s 256 -2.690772 9 C dxx
155 2.569935 6 C s 188 2.492146 7 C s
Vector 361 Occ=0.000000D+00 E= 3.591299D+01
MO Center= 9.1D-01, 3.1D-02, -6.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.210825 8 C s 271 6.038670 10 C s
188 -4.970897 7 C s 184 4.578654 7 C s
43 -4.342127 2 C s 130 4.031892 5 C s
267 3.765823 10 C s 155 -3.745028 6 C s
213 -3.285807 8 C s 263 -3.169660 10 C s
Vector 362 Occ=0.000000D+00 E= 3.600374D+01
MO Center= 4.8D-01, 5.7D-01, 1.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.318374 8 C s 130 6.990472 5 C s
213 -5.313450 8 C s 246 -4.619326 9 C s
126 -4.581851 5 C s 159 -4.409278 6 C s
275 -4.426467 10 C s 72 3.764645 3 C s
155 3.670486 6 C s 242 3.662531 9 C s
Vector 363 Occ=0.000000D+00 E= 3.617151D+01
MO Center= 4.6D-01, 2.1D-01, -7.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.049517 5 C s 217 -5.263953 8 C s
122 4.251406 5 C s 68 -3.868092 3 C s
118 -3.184510 5 C s 143 -2.778523 5 C dyy
130 -2.570951 5 C s 267 2.562051 10 C s
151 2.522939 6 C s 159 2.280414 6 C s
Vector 364 Occ=0.000000D+00 E= 3.663223D+01
MO Center= 1.2D+00, 4.0D-01, -9.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.260849 5 C s 155 -4.973434 6 C s
271 -4.651396 10 C s 68 -3.966557 3 C s
184 3.836647 7 C s 242 3.696904 9 C s
267 -3.685409 10 C s 180 3.538380 7 C s
238 3.281046 9 C s 151 -3.223335 6 C s
Vector 365 Occ=0.000000D+00 E= 6.740290D+01
MO Center= -3.1D+00, -1.6D+00, -9.7D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.140286 1 O s 6 5.289525 1 O s
2 -4.303702 1 O s 43 4.298791 2 C s
14 -3.654276 1 O s 1 2.681786 1 O s
24 -2.486147 1 O dxx 27 -2.457484 1 O dyy
29 -2.441407 1 O dzz 18 -2.333582 1 O dxx
Vector 366 Occ=0.000000D+00 E= 6.749858D+01
MO Center= -2.1D+00, 7.2D-01, 3.0D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.486574 4 O s 93 5.103372 4 O s
89 -4.312058 4 O s 43 3.278819 2 C s
88 2.683387 4 O s 116 -2.588340 4 O dzz
111 -2.549986 4 O dxx 114 -2.549342 4 O dyy
105 -2.351637 4 O dxx 108 -2.350477 4 O dyy
center of mass
--------------
x = -0.04812068 y = 0.01601606 z = 0.00109937
moments of inertia (a.u.)
------------------
755.648371170078 -590.625580873908 157.299726547494
-590.625580873908 2055.924495340448 6.687216612012
157.299726547494 6.687216612012 2753.013934021869
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.417509 0.600190 0.600190 0.217128
1 0 1 0 -0.098921 0.281403 0.281403 -0.661726
1 0 0 1 0.230586 -0.104718 -0.104718 0.440021
2 2 0 0 -44.532961 -572.033792 -572.033792 1099.534623
2 1 1 0 -0.645583 -160.260718 -160.260718 319.875852
2 1 0 1 -2.625809 43.546583 43.546583 -89.718976
2 0 2 0 -42.234925 -228.699131 -228.699131 415.163338
2 0 1 1 -1.027009 2.455969 2.455969 -5.938947
2 0 0 2 -45.264959 -32.101676 -32.101676 18.938393
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.850916 -3.175996 -0.191430 0.004096 -0.000855 -0.004857
2 C -3.320279 -2.957026 0.550462 -0.007183 -0.001579 -0.001033
3 C -2.360208 -0.223091 0.364185 0.002160 0.003257 0.000643
4 O -3.908662 1.458892 0.589179 0.003208 -0.001474 0.000478
5 C 0.373524 0.349589 0.040243 -0.003042 0.000041 -0.000711
6 C 1.135444 2.887992 0.085695 0.002568 0.002249 -0.000084
7 C 3.658437 3.520188 -0.205834 -0.000132 -0.000180 0.000011
8 C 5.459565 1.624826 -0.539155 0.000290 -0.000028 -0.000122
9 C 4.726589 -0.898950 -0.579663 -0.000387 0.000587 0.000216
10 C 2.194832 -1.537461 -0.295293 0.001796 -0.001280 -0.000515
11 H -6.759708 -1.776189 0.553550 -0.001426 -0.000409 0.003145
12 H -2.243339 -4.281631 -0.592889 -0.000561 -0.001692 0.001646
13 H -3.015748 -3.501623 2.539118 0.001372 0.001301 0.000778
14 H -0.314386 4.304879 0.349899 -0.001964 -0.000539 0.000194
15 H 4.233222 5.482291 -0.173675 0.000204 0.000513 0.000020
16 H 7.430515 2.118798 -0.766328 0.000275 0.000146 -0.000004
17 H 6.123333 -2.368753 -0.839934 0.000221 -0.000375 -0.000079
18 H 1.632429 -3.499063 -0.335551 -0.001496 0.000316 0.000275
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 61.19 |
----------------------------------------
| WALL | 0.04 | 61.42 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -460.26074655 -4.1D-04 0.00425 0.00085 0.02196 0.06614 2398.5
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 1.40032 -0.00197
2 Stretch 1 11 0.96716 0.00168
3 Stretch 2 3 1.53651 0.00425
4 Stretch 2 12 1.08728 -0.00012
5 Stretch 2 13 1.10294 0.00060
6 Stretch 3 4 1.21566 -0.00320
7 Stretch 3 5 1.48794 -0.00123
8 Stretch 5 6 1.40268 0.00151
9 Stretch 5 10 1.39914 0.00026
10 Stretch 6 7 1.38501 0.00020
11 Stretch 6 14 1.08182 0.00105
12 Stretch 7 8 1.39482 0.00070
13 Stretch 7 15 1.08207 0.00055
14 Stretch 8 9 1.39087 0.00092
15 Stretch 8 16 1.08194 0.00030
16 Stretch 9 10 1.38987 0.00041
17 Stretch 9 17 1.08177 0.00043
18 Stretch 10 18 1.08007 0.00010
19 Bend 1 2 3 112.09445 0.00157
20 Bend 1 2 12 106.97139 -0.00119
21 Bend 1 2 13 112.68154 0.00063
22 Bend 2 1 11 107.32964 0.00002
23 Bend 2 3 4 117.40217 0.00005
24 Bend 2 3 5 121.37459 0.00142
25 Bend 3 2 12 113.45363 0.00035
26 Bend 3 2 13 105.00629 -0.00116
27 Bend 3 5 6 118.19876 -0.00017
28 Bend 3 5 10 122.61434 0.00008
29 Bend 4 3 5 121.16425 -0.00146
30 Bend 5 6 7 120.43061 -0.00002
31 Bend 5 6 14 117.52155 -0.00094
32 Bend 5 10 9 120.28085 -0.00016
33 Bend 5 10 18 119.90937 -0.00076
34 Bend 6 5 10 119.18645 0.00009
35 Bend 6 7 8 119.94077 -0.00020
36 Bend 6 7 15 120.06569 0.00013
37 Bend 7 6 14 122.04768 0.00096
38 Bend 7 8 9 120.12258 0.00010
39 Bend 7 8 16 119.93663 -0.00009
40 Bend 8 7 15 119.99352 0.00008
41 Bend 8 9 10 120.03815 0.00019
42 Bend 8 9 17 120.11943 -0.00004
43 Bend 9 8 16 119.94078 -0.00001
44 Bend 9 10 18 119.80975 0.00091
45 Bend 10 9 17 119.84196 -0.00015
46 Bend 12 2 13 106.61339 -0.00021
47 Torsion 1 2 3 4 27.49829 0.00072
48 Torsion 1 2 3 5 -155.26390 0.00073
49 Torsion 2 3 5 6 -175.02763 0.00001
50 Torsion 2 3 5 10 4.72439 0.00000
51 Torsion 3 2 1 11 -43.40333 -0.00074
52 Torsion 3 5 6 7 179.96166 -0.00001
53 Torsion 3 5 6 14 -0.18083 -0.00001
54 Torsion 3 5 10 9 -179.75155 0.00002
55 Torsion 3 5 10 18 0.30806 -0.00001
56 Torsion 4 3 2 12 148.79825 0.00059
57 Torsion 4 3 2 13 -95.16385 -0.00020
58 Torsion 4 3 5 6 2.10644 0.00007
59 Torsion 4 3 5 10 -178.14154 0.00006
60 Torsion 5 3 2 12 -33.96394 0.00060
61 Torsion 5 3 2 13 82.07396 -0.00019
62 Torsion 5 6 7 8 -0.20473 -0.00000
63 Torsion 5 6 7 15 179.84576 0.00000
64 Torsion 5 10 9 8 -0.19230 -0.00001
65 Torsion 5 10 9 17 -179.94597 -0.00000
66 Torsion 6 5 10 9 -0.00189 0.00001
67 Torsion 6 5 10 18 -179.94227 -0.00002
68 Torsion 6 7 8 9 0.00875 -0.00001
69 Torsion 6 7 8 16 -179.98198 0.00001
70 Torsion 7 6 5 10 0.20092 0.00000
71 Torsion 7 8 9 10 0.18968 0.00001
72 Torsion 7 8 9 17 179.94266 0.00000
73 Torsion 8 7 6 14 179.94436 0.00000
74 Torsion 8 9 10 18 179.74815 0.00001
75 Torsion 9 8 7 15 179.95829 -0.00001
76 Torsion 10 5 6 14 -179.94158 -0.00000
77 Torsion 10 9 8 16 -179.81960 0.00000
78 Torsion 11 1 2 12 -168.36284 -0.00136
79 Torsion 11 1 2 13 74.79508 -0.00071
80 Torsion 14 6 7 15 -0.00515 0.00001
81 Torsion 15 7 8 16 -0.03243 0.00000
82 Torsion 16 8 9 17 -0.06662 -0.00001
83 Torsion 17 9 10 18 -0.00552 0.00002
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.98488E-07
Largest S eigenvalue : 5.95808E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.98D-07 2.14D-06 3.01D-06 5.96D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 2402.8
Time prior to 1st pass: 2402.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2605834935 -9.43D+02 2.73D-04 3.79D-03 2430.2
d= 0,ls=0.0,diis 2 -460.2611674726 -5.84D-04 3.73D-05 6.05D-05 2464.3
d= 0,ls=0.0,diis 3 -460.2611651704 2.30D-06 2.03D-05 1.04D-04 2497.7
d= 0,ls=0.0,diis 4 -460.2611744318 -9.26D-06 5.55D-06 7.29D-06 2531.2
d= 0,ls=0.0,diis 5 -460.2611749565 -5.25D-07 2.03D-06 1.62D-06 2566.2
Total DFT energy = -460.261174956451
One electron energy = -1581.766375423261
Coulomb energy = 702.018593916397
Exchange-Corr. energy = -63.632658486627
Nuclear repulsion energy = 483.119265037040
Numeric. integr. density = 71.999951667235
Total iterative time = 163.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913557D+01
MO Center= -3.1D+00, -1.7D+00, -7.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552705 1 O s 2 0.463312 1 O s
10 0.034479 1 O s 43 0.026947 2 C s
Vector 2 Occ=2.000000D+00 E=-1.913282D+01
MO Center= -2.1D+00, 7.6D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552674 4 O s 89 0.463329 4 O s
97 0.042101 4 O s
Vector 3 Occ=2.000000D+00 E=-1.027728D+01
MO Center= -1.3D+00, -1.2D-01, 1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565230 3 C s 60 0.452988 3 C s
68 0.060339 3 C s 64 0.034096 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023765D+01
MO Center= -1.8D+00, -1.6D+00, 2.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565292 2 C s 31 0.452965 2 C s
39 0.069020 2 C s 43 0.038299 2 C s
35 0.030133 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020682D+01
MO Center= 2.9D-01, 8.8D-02, 1.7D-03, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.536291 5 C s 118 0.429440 5 C s
262 0.177324 10 C s 263 0.142062 10 C s
126 0.050265 5 C s 217 -0.035141 8 C s
122 0.033981 5 C s 130 -0.033465 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020589D+01
MO Center= 1.1D+00, -7.1D-01, -1.4D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.535901 10 C s 263 0.429226 10 C s
117 -0.177401 5 C s 118 -0.142035 5 C s
271 0.038605 10 C s 267 0.038224 10 C s
217 0.034457 8 C s 188 -0.029166 7 C s
130 0.027871 5 C s 233 0.027333 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020336D+01
MO Center= 2.9D+00, 8.5D-01, -2.8D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561980 8 C s 205 0.450271 8 C s
213 0.052991 8 C s 217 -0.050366 8 C s
233 0.049697 9 C s 234 0.039914 9 C s
209 0.037171 8 C s 130 -0.033146 5 C s
175 0.032785 7 C s 176 0.026364 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020003D+01
MO Center= 2.5D+00, -4.7D-01, -3.0D-01, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562095 9 C s 234 0.450325 9 C s
242 0.050710 9 C s 204 -0.049255 8 C s
205 -0.039381 8 C s 238 0.036988 9 C s
217 0.032460 8 C s 262 -0.028000 10 C s
Vector 9 Occ=2.000000D+00 E=-1.019898D+01
MO Center= 9.5D-01, 1.6D+00, 2.2D-03, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.484906 6 C s 147 0.388485 6 C s
175 0.288784 7 C s 176 0.231459 7 C s
155 0.036201 6 C s 151 0.034358 6 C s
217 0.026577 8 C s 184 0.026332 7 C s
Vector 10 Occ=2.000000D+00 E=-1.019829D+01
MO Center= 1.6D+00, 1.8D+00, -7.0D-02, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.484523 7 C s 176 0.388126 7 C s
146 -0.289535 6 C s 147 -0.231825 6 C s
184 0.045048 7 C s 180 0.032892 7 C s
217 0.030036 8 C s 188 -0.029775 7 C s
246 0.029149 9 C s 204 -0.028039 8 C s
Vector 11 Occ=2.000000D+00 E=-1.069584D+00
MO Center= -2.0D+00, 8.6D-02, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.420020 4 O s 97 0.293105 4 O s
6 0.206864 1 O s 64 0.205367 3 C s
89 -0.144745 4 O s 10 0.131093 1 O s
35 0.103502 2 C s 88 -0.093987 4 O s
60 -0.089805 3 C s 68 0.080981 3 C s
Vector 12 Occ=2.000000D+00 E=-1.029652D+00
MO Center= -2.7D+00, -1.1D+00, 8.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.469253 1 O s 10 0.295461 1 O s
93 -0.224668 4 O s 2 -0.157434 1 O s
97 -0.157474 4 O s 35 0.122100 2 C s
1 -0.102077 1 O s 291 0.080674 11 H s
64 -0.077296 3 C s 89 0.076734 4 O s
Vector 13 Occ=2.000000D+00 E=-8.835008D-01
MO Center= 1.4D+00, 4.5D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.219998 10 C s 122 0.218144 5 C s
151 0.204647 6 C s 209 0.203319 8 C s
238 0.200236 9 C s 180 0.193573 7 C s
118 -0.082665 5 C s 126 0.081459 5 C s
263 -0.079871 10 C s 234 -0.075396 9 C s
Vector 14 Occ=2.000000D+00 E=-7.899027D-01
MO Center= 9.5D-01, 2.8D-01, -6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.264535 5 C s 209 -0.252909 8 C s
180 -0.186597 7 C s 64 0.157172 3 C s
267 0.143121 10 C s 238 -0.121212 9 C s
93 -0.112740 4 O s 35 0.108673 2 C s
97 -0.103769 4 O s 118 -0.099126 5 C s
Vector 15 Occ=2.000000D+00 E=-7.726010D-01
MO Center= 1.5D+00, 5.0D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278529 6 C s 238 -0.272424 9 C s
267 -0.223004 10 C s 180 0.220086 7 C s
242 -0.104199 9 C s 147 -0.102975 6 C s
234 0.101394 9 C s 155 0.097156 6 C s
263 0.082392 10 C s 176 -0.081831 7 C s
Vector 16 Occ=2.000000D+00 E=-7.268659D-01
MO Center= -9.8D-01, -8.5D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.354607 2 C s 64 0.169681 3 C s
6 -0.153108 1 O s 209 0.140597 8 C s
31 -0.123414 2 C s 10 -0.110828 1 O s
267 -0.109976 10 C s 43 -0.107305 2 C s
39 0.104771 2 C s 66 -0.101753 3 C py
Vector 17 Occ=2.000000D+00 E=-6.479259D-01
MO Center= 7.6D-01, 1.7D-01, -5.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.229195 8 C s 122 0.181689 5 C s
267 -0.170321 10 C s 64 0.160459 3 C s
35 -0.142381 2 C s 180 -0.130494 7 C s
43 0.111779 2 C s 65 0.104556 3 C px
151 -0.102270 6 C s 123 -0.093924 5 C px
Vector 18 Occ=2.000000D+00 E=-6.289075D-01
MO Center= 1.3D+00, 4.0D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.223053 9 C s 151 0.220075 6 C s
180 -0.186500 7 C s 267 -0.184225 10 C s
124 0.133314 5 C py 211 -0.127649 8 C py
120 0.094595 5 C py 207 -0.091625 8 C py
268 0.088470 10 C px 181 -0.085557 7 C px
Vector 19 Occ=2.000000D+00 E=-5.767146D-01
MO Center= -4.1D-02, -1.5D-01, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.231458 3 C s 93 -0.134270 4 O s
97 -0.126116 4 O s 123 -0.123323 5 C px
7 -0.115845 1 O px 122 -0.109564 5 C s
238 0.109080 9 C s 37 0.105417 2 C py
153 0.102003 6 C py 209 -0.099254 8 C s
Vector 20 Occ=2.000000D+00 E=-5.490987D-01
MO Center= -2.4D-01, -2.5D-01, 4.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.201013 2 C s 37 -0.127817 2 C py
74 0.121563 3 C py 8 -0.112335 1 O py
73 0.100382 3 C px 66 0.099831 3 C py
269 -0.098355 10 C py 65 0.094458 3 C px
362 0.093506 18 H s 7 0.092430 1 O px
Vector 21 Occ=2.000000D+00 E=-5.150319D-01
MO Center= -3.7D-01, -1.8D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.151626 3 C s 97 -0.130035 4 O s
7 0.123926 1 O px 210 -0.118935 8 C px
93 -0.111461 4 O s 38 -0.107734 2 C pz
94 0.103955 4 O px 180 0.103201 7 C s
342 -0.102774 16 H s 151 -0.099130 6 C s
Vector 22 Occ=2.000000D+00 E=-4.896513D-01
MO Center= -5.5D-01, -5.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.237216 2 C s 130 -0.174010 5 C s
38 0.160645 2 C pz 312 0.140871 13 H s
73 0.122200 3 C px 74 0.117218 3 C py
34 0.111390 2 C pz 311 0.106495 13 H s
268 0.105824 10 C px 37 -0.097872 2 C py
Vector 23 Occ=2.000000D+00 E=-4.819480D-01
MO Center= 1.7D-01, 1.6D-01, -1.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.170382 2 C s 97 0.142460 4 O s
93 0.136659 4 O s 95 0.133449 4 O py
211 -0.125452 8 C py 65 0.121409 3 C px
124 -0.121050 5 C py 152 0.111728 6 C px
74 0.106599 3 C py 239 0.101159 9 C px
Vector 24 Occ=2.000000D+00 E=-4.697505D-01
MO Center= 5.6D-01, -1.0D-01, -9.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.154621 7 C py 122 0.141155 5 C s
269 0.125419 10 C py 36 -0.115112 2 C px
7 0.113591 1 O px 332 0.111535 15 H s
178 0.109498 7 C py 302 -0.107984 12 H s
210 0.104231 8 C px 209 -0.099085 8 C s
Vector 25 Occ=2.000000D+00 E=-4.561068D-01
MO Center= -9.0D-02, 2.3D-02, 6.1D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142600 4 O px 240 0.138325 9 C py
153 0.134093 6 C py 97 -0.126599 4 O s
211 -0.120515 8 C py 124 -0.116070 5 C py
98 0.105439 4 O px 181 -0.104555 7 C px
66 0.100930 3 C py 90 0.099968 4 O px
Vector 26 Occ=2.000000D+00 E=-4.468185D-01
MO Center= 1.2D+00, 5.0D-01, -9.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.154152 9 C px 152 0.150977 6 C px
322 -0.134154 14 H s 352 0.128470 17 H s
153 -0.122560 6 C py 269 -0.119605 10 C py
182 -0.118809 7 C py 240 -0.109954 9 C py
235 0.108039 9 C px 148 0.105443 6 C px
Vector 27 Occ=2.000000D+00 E=-4.310690D-01
MO Center= -9.7D-01, -2.0D-01, 9.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.154226 1 O px 95 0.150894 4 O py
97 0.151093 4 O s 94 -0.141284 4 O px
217 0.129294 8 C s 36 -0.125637 2 C px
302 -0.123064 12 H s 65 0.121194 3 C px
11 0.114956 1 O px 66 -0.107123 3 C py
Vector 28 Occ=2.000000D+00 E=-4.125618D-01
MO Center= -6.7D-01, -1.1D-01, 8.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.183474 4 O pz 100 0.155866 4 O pz
67 0.150468 3 C pz 125 0.140406 5 C pz
9 -0.131969 1 O pz 92 0.124934 4 O pz
13 -0.109417 1 O pz 63 0.100791 3 C pz
154 0.100673 6 C pz 270 0.097494 10 C pz
Vector 29 Occ=2.000000D+00 E=-3.861320D-01
MO Center= 1.2D+00, 3.6D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.129980 7 C px 210 -0.129579 8 C px
239 0.125903 9 C px 342 -0.119468 16 H s
152 -0.117177 6 C px 268 -0.109174 10 C px
8 0.103640 1 O py 341 -0.103443 16 H s
177 0.092913 7 C px 10 -0.091415 1 O s
Vector 30 Occ=2.000000D+00 E=-3.796820D-01
MO Center= 5.2D-01, 4.4D-01, -4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.188893 4 O pz 100 0.161138 4 O pz
92 0.128548 4 O pz 241 -0.128235 9 C pz
183 -0.123817 7 C pz 67 0.117513 3 C pz
212 -0.115653 8 C pz 152 -0.098487 6 C px
210 -0.097052 8 C px 270 -0.092584 10 C pz
Vector 31 Occ=2.000000D+00 E=-3.689302D-01
MO Center= 8.5D-01, 4.1D-01, -7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.136401 5 C py 211 -0.133096 8 C py
153 -0.125962 6 C py 182 0.124223 7 C py
322 -0.118965 14 H s 240 0.115692 9 C py
269 -0.108533 10 C py 352 -0.103555 17 H s
8 0.100575 1 O py 43 -0.099445 2 C s
Vector 32 Occ=2.000000D+00 E=-3.545207D-01
MO Center= -1.7D+00, -8.4D-01, -2.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.230475 1 O py 12 0.183727 1 O py
10 -0.181309 1 O s 4 0.160733 1 O py
72 -0.160089 3 C s 217 0.138246 8 C s
94 0.128337 4 O px 6 -0.120974 1 O s
292 0.115451 11 H s 302 0.113430 12 H s
Vector 33 Occ=2.000000D+00 E=-3.011063D-01
MO Center= -2.4D+00, -1.0D+00, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.295244 1 O pz 13 0.266488 1 O pz
5 0.203282 1 O pz 8 -0.157326 1 O py
12 -0.152617 1 O py 94 -0.146098 4 O px
95 -0.140618 4 O py 98 -0.139750 4 O px
99 -0.133423 4 O py 312 -0.118906 13 H s
Vector 34 Occ=2.000000D+00 E=-2.816265D-01
MO Center= 1.2D+00, 5.1D-01, -8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.214720 7 C pz 270 -0.211048 10 C pz
274 -0.178551 10 C pz 187 0.177222 7 C pz
125 -0.156514 5 C pz 212 0.151550 8 C pz
179 0.141139 7 C pz 266 -0.139246 10 C pz
216 0.124344 8 C pz 129 -0.122996 5 C pz
Vector 35 Occ=2.000000D+00 E=-2.783877D-01
MO Center= 1.3D+00, 5.2D-01, -9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.217373 6 C pz 241 -0.217661 9 C pz
245 -0.182999 9 C pz 158 0.177106 6 C pz
125 0.161356 5 C pz 212 -0.147889 8 C pz
237 -0.143370 9 C pz 150 0.142555 6 C pz
129 0.129385 5 C pz 216 -0.122237 8 C pz
Vector 36 Occ=2.000000D+00 E=-2.688509D-01
MO Center= -1.8D+00, -2.4D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.290847 2 C s 95 0.213861 4 O py
130 -0.208853 5 C s 99 0.207686 4 O py
94 0.202375 4 O px 98 0.197800 4 O px
9 0.171877 1 O pz 74 0.169627 3 C py
13 0.164018 1 O pz 73 0.162050 3 C px
Vector 37 Occ=0.000000D+00 E=-8.051181D-02
MO Center= 1.2D-01, 3.1D-01, 5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.290667 5 C pz 71 0.288639 3 C pz
216 0.237049 8 C pz 67 0.230722 3 C pz
100 -0.220145 4 O pz 162 -0.216013 6 C pz
96 -0.199383 4 O pz 220 0.195579 8 C pz
278 -0.184894 10 C pz 72 0.181022 3 C s
Vector 38 Occ=0.000000D+00 E=-3.547563D-02
MO Center= 1.5D+00, 4.9D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.483420 10 C pz 249 -0.436598 9 C pz
191 0.401710 7 C pz 162 -0.331770 6 C pz
274 0.313972 10 C pz 187 0.308984 7 C pz
245 -0.299429 9 C pz 158 -0.292941 6 C pz
43 0.232491 2 C s 183 0.210652 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.538018D-02
MO Center= 2.2D+00, -6.2D-01, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.453549 2 C s 131 4.318591 5 C px
217 3.711002 8 C s 130 3.364692 5 C s
159 -2.209032 6 C s 72 2.167806 3 C s
246 -2.004027 9 C s 354 -1.929943 17 H s
188 -1.404066 7 C s 247 1.313813 9 C px
Vector 40 Occ=0.000000D+00 E=-1.123599D-03
MO Center= 8.5D-01, -1.2D-01, 3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.551541 2 C s 344 2.151622 16 H s
188 -1.883046 7 C s 218 -1.723067 8 C px
314 -1.448830 13 H s 334 1.432877 15 H s
277 -1.191314 10 C py 364 -1.080798 18 H s
159 -1.058024 6 C s 131 0.833269 5 C px
Vector 41 Occ=0.000000D+00 E= 4.595879D-03
MO Center= 9.0D-01, 3.6D-01, 5.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.618264 9 C s 334 2.443190 15 H s
188 -2.239369 7 C s 354 -2.208655 17 H s
217 -2.008021 8 C s 247 1.847589 9 C px
275 1.814542 10 C s 364 -1.722072 18 H s
190 -1.619583 7 C py 219 1.604688 8 C py
Vector 42 Occ=0.000000D+00 E= 1.411277D-02
MO Center= 1.4D+00, 5.1D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.913902 5 C s 246 -2.637057 9 C s
344 2.449396 16 H s 131 2.388028 5 C px
218 -2.175893 8 C px 334 -2.019185 15 H s
72 1.904087 3 C s 364 -1.792567 18 H s
277 -1.783511 10 C py 190 1.752725 7 C py
Vector 43 Occ=0.000000D+00 E= 2.034742D-02
MO Center= -1.1D+00, -2.2D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.182806 18 H s 130 -2.697020 5 C s
246 2.670852 9 C s 72 -2.559244 3 C s
277 2.495679 10 C py 131 -2.244671 5 C px
334 2.127880 15 H s 73 -1.788825 3 C px
344 -1.701781 16 H s 188 1.663889 7 C s
Vector 44 Occ=0.000000D+00 E= 2.442275D-02
MO Center= 4.1D-02, -1.0D+00, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.559837 2 C s 314 -3.528990 13 H s
304 3.188905 12 H s 130 -3.028735 5 C s
218 2.556811 8 C px 344 -2.497589 16 H s
217 -2.097279 8 C s 46 1.932323 2 C pz
73 1.754806 3 C px 74 1.645732 3 C py
Vector 45 Occ=0.000000D+00 E= 2.880848D-02
MO Center= 1.3D+00, -1.4D-01, -1.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.042459 9 C s 130 -5.268366 5 C s
161 -4.704784 6 C py 131 -4.535203 5 C px
354 4.417626 17 H s 324 4.291200 14 H s
248 4.161539 9 C py 72 -3.792037 3 C s
344 -3.425627 16 H s 218 3.158856 8 C px
Vector 46 Occ=0.000000D+00 E= 4.175567D-02
MO Center= 6.5D-01, 2.7D-01, -6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.268034 9 C s 130 -7.572740 5 C s
72 -7.532077 3 C s 131 -6.985886 5 C px
161 -5.303050 6 C py 159 3.672677 6 C s
188 3.532554 7 C s 43 -3.390513 2 C s
275 3.216527 10 C s 334 -2.983344 15 H s
Vector 47 Occ=0.000000D+00 E= 5.174452D-02
MO Center= 9.0D-01, 1.2D+00, -6.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.588622 5 C s 217 11.299219 8 C s
188 -9.082758 7 C s 159 -7.111032 6 C s
190 6.443971 7 C py 131 6.410267 5 C px
72 6.166867 3 C s 334 -5.571964 15 H s
275 -4.857373 10 C s 43 -4.773859 2 C s
Vector 48 Occ=0.000000D+00 E= 5.815226D-02
MO Center= 1.5D+00, 1.1D-01, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.787091 18 H s 130 -2.927534 5 C s
188 2.834116 7 C s 277 2.676100 10 C py
354 -2.661296 17 H s 43 2.489770 2 C s
72 -2.164743 3 C s 314 -2.076124 13 H s
248 -2.048575 9 C py 131 -1.649856 5 C px
Vector 49 Occ=0.000000D+00 E= 6.288138D-02
MO Center= 2.9D-01, -8.7D-01, -1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.028283 2 C s 364 6.913355 18 H s
217 5.828492 8 C s 354 -5.071997 17 H s
275 -4.797608 10 C s 304 -4.587718 12 H s
248 -4.541584 9 C py 277 3.611970 10 C py
159 -3.567570 6 C s 131 3.255399 5 C px
Vector 50 Occ=0.000000D+00 E= 7.277939D-02
MO Center= -3.9D-01, -8.2D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.415266 2 C s 131 11.464175 5 C px
159 -6.533963 6 C s 74 5.787311 3 C py
246 -5.512871 9 C s 45 4.836034 2 C py
188 -4.735707 7 C s 217 4.153362 8 C s
73 3.888916 3 C px 130 3.687312 5 C s
Vector 51 Occ=0.000000D+00 E= 8.111990D-02
MO Center= 9.0D-01, 2.7D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.381463 2 C s 131 7.789770 5 C px
74 4.074752 3 C py 246 -3.977561 9 C s
72 3.258985 3 C s 73 2.811185 3 C px
159 -2.653086 6 C s 45 2.619898 2 C py
188 -2.607057 7 C s 364 -2.275346 18 H s
Vector 52 Occ=0.000000D+00 E= 9.703185D-02
MO Center= 1.2D+00, -3.4D-01, -2.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.303048 5 C px 43 15.498881 2 C s
130 13.367669 5 C s 217 13.431104 8 C s
159 -11.718228 6 C s 246 -9.471824 9 C s
188 -9.033618 7 C s 72 8.794545 3 C s
73 8.337707 3 C px 74 5.867229 3 C py
Vector 53 Occ=0.000000D+00 E= 9.735177D-02
MO Center= 7.7D-01, -3.8D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.364971 8 C s 275 -6.844589 10 C s
159 -5.674399 6 C s 364 4.784493 18 H s
218 -4.571400 8 C px 344 3.801643 16 H s
248 -3.613712 9 C py 304 -3.519912 12 H s
72 -3.221327 3 C s 190 2.976594 7 C py
Vector 54 Occ=0.000000D+00 E= 1.008154D-01
MO Center= -1.0D+00, -5.0D-01, 1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.526051 8 C s 130 9.765417 5 C s
275 -8.794204 10 C s 248 -7.081958 9 C py
159 -5.698370 6 C s 218 -5.013621 8 C px
276 -4.478756 10 C px 354 -4.397236 17 H s
131 4.224123 5 C px 160 -4.223583 6 C px
Vector 55 Occ=0.000000D+00 E= 1.041784D-01
MO Center= 1.2D+00, 5.1D-01, -9.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.478532 6 C s 43 -6.802267 2 C s
73 -6.573926 3 C px 188 6.213275 7 C s
344 -5.653186 16 H s 218 5.283827 8 C px
217 -4.607004 8 C s 275 4.467066 10 C s
45 -3.997539 2 C py 131 -3.527392 5 C px
Vector 56 Occ=0.000000D+00 E= 1.095326D-01
MO Center= 1.6D+00, 7.8D-01, -7.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.340751 15 H s 188 -5.734858 7 C s
277 -5.358793 10 C py 190 -5.262127 7 C py
218 -4.739086 8 C px 72 4.394708 3 C s
247 4.348426 9 C px 364 -4.079502 18 H s
130 3.705245 5 C s 344 3.563542 16 H s
Vector 57 Occ=0.000000D+00 E= 1.135957D-01
MO Center= 1.1D+00, 1.2D-01, -1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.050402 5 C s 72 12.427357 3 C s
246 -10.057896 9 C s 188 -10.002025 7 C s
131 8.444770 5 C px 218 -8.084427 8 C px
217 7.045811 8 C s 159 -6.442826 6 C s
344 6.267406 16 H s 161 5.805001 6 C py
Vector 58 Occ=0.000000D+00 E= 1.150247D-01
MO Center= 2.1D+00, 1.9D-01, -3.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 8.425674 7 C py 354 7.948278 17 H s
130 7.735326 5 C s 334 -6.894401 15 H s
248 6.162712 9 C py 217 6.046240 8 C s
132 5.651289 5 C py 247 -4.892312 9 C px
277 -4.867177 10 C py 364 -4.886148 18 H s
Vector 59 Occ=0.000000D+00 E= 1.191033D-01
MO Center= 7.5D-01, -1.6D-01, -8.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.133330 7 C s 246 -11.360938 9 C s
219 -10.920724 8 C py 364 9.700466 18 H s
275 -8.684294 10 C s 277 8.464134 10 C py
248 -7.954828 9 C py 217 6.650870 8 C s
324 -6.019627 14 H s 73 -5.099871 3 C px
Vector 60 Occ=0.000000D+00 E= 1.249100D-01
MO Center= 1.5D+00, -1.3D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.929548 9 C s 130 -11.744518 5 C s
217 -9.216652 8 C s 248 8.339133 9 C py
72 -7.659105 3 C s 275 7.411954 10 C s
131 -6.866441 5 C px 161 -6.596912 6 C py
219 5.868221 8 C py 354 4.829473 17 H s
Vector 61 Occ=0.000000D+00 E= 1.292397D-01
MO Center= 1.0D+00, 3.2D-02, 8.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.945208 8 C s 130 16.551849 5 C s
188 -15.976908 7 C s 43 -13.070706 2 C s
218 -12.254692 8 C px 159 -11.166672 6 C s
190 10.441598 7 C py 275 -7.432300 10 C s
73 -7.153363 3 C px 246 6.832148 9 C s
Vector 62 Occ=0.000000D+00 E= 1.312558D-01
MO Center= 3.4D-01, -1.3D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.797942 8 C s 246 -14.898904 9 C s
130 14.225951 5 C s 43 -12.200521 2 C s
275 -10.362854 10 C s 248 -8.239067 9 C py
219 -8.046290 8 C py 72 6.090679 3 C s
131 5.763511 5 C px 218 -5.729591 8 C px
Vector 63 Occ=0.000000D+00 E= 1.365091D-01
MO Center= -1.3D-01, -1.0D+00, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.557858 9 C s 161 -7.936965 6 C py
304 -7.393325 12 H s 72 -6.835119 3 C s
190 5.760439 7 C py 189 -5.488559 7 C px
248 5.268834 9 C py 131 -5.018292 5 C px
73 -4.973387 3 C px 314 4.962191 13 H s
Vector 64 Occ=0.000000D+00 E= 1.413264D-01
MO Center= 1.1D-01, 4.6D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.773271 8 C s 159 -10.139072 6 C s
275 -9.406091 10 C s 188 -7.966029 7 C s
190 7.570531 7 C py 189 -7.366853 7 C px
161 -7.175291 6 C py 72 -7.127222 3 C s
246 6.970485 9 C s 130 5.510268 5 C s
Vector 65 Occ=0.000000D+00 E= 1.485479D-01
MO Center= 2.0D-01, 9.7D-01, -9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.486573 2 C s 217 -18.844086 8 C s
246 -16.059383 9 C s 74 13.567732 3 C py
161 12.443946 6 C py 73 12.297350 3 C px
131 12.306294 5 C px 190 -10.562050 7 C py
188 8.742660 7 C s 189 8.494537 7 C px
Vector 66 Occ=0.000000D+00 E= 1.526631D-01
MO Center= 2.2D-01, 1.4D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.400867 2 C s 74 7.480267 3 C py
246 -7.393368 9 C s 131 7.203200 5 C px
73 6.878310 3 C px 161 6.263835 6 C py
45 5.936103 2 C py 304 5.805596 12 H s
159 -5.655159 6 C s 217 5.549816 8 C s
Vector 67 Occ=0.000000D+00 E= 1.591717D-01
MO Center= 3.3D-01, 3.5D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.493540 8 C s 275 -6.470568 10 C s
43 6.033887 2 C s 159 -5.459824 6 C s
246 -4.471835 9 C s 75 -4.397178 3 C pz
133 3.811752 5 C pz 278 -3.362254 10 C pz
248 -3.158608 9 C py 46 2.883976 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.638054D-01
MO Center= 1.6D-01, -4.3D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.489112 8 C s 188 -6.551119 7 C s
248 -5.650393 9 C py 159 -5.391758 6 C s
277 5.337504 10 C py 275 -5.243697 10 C s
219 4.748210 8 C py 131 4.715663 5 C px
161 4.397936 6 C py 44 4.298148 2 C px
Vector 69 Occ=0.000000D+00 E= 1.676417D-01
MO Center= 4.5D-02, -1.3D-01, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.081551 2 C s 246 -24.692448 9 C s
188 16.510795 7 C s 275 -16.160247 10 C s
219 -14.060654 8 C py 217 12.701377 8 C s
74 10.693397 3 C py 131 9.976866 5 C px
73 9.871512 3 C px 159 -9.525090 6 C s
Vector 70 Occ=0.000000D+00 E= 1.687242D-01
MO Center= 1.6D+00, 4.9D-01, -2.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.276162 8 C s 275 -11.096998 10 C s
247 -10.893460 9 C px 159 -7.941225 6 C s
189 -7.777125 7 C px 130 7.258683 5 C s
334 6.507768 15 H s 354 6.013714 17 H s
344 -5.708950 16 H s 43 -5.661035 2 C s
Vector 71 Occ=0.000000D+00 E= 1.760479D-01
MO Center= -7.7D-01, -4.1D-01, -8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.522145 2 C s 159 -12.336689 6 C s
131 11.294941 5 C px 74 10.070439 3 C py
217 9.654716 8 C s 73 8.036432 3 C px
188 -7.404026 7 C s 246 -5.691327 9 C s
275 -5.518601 10 C s 161 4.675633 6 C py
Vector 72 Occ=0.000000D+00 E= 1.848822D-01
MO Center= 6.3D-01, 2.2D-01, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.317707 7 C s 130 -33.343292 5 C s
43 27.096159 2 C s 72 -19.685712 3 C s
219 -16.983968 8 C py 246 -16.972440 9 C s
74 13.792821 3 C py 159 13.083550 6 C s
218 11.765675 8 C px 247 -11.636398 9 C px
Vector 73 Occ=0.000000D+00 E= 1.864444D-01
MO Center= 2.8D-01, -1.1D+00, 3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.571689 3 C s 130 27.642255 5 C s
246 -21.897175 9 C s 188 -17.342691 7 C s
364 -17.021879 18 H s 131 16.594015 5 C px
277 -15.811068 10 C py 276 15.602775 10 C px
217 -14.968919 8 C s 132 14.365561 5 C py
Vector 74 Occ=0.000000D+00 E= 1.997785D-01
MO Center= 5.6D-01, -8.0D-03, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.705152 9 C s 217 -23.807554 8 C s
275 20.964166 10 C s 219 17.206453 8 C py
130 -14.375789 5 C s 43 14.117221 2 C s
248 14.082649 9 C py 188 -13.788524 7 C s
74 9.132836 3 C py 247 7.528066 9 C px
Vector 75 Occ=0.000000D+00 E= 2.093280D-01
MO Center= 3.3D-01, -1.2D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 50.271575 5 C s 246 -47.424518 9 C s
72 37.917648 3 C s 131 24.485418 5 C px
217 22.980346 8 C s 43 -19.889771 2 C s
161 18.559583 6 C py 189 16.714226 7 C px
219 -16.021230 8 C py 275 -15.925774 10 C s
Vector 76 Occ=0.000000D+00 E= 2.124457D-01
MO Center= 8.3D-01, 1.2D-01, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.147880 8 C s 246 -34.890281 9 C s
275 -34.409511 10 C s 130 27.038407 5 C s
159 -23.234979 6 C s 248 -16.965829 9 C py
131 16.704620 5 C px 219 -16.361843 8 C py
247 -9.058610 9 C px 218 -7.800578 8 C px
Vector 77 Occ=0.000000D+00 E= 2.187133D-01
MO Center= 9.6D-02, -5.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.479253 9 C s 130 21.045008 5 C s
72 20.812320 3 C s 131 14.955214 5 C px
189 12.234519 7 C px 161 9.814214 6 C py
217 -8.705542 8 C s 219 -7.012221 8 C py
43 -6.727806 2 C s 159 6.466042 6 C s
Vector 78 Occ=0.000000D+00 E= 2.215542D-01
MO Center= -2.3D-01, -1.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 47.415424 8 C s 159 -21.475510 6 C s
275 -18.962692 10 C s 130 15.740148 5 C s
131 15.432618 5 C px 188 -14.607861 7 C s
43 13.038984 2 C s 160 -10.788562 6 C px
190 10.198497 7 C py 218 -9.313395 8 C px
Vector 79 Occ=0.000000D+00 E= 2.260105D-01
MO Center= -2.1D-01, -2.6D-01, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.392297 2 C s 188 -44.245061 7 C s
159 -43.243313 6 C s 131 42.158680 5 C px
74 28.685013 3 C py 217 23.591966 8 C s
73 22.225172 3 C px 219 18.008488 8 C py
130 17.231538 5 C s 247 15.064742 9 C px
Vector 80 Occ=0.000000D+00 E= 2.386325D-01
MO Center= -4.6D-01, 1.7D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.149873 9 C s 72 -21.772166 3 C s
43 20.930440 2 C s 130 -20.423010 5 C s
217 17.709435 8 C s 189 -16.407002 7 C px
74 14.519407 3 C py 159 -13.858280 6 C s
219 12.869158 8 C py 73 11.394729 3 C px
Vector 81 Occ=0.000000D+00 E= 2.607280D-01
MO Center= -8.0D-01, -4.6D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.498172 7 C s 130 -11.015360 5 C s
72 -9.111762 3 C s 132 -7.157759 5 C py
276 -7.073293 10 C px 131 -5.834925 5 C px
248 -4.626740 9 C py 364 -4.114470 18 H s
73 -3.449835 3 C px 304 3.454931 12 H s
Vector 82 Occ=0.000000D+00 E= 2.625093D-01
MO Center= 5.5D-01, -3.5D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.652251 7 C s 246 -33.518235 9 C s
219 -23.803510 8 C py 217 -19.629024 8 C s
159 19.525781 6 C s 189 16.100439 7 C px
248 -16.116368 9 C py 277 15.644343 10 C py
130 -15.391685 5 C s 190 -15.418848 7 C py
Vector 83 Occ=0.000000D+00 E= 2.641940D-01
MO Center= 1.4D+00, 5.1D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 39.663251 7 C s 217 27.404424 8 C s
246 -26.886988 9 C s 219 -25.818586 8 C py
275 -24.848098 10 C s 248 -19.228027 9 C py
247 -19.045487 9 C px 72 -13.062525 3 C s
160 -11.329384 6 C px 277 9.769030 10 C py
Vector 84 Occ=0.000000D+00 E= 2.713983D-01
MO Center= 3.9D-01, -4.3D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 50.627479 8 C s 43 -33.102084 2 C s
246 21.237691 9 C s 188 -18.703637 7 C s
130 17.064308 5 C s 276 -16.907272 10 C px
189 -15.225132 7 C px 275 -14.504736 10 C s
73 -13.727046 3 C px 72 -12.369413 3 C s
Vector 85 Occ=0.000000D+00 E= 2.782710D-01
MO Center= 5.8D-01, 3.6D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.638735 3 C s 246 -32.550351 9 C s
217 -28.733354 8 C s 130 27.295240 5 C s
161 24.352346 6 C py 131 23.886254 5 C px
73 19.362805 3 C px 188 -18.577417 7 C s
276 17.646124 10 C px 189 17.382839 7 C px
Vector 86 Occ=0.000000D+00 E= 2.803553D-01
MO Center= -8.9D-01, 7.0D-02, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -25.853449 8 C s 43 24.074516 2 C s
74 12.877035 3 C py 160 12.862546 6 C px
73 12.673889 3 C px 275 11.364625 10 C s
276 11.303148 10 C px 219 11.030758 8 C py
247 10.262658 9 C px 188 -9.813113 7 C s
Vector 87 Occ=0.000000D+00 E= 2.922868D-01
MO Center= 9.1D-01, 2.8D-01, 7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.181492 2 C s 188 -18.101280 7 C s
159 -17.604359 6 C s 247 14.361545 9 C px
73 13.535932 3 C px 72 12.737102 3 C s
131 11.181130 5 C px 218 -10.618655 8 C px
74 10.461516 3 C py 130 9.882056 5 C s
Vector 88 Occ=0.000000D+00 E= 3.020164D-01
MO Center= -1.2D+00, 4.1D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -21.923132 8 C s 43 20.814613 2 C s
246 -17.082359 9 C s 73 13.621719 3 C px
74 13.666964 3 C py 72 13.508851 3 C s
190 -13.524995 7 C py 131 12.618577 5 C px
161 12.603751 6 C py 276 9.844481 10 C px
Vector 89 Occ=0.000000D+00 E= 3.066917D-01
MO Center= -1.1D+00, -2.4D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.809320 8 C s 275 -16.617328 10 C s
248 -9.872594 9 C py 218 -8.887383 8 C px
276 -8.902729 10 C px 219 -8.715155 8 C py
73 -8.391831 3 C px 130 8.311484 5 C s
159 -7.586050 6 C s 246 -7.563548 9 C s
Vector 90 Occ=0.000000D+00 E= 3.130219D-01
MO Center= -1.7D+00, -7.5D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.432472 2 C s 246 -28.068468 9 C s
74 22.094432 3 C py 131 22.089222 5 C px
72 18.684642 3 C s 73 14.294316 3 C px
217 -13.018701 8 C s 161 12.165411 6 C py
276 12.014232 10 C px 160 10.196294 6 C px
Vector 91 Occ=0.000000D+00 E= 3.165975D-01
MO Center= 4.9D-01, 1.9D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.159108 2 C s 188 20.970917 7 C s
130 -15.763798 5 C s 190 -15.380228 7 C py
248 -12.264054 9 C py 246 -11.533582 9 C s
334 8.081575 15 H s 73 7.254141 3 C px
74 6.656722 3 C py 132 -5.951537 5 C py
Vector 92 Occ=0.000000D+00 E= 3.257989D-01
MO Center= -4.3D-02, 2.9D-01, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.225948 5 C s 74 -14.846394 3 C py
72 13.966980 3 C s 246 -13.107032 9 C s
43 -12.319048 2 C s 217 11.821012 8 C s
218 -10.912375 8 C px 189 8.767834 7 C px
132 8.653595 5 C py 219 -8.587653 8 C py
Vector 93 Occ=0.000000D+00 E= 3.369062D-01
MO Center= 4.3D-01, 5.0D-01, 6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.751855 8 C s 248 -24.651934 9 C py
188 20.989827 7 C s 275 -20.258892 10 C s
276 -17.728243 10 C px 72 -15.577720 3 C s
160 -13.521633 6 C px 132 -13.298759 5 C py
277 12.204835 10 C py 246 -10.916425 9 C s
Vector 94 Occ=0.000000D+00 E= 3.419042D-01
MO Center= 2.1D-01, 2.2D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.380001 8 C s 246 18.535552 9 C s
72 -17.857352 3 C s 159 -15.081413 6 C s
218 -14.923932 8 C px 161 -13.905663 6 C py
190 13.741162 7 C py 276 -13.215726 10 C px
189 -11.259172 7 C px 277 -10.348633 10 C py
Vector 95 Occ=0.000000D+00 E= 3.514131D-01
MO Center= 1.4D-01, 3.6D-02, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.293056 2 C s 74 22.366982 3 C py
130 -20.574737 5 C s 73 18.181898 3 C px
217 -17.228343 8 C s 161 10.653385 6 C py
132 -9.485063 5 C py 276 8.445239 10 C px
190 -7.347769 7 C py 159 -6.957875 6 C s
Vector 96 Occ=0.000000D+00 E= 3.607794D-01
MO Center= -6.5D-01, -3.4D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.298138 8 C s 72 -28.841477 3 C s
276 -19.657923 10 C px 160 -17.212816 6 C px
73 -16.224565 3 C px 246 16.147799 9 C s
275 -15.170508 10 C s 161 -14.660364 6 C py
43 -14.124120 2 C s 74 -13.937898 3 C py
Vector 97 Occ=0.000000D+00 E= 3.748277D-01
MO Center= -4.4D-01, -3.8D-01, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.748090 2 C s 74 9.808260 3 C py
159 -8.326050 6 C s 73 7.078189 3 C px
131 5.971162 5 C px 219 5.243578 8 C py
190 4.910803 7 C py 217 4.911177 8 C s
246 4.872241 9 C s 126 -4.799420 5 C s
Vector 98 Occ=0.000000D+00 E= 3.871969D-01
MO Center= -1.5D+00, -2.1D-01, -8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.045002 8 C s 130 14.894792 5 C s
159 -13.698634 6 C s 14 11.723095 1 O s
246 -11.753487 9 C s 275 -10.986079 10 C s
131 9.862963 5 C px 364 -9.197153 18 H s
73 8.935306 3 C px 277 -8.664849 10 C py
Vector 99 Occ=0.000000D+00 E= 3.999282D-01
MO Center= -2.1D+00, -9.7D-01, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.080356 2 C s 74 18.379141 3 C py
73 15.269806 3 C px 131 14.855993 5 C px
159 -13.826179 6 C s 130 -13.364791 5 C s
14 -9.606493 1 O s 304 -7.233522 12 H s
72 -6.757829 3 C s 364 6.497471 18 H s
Vector 100 Occ=0.000000D+00 E= 4.099773D-01
MO Center= 1.4D+00, 3.5D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.338472 5 C s 131 26.047314 5 C px
246 -26.060021 9 C s 72 20.191124 3 C s
217 18.149236 8 C s 161 14.608563 6 C py
159 -12.203058 6 C s 275 -11.028889 10 C s
248 -10.226414 9 C py 188 -9.124685 7 C s
Vector 101 Occ=0.000000D+00 E= 4.299635D-01
MO Center= 8.4D-01, 2.3D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.282206 2 C s 246 -9.593155 9 C s
131 6.860900 5 C px 271 5.944136 10 C s
132 5.420501 5 C py 155 -5.348146 6 C s
276 5.185324 10 C px 184 -4.397118 7 C s
44 4.341632 2 C px 213 -4.015906 8 C s
Vector 102 Occ=0.000000D+00 E= 4.378312D-01
MO Center= 1.8D+00, 4.2D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.722833 8 C s 43 -11.437265 2 C s
276 -10.122463 10 C px 72 -9.191493 3 C s
275 -7.393284 10 C s 74 -7.327554 3 C py
188 7.204658 7 C s 160 -7.096204 6 C px
73 -7.032630 3 C px 248 -6.287689 9 C py
Vector 103 Occ=0.000000D+00 E= 4.437115D-01
MO Center= 1.1D+00, 4.8D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.313001 8 C s 43 -8.897969 2 C s
130 8.391606 5 C s 74 -6.278124 3 C py
364 -5.938912 18 H s 188 -5.490561 7 C s
126 -4.820861 5 C s 73 -3.920291 3 C px
275 -3.621780 10 C s 277 -3.529470 10 C py
Vector 104 Occ=0.000000D+00 E= 4.530158D-01
MO Center= 8.5D-01, 4.3D-01, 4.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.424031 5 C px 14 -4.663232 1 O s
39 4.031843 2 C s 73 -3.306892 3 C px
132 3.287612 5 C py 246 -3.262717 9 C s
155 -3.233111 6 C s 43 3.164285 2 C s
217 3.074110 8 C s 101 3.022915 4 O s
Vector 105 Occ=0.000000D+00 E= 4.682746D-01
MO Center= -8.2D-01, -5.1D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.783626 7 C s 246 -10.340820 9 C s
39 -7.790067 2 C s 219 -6.990389 8 C py
159 5.628356 6 C s 190 -5.450203 7 C py
189 5.419564 7 C px 43 -5.023444 2 C s
101 4.996237 4 O s 304 4.876987 12 H s
Vector 106 Occ=0.000000D+00 E= 4.693930D-01
MO Center= -6.5D-01, -7.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.911625 2 C s 130 -11.358329 5 C s
217 -11.283723 8 C s 74 10.052587 3 C py
73 7.154475 3 C px 68 7.000727 3 C s
45 6.123151 2 C py 304 4.336922 12 H s
72 -4.263662 3 C s 275 4.230922 10 C s
Vector 107 Occ=0.000000D+00 E= 4.857002D-01
MO Center= 5.2D-01, 4.8D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.855698 5 C s 43 29.240674 2 C s
72 -19.600255 3 C s 188 12.397336 7 C s
74 11.408350 3 C py 246 11.232424 9 C s
277 8.065075 10 C py 189 -7.749098 7 C px
364 7.102736 18 H s 68 6.785966 3 C s
Vector 108 Occ=0.000000D+00 E= 4.933986D-01
MO Center= 8.5D-01, -2.9D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.378254 9 C s 131 -10.261684 5 C px
130 -9.782293 5 C s 271 8.439276 10 C s
72 -7.855686 3 C s 242 -7.304003 9 C s
218 -6.284461 8 C px 364 6.263787 18 H s
277 5.900883 10 C py 161 -5.615594 6 C py
Vector 109 Occ=0.000000D+00 E= 4.976965D-01
MO Center= 8.8D-01, 2.1D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.811742 8 C s 275 -13.367779 10 C s
188 13.025637 7 C s 72 -10.350685 3 C s
131 -9.406637 5 C px 276 -8.554877 10 C px
248 -8.262919 9 C py 155 7.640865 6 C s
277 6.497385 10 C py 247 -6.306072 9 C px
Vector 110 Occ=0.000000D+00 E= 5.086953D-01
MO Center= 7.5D-02, -3.2D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.481969 8 C s 74 -9.926692 3 C py
275 -9.337355 10 C s 39 9.144212 2 C s
68 -8.635906 3 C s 130 8.123400 5 C s
271 8.097838 10 C s 188 -7.953083 7 C s
43 -7.530418 2 C s 160 -6.867197 6 C px
Vector 111 Occ=0.000000D+00 E= 5.145982D-01
MO Center= 8.3D-01, 2.7D-01, -2.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.089114 7 C s 43 17.470874 2 C s
130 -16.853524 5 C s 72 -9.051641 3 C s
248 -8.451799 9 C py 74 8.232248 3 C py
277 7.393878 10 C py 213 7.102271 8 C s
219 -6.941859 8 C py 184 -6.364536 7 C s
Vector 112 Occ=0.000000D+00 E= 5.161762D-01
MO Center= 2.2D+00, 3.2D-01, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.387999 2 C s 246 2.017300 9 C s
217 1.870031 8 C s 304 -1.484296 12 H s
73 -1.268529 3 C px 74 -1.098332 3 C py
364 1.023304 18 H s 68 -1.000379 3 C s
189 -0.999449 7 C px 188 -0.935177 7 C s
Vector 113 Occ=0.000000D+00 E= 5.195661D-01
MO Center= 4.9D-01, 2.5D-01, 9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.506243 8 C s 246 5.141719 9 C s
190 4.323812 7 C py 68 -4.096752 3 C s
39 3.875831 2 C s 161 -3.133005 6 C py
189 -3.116238 7 C px 72 -2.597057 3 C s
159 -2.582762 6 C s 276 -2.573093 10 C px
Vector 114 Occ=0.000000D+00 E= 5.381436D-01
MO Center= 5.3D-01, 2.8D-01, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.947794 9 C s 73 -4.368606 3 C px
43 -3.520175 2 C s 131 -3.424313 5 C px
74 -3.132450 3 C py 72 -3.026247 3 C s
189 -2.922629 7 C px 217 2.852036 8 C s
276 -2.759416 10 C px 68 -2.688620 3 C s
Vector 115 Occ=0.000000D+00 E= 5.516371D-01
MO Center= -8.0D-01, -1.0D+00, -9.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.392355 2 C s 131 13.074505 5 C px
246 -11.949842 9 C s 74 10.832097 3 C py
39 10.458871 2 C s 73 9.410205 3 C px
72 8.410240 3 C s 159 -6.890877 6 C s
161 5.743203 6 C py 276 5.639449 10 C px
Vector 116 Occ=0.000000D+00 E= 5.620606D-01
MO Center= 7.7D-01, 3.1D-01, 2.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.910103 7 C s 304 3.534371 12 H s
130 -3.299963 5 C s 72 -3.237895 3 C s
75 -3.001067 3 C pz 46 2.628827 2 C pz
43 2.509263 2 C s 133 2.356559 5 C pz
45 2.276469 2 C py 73 2.166707 3 C px
Vector 117 Occ=0.000000D+00 E= 5.748936D-01
MO Center= -9.2D-01, -3.4D-01, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.388854 8 C s 72 -10.740850 3 C s
159 -10.680690 6 C s 246 10.592878 9 C s
39 -8.825858 2 C s 43 8.028681 2 C s
190 7.275751 7 C py 189 -7.187746 7 C px
161 -6.344979 6 C py 188 -6.258334 7 C s
Vector 118 Occ=0.000000D+00 E= 5.818189D-01
MO Center= -9.4D-01, -8.3D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.720066 3 C s 246 -11.954569 9 C s
130 9.343071 5 C s 217 -8.445140 8 C s
68 -7.495656 3 C s 161 7.378462 6 C py
155 7.223370 6 C s 184 -6.785479 7 C s
131 5.709153 5 C px 160 5.420503 6 C px
Vector 119 Occ=0.000000D+00 E= 5.882917D-01
MO Center= 1.1D-01, 1.3D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.579110 2 C s 74 8.902504 3 C py
159 -7.850870 6 C s 39 7.448713 2 C s
73 6.588611 3 C px 130 -5.941689 5 C s
68 -4.421473 3 C s 219 3.965183 8 C py
189 -3.601611 7 C px 247 3.537508 9 C px
Vector 120 Occ=0.000000D+00 E= 5.964135D-01
MO Center= 7.1D-01, -1.7D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.202139 2 C s 217 -17.828787 8 C s
39 11.159236 2 C s 73 9.284127 3 C px
74 9.236049 3 C py 213 7.393653 8 C s
275 7.062474 10 C s 130 -6.926285 5 C s
276 6.941920 10 C px 184 -6.873551 7 C s
Vector 121 Occ=0.000000D+00 E= 6.040353D-01
MO Center= 2.9D-01, -2.4D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.068870 9 C s 43 -12.613580 2 C s
72 -12.206556 3 C s 73 -10.117503 3 C px
74 -9.143317 3 C py 131 -8.046544 5 C px
161 -7.937129 6 C py 68 7.112079 3 C s
242 -6.255644 9 C s 276 -5.985170 10 C px
Vector 122 Occ=0.000000D+00 E= 6.100280D-01
MO Center= 1.3D+00, 2.7D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.844180 8 C s 213 -12.145681 8 C s
159 -10.293357 6 C s 242 10.141515 9 C s
275 -8.437300 10 C s 184 7.676930 7 C s
271 -6.510603 10 C s 276 -5.721452 10 C px
68 -5.380689 3 C s 189 -5.283097 7 C px
Vector 123 Occ=0.000000D+00 E= 6.203233D-01
MO Center= 1.2D+00, 2.2D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.861532 8 C s 130 20.142117 5 C s
131 16.143389 5 C px 159 -14.021294 6 C s
275 -13.530928 10 C s 188 -12.280899 7 C s
68 10.509173 3 C s 248 -10.289929 9 C py
242 9.562001 9 C s 246 -9.452703 9 C s
Vector 124 Occ=0.000000D+00 E= 6.235634D-01
MO Center= 6.2D-01, -4.0D-03, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.819769 9 C s 219 14.470301 8 C py
188 -14.316983 7 C s 189 -11.247869 7 C px
72 -10.355569 3 C s 247 7.748158 9 C px
275 6.251316 10 C s 276 -6.245411 10 C px
130 -6.193349 5 C s 161 -5.892732 6 C py
Vector 125 Occ=0.000000D+00 E= 6.330638D-01
MO Center= 1.4D+00, 1.5D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.550809 8 C s 159 -12.881787 6 C s
188 -11.585658 7 C s 184 11.089151 7 C s
275 -9.987329 10 C s 271 9.827424 10 C s
213 -9.337170 8 C s 130 9.057028 5 C s
131 6.047187 5 C px 190 5.580738 7 C py
Vector 126 Occ=0.000000D+00 E= 6.367505D-01
MO Center= 1.1D+00, 2.0D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.711190 2 C s 217 19.706329 8 C s
159 -17.990195 6 C s 131 12.015471 5 C px
213 -10.793391 8 C s 275 -10.510562 10 C s
74 9.543170 3 C py 73 9.079157 3 C px
188 -8.954582 7 C s 246 -8.638697 9 C s
Vector 127 Occ=0.000000D+00 E= 6.409713D-01
MO Center= 7.1D-01, -1.2D-02, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.929083 7 C s 72 -15.361170 3 C s
217 15.079202 8 C s 219 -13.071157 8 C py
247 -11.833914 9 C px 275 -11.661171 10 C s
248 -10.576095 9 C py 130 -10.387074 5 C s
276 -9.004981 10 C px 160 -8.306809 6 C px
Vector 128 Occ=0.000000D+00 E= 6.498381D-01
MO Center= 8.5D-01, 3.4D-01, 5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.286298 7 C s 131 6.670610 5 C px
155 -5.718030 6 C s 130 5.640519 5 C s
72 5.100109 3 C s 43 4.592153 2 C s
213 4.142124 8 C s 184 4.036299 7 C s
247 3.373761 9 C px 133 -3.175618 5 C pz
Vector 129 Occ=0.000000D+00 E= 6.543187D-01
MO Center= 7.3D-01, -3.1D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.027375 5 C s 188 -15.890583 7 C s
217 12.680061 8 C s 72 12.550907 3 C s
277 -12.264920 10 C py 126 -10.370129 5 C s
159 -10.381823 6 C s 213 -9.493389 8 C s
218 -9.076098 8 C px 68 8.775635 3 C s
Vector 130 Occ=0.000000D+00 E= 6.700558D-01
MO Center= 1.5D+00, 4.0D-01, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.767438 2 C s 246 6.475368 9 C s
130 -6.054828 5 C s 190 6.062408 7 C py
184 5.907858 7 C s 213 5.836818 8 C s
161 -4.990373 6 C py 155 -4.604872 6 C s
72 -4.573143 3 C s 217 -4.296180 8 C s
Vector 131 Occ=0.000000D+00 E= 6.716096D-01
MO Center= 1.7D+00, 9.4D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 53.477773 8 C s 130 43.121368 5 C s
131 27.881422 5 C px 275 -26.541597 10 C s
246 -24.066495 9 C s 159 -22.890939 6 C s
218 -21.507338 8 C px 188 -19.523760 7 C s
72 14.417830 3 C s 248 -14.008175 9 C py
Vector 132 Occ=0.000000D+00 E= 6.741470D-01
MO Center= 1.4D+00, 7.0D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.662049 7 C s 190 -13.475304 7 C py
184 -11.928830 7 C s 43 11.114820 2 C s
130 -11.158287 5 C s 248 -10.940694 9 C py
246 -9.523169 9 C s 242 9.300873 9 C s
68 -6.920132 3 C s 132 -6.575319 5 C py
Vector 133 Occ=0.000000D+00 E= 6.782553D-01
MO Center= 2.2D-01, 5.6D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -15.226063 9 C s 161 14.465417 6 C py
188 14.151814 7 C s 190 -13.057952 7 C py
155 11.064985 6 C s 277 11.027747 10 C py
132 -10.097946 5 C py 248 -9.896612 9 C py
324 -7.427950 14 H s 219 -6.591583 8 C py
Vector 134 Occ=0.000000D+00 E= 6.843768D-01
MO Center= 5.4D-01, 1.7D-01, -5.6D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.414507 9 C s 72 -8.574248 3 C s
130 -6.701214 5 C s 161 -6.344486 6 C py
190 5.703949 7 C py 126 5.270722 5 C s
131 -4.780062 5 C px 189 -4.762463 7 C px
248 4.506042 9 C py 68 -4.163430 3 C s
Vector 135 Occ=0.000000D+00 E= 6.972838D-01
MO Center= -1.2D+00, -1.0D+00, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.151950 2 C s 68 10.665906 3 C s
217 -10.540853 8 C s 39 -10.018548 2 C s
276 8.362999 10 C px 271 8.125810 10 C s
73 8.018431 3 C px 246 -7.070017 9 C s
72 6.477843 3 C s 161 5.941746 6 C py
Vector 136 Occ=0.000000D+00 E= 7.032636D-01
MO Center= 4.4D-01, -9.4D-02, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.099172 2 C s 74 15.708925 3 C py
73 12.560523 3 C px 131 11.505309 5 C px
126 -10.886351 5 C s 246 -8.101875 9 C s
217 -8.015195 8 C s 161 7.073091 6 C py
159 -6.699349 6 C s 130 -5.969068 5 C s
Vector 137 Occ=0.000000D+00 E= 7.185448D-01
MO Center= 8.3D-01, 4.5D-01, -6.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.232644 2 C s 74 4.810067 3 C py
131 4.593506 5 C px 126 -4.546706 5 C s
73 3.974179 3 C px 246 -3.578556 9 C s
130 -3.387858 5 C s 14 -3.258062 1 O s
159 -2.947861 6 C s 45 2.662853 2 C py
Vector 138 Occ=0.000000D+00 E= 7.221080D-01
MO Center= 7.7D-01, 5.8D-01, -7.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.876988 9 C s 43 -8.389315 2 C s
72 -8.256372 3 C s 155 7.403296 6 C s
126 7.231007 5 C s 131 -7.117046 5 C px
276 -5.981894 10 C px 184 -5.820964 7 C s
39 -5.773081 2 C s 185 5.321540 7 C px
Vector 139 Occ=0.000000D+00 E= 7.314849D-01
MO Center= -3.4D-01, 1.7D-02, -6.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.665825 2 C s 217 -13.258700 8 C s
246 -11.897408 9 C s 68 -11.245017 3 C s
188 10.567002 7 C s 74 8.822708 3 C py
126 8.136187 5 C s 271 -7.534733 10 C s
161 7.001979 6 C py 131 6.915971 5 C px
Vector 140 Occ=0.000000D+00 E= 7.588491D-01
MO Center= 6.8D-01, 3.3D-01, 7.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.429167 9 C s 72 -6.812793 3 C s
217 6.085830 8 C s 131 -5.979127 5 C px
155 -5.637711 6 C s 74 -5.583007 3 C py
43 -5.481204 2 C s 161 -4.976205 6 C py
73 -4.940069 3 C px 189 -4.035754 7 C px
Vector 141 Occ=0.000000D+00 E= 7.714732D-01
MO Center= 1.7D+00, 6.0D-01, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.045594 10 C s 155 13.353388 6 C s
184 -13.237498 7 C s 126 -12.700432 5 C s
242 -12.570011 9 C s 213 11.425539 8 C s
217 7.902955 8 C s 218 -6.847072 8 C px
190 6.611439 7 C py 275 -5.511304 10 C s
Vector 142 Occ=0.000000D+00 E= 7.823282D-01
MO Center= 7.7D-01, -5.0D-02, -8.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.224735 7 C s 72 -6.273745 3 C s
130 -5.962807 5 C s 131 -5.867733 5 C px
68 5.120102 3 C s 127 4.901651 5 C px
247 -4.472851 9 C px 272 4.387854 10 C px
217 4.155669 8 C s 219 -4.129734 8 C py
Vector 143 Occ=0.000000D+00 E= 7.917428D-01
MO Center= 1.2D+00, 2.9D-01, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.591572 9 C s 188 -11.039865 7 C s
219 7.757331 8 C py 215 -7.350977 8 C py
185 6.801968 7 C px 243 -5.378527 9 C px
248 5.215881 9 C py 275 5.089830 10 C s
189 -4.587672 7 C px 244 -4.472667 9 C py
Vector 144 Occ=0.000000D+00 E= 7.973115D-01
MO Center= 2.0D-01, 1.9D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.862507 2 C s 159 -5.529362 6 C s
69 4.878121 3 C px 131 4.281716 5 C px
74 4.193418 3 C py 271 -3.725417 10 C s
157 3.605595 6 C py 97 3.544169 4 O s
101 3.537507 4 O s 213 -3.353823 8 C s
Vector 145 Occ=0.000000D+00 E= 8.143200D-01
MO Center= -6.8D-02, -1.4D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.978537 5 C s 39 8.711333 2 C s
72 -8.194967 3 C s 43 7.229255 2 C s
188 4.552439 7 C s 126 -4.191276 5 C s
246 3.972628 9 C s 161 -3.896049 6 C py
213 3.831652 8 C s 242 -3.209932 9 C s
Vector 146 Occ=0.000000D+00 E= 8.499450D-01
MO Center= -2.3D-01, -5.5D-01, -1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.244806 8 C s 272 7.729431 10 C px
128 -6.791572 5 C py 156 -4.407196 6 C px
155 4.189147 6 C s 242 -4.167510 9 C s
43 -4.073247 2 C s 101 4.037831 4 O s
244 3.611030 9 C py 130 3.154765 5 C s
Vector 147 Occ=0.000000D+00 E= 8.841496D-01
MO Center= -3.7D-01, -3.1D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.550511 5 C s 39 16.716544 2 C s
43 -13.076251 2 C s 68 -12.426709 3 C s
217 12.485898 8 C s 74 -9.039787 3 C py
73 -8.289944 3 C px 155 -6.952960 6 C s
276 -5.477109 10 C px 160 -4.951447 6 C px
Vector 148 Occ=0.000000D+00 E= 9.059044D-01
MO Center= 4.4D-01, -2.9D-01, -2.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.889016 5 C py 155 -5.855542 6 C s
271 4.913718 10 C s 131 4.029399 5 C px
157 3.995899 6 C py 272 -3.715364 10 C px
217 3.628105 8 C s 244 -3.457542 9 C py
68 -3.362764 3 C s 101 3.239228 4 O s
Vector 149 Occ=0.000000D+00 E= 9.343521D-01
MO Center= 9.4D-01, 2.5D-01, -5.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.297945 10 C s 155 -13.971910 6 C s
128 12.993887 5 C py 157 7.917302 6 C py
186 -7.060790 7 C py 273 6.709222 10 C py
70 -5.935168 3 C py 184 5.750677 7 C s
97 4.956265 4 O s 69 4.839750 3 C px
Vector 150 Occ=0.000000D+00 E= 9.366772D-01
MO Center= 6.0D-01, 1.5D-01, 2.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.482110 5 C s 217 5.999830 8 C s
68 -5.270526 3 C s 214 -5.201341 8 C px
69 -5.127677 3 C px 213 4.756018 8 C s
242 -4.674208 9 C s 128 -4.105248 5 C py
243 3.164468 9 C px 159 -2.737058 6 C s
Vector 151 Occ=0.000000D+00 E= 9.434312D-01
MO Center= -2.6D-01, -1.2D-01, 7.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.916922 5 C py 155 -4.844768 6 C s
271 4.821101 10 C s 43 -3.862642 2 C s
70 -3.322053 3 C py 217 3.004810 8 C s
130 2.978210 5 C s 39 -2.822837 2 C s
101 2.784654 4 O s 127 -2.396585 5 C px
Vector 152 Occ=0.000000D+00 E= 9.482368D-01
MO Center= -5.2D-01, -3.4D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.675289 3 C s 131 6.290726 5 C px
188 -6.230839 7 C s 128 5.785742 5 C py
271 5.795087 10 C s 130 5.748703 5 C s
127 -5.414799 5 C px 70 -5.089996 3 C py
246 -5.004657 9 C s 217 -4.735659 8 C s
Vector 153 Occ=0.000000D+00 E= 9.761829D-01
MO Center= 4.0D-01, -1.4D-01, 9.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -5.059544 10 C px 156 4.716130 6 C px
248 4.570078 9 C py 242 4.481274 9 C s
43 4.008762 2 C s 128 3.874419 5 C py
132 3.738009 5 C py 188 -3.706419 7 C s
217 -3.542072 8 C s 190 3.241170 7 C py
Vector 154 Occ=0.000000D+00 E= 1.000891D+00
MO Center= 4.1D-01, 8.3D-02, 8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -10.256683 9 C s 72 9.896264 3 C s
39 9.492622 2 C s 68 -7.269774 3 C s
131 7.200175 5 C px 271 -6.765167 10 C s
217 -6.582612 8 C s 70 5.751842 3 C py
43 5.692254 2 C s 130 5.642739 5 C s
Vector 155 Occ=0.000000D+00 E= 1.008200D+00
MO Center= 6.7D-02, -2.4D-01, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.916333 3 C s 130 11.592685 5 C s
246 -10.920568 9 C s 188 -7.588180 7 C s
276 7.599256 10 C px 217 -7.143320 8 C s
131 7.036041 5 C px 242 -5.363608 9 C s
161 5.269568 6 C py 160 4.943291 6 C px
Vector 156 Occ=0.000000D+00 E= 1.018602D+00
MO Center= 9.1D-01, 2.8D-01, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.610161 3 C s 242 -4.198678 9 C s
271 3.885241 10 C s 39 -3.534815 2 C s
213 3.527676 8 C s 69 -2.614422 3 C px
214 -2.564348 8 C px 101 -2.241288 4 O s
43 -2.180951 2 C s 156 -2.147827 6 C px
Vector 157 Occ=0.000000D+00 E= 1.033717D+00
MO Center= 3.6D-01, -5.0D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.170479 2 C s 43 8.403537 2 C s
271 -7.858517 10 C s 130 -7.561848 5 C s
213 -6.265131 8 C s 242 5.825416 9 C s
14 -5.521959 1 O s 188 5.366865 7 C s
72 -5.221910 3 C s 184 4.174228 7 C s
Vector 158 Occ=0.000000D+00 E= 1.043018D+00
MO Center= 8.1D-01, 6.6D-01, 2.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.996596 3 C s 130 5.915630 5 C s
246 -5.386695 9 C s 155 5.245500 6 C s
126 -4.962643 5 C s 128 -4.643574 5 C py
70 3.956532 3 C py 213 3.602706 8 C s
127 3.360728 5 C px 184 -3.231558 7 C s
Vector 159 Occ=0.000000D+00 E= 1.049643D+00
MO Center= -6.9D-01, -3.7D-01, -2.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.176932 2 C s 43 5.913045 2 C s
69 5.527818 3 C px 127 4.965218 5 C px
131 4.482591 5 C px 73 4.340429 3 C px
72 3.808522 3 C s 246 -3.785345 9 C s
10 -3.748755 1 O s 188 -3.681853 7 C s
Vector 160 Occ=0.000000D+00 E= 1.054513D+00
MO Center= -2.9D-01, 3.1D-02, -5.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.472604 6 C s 128 9.802193 5 C py
70 -7.368374 3 C py 72 -7.125884 3 C s
126 6.396761 5 C s 130 -6.033117 5 C s
271 5.737472 10 C s 246 5.122646 9 C s
157 4.962372 6 C py 101 4.852707 4 O s
Vector 161 Occ=0.000000D+00 E= 1.067741D+00
MO Center= -3.2D-02, 1.7D-01, -6.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.814256 5 C s 68 -9.898141 3 C s
69 -8.467745 3 C px 127 -7.744542 5 C px
43 -7.594819 2 C s 217 7.210043 8 C s
130 6.639403 5 C s 155 -5.543526 6 C s
213 -4.291961 8 C s 40 3.287812 2 C px
Vector 162 Occ=0.000000D+00 E= 1.095326D+00
MO Center= -2.2D-02, -3.0D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.314132 2 C s 155 -8.949383 6 C s
131 8.174383 5 C px 68 6.752864 3 C s
246 -5.581704 9 C s 127 5.126828 5 C px
242 -5.082263 9 C s 14 -4.936164 1 O s
74 4.571825 3 C py 159 -4.455787 6 C s
Vector 163 Occ=0.000000D+00 E= 1.095599D+00
MO Center= 8.6D-01, 3.1D-02, 3.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.096928 2 C s 271 -10.465238 10 C s
127 6.817749 5 C px 213 -5.243822 8 C s
242 5.179080 9 C s 126 5.134213 5 C s
68 4.793438 3 C s 130 -4.653600 5 C s
73 4.605849 3 C px 74 4.395705 3 C py
Vector 164 Occ=0.000000D+00 E= 1.103458D+00
MO Center= 2.9D-01, 9.4D-02, -8.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.459834 5 C s 155 -4.526463 6 C s
271 -3.921306 10 C s 213 -3.566811 8 C s
72 -3.096780 3 C s 131 -2.531719 5 C px
184 2.442559 7 C s 43 -2.372153 2 C s
246 2.347466 9 C s 273 -2.339868 10 C py
Vector 165 Occ=0.000000D+00 E= 1.117053D+00
MO Center= -8.7D-01, 4.3D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.829024 9 C s 155 -12.471491 6 C s
271 -12.432495 10 C s 43 12.339366 2 C s
213 -10.912561 8 C s 74 10.519708 3 C py
246 -10.338939 9 C s 184 9.658777 7 C s
127 9.519553 5 C px 126 7.380602 5 C s
Vector 166 Occ=0.000000D+00 E= 1.122392D+00
MO Center= -8.3D-01, -2.7D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.585885 5 C s 184 15.825674 7 C s
242 13.085630 9 C s 155 -12.032248 6 C s
213 -11.408892 8 C s 68 -10.515753 3 C s
186 -7.456586 7 C py 217 -7.451244 8 C s
69 -7.186646 3 C px 130 -6.469906 5 C s
Vector 167 Occ=0.000000D+00 E= 1.132571D+00
MO Center= -1.0D+00, -4.9D-02, -1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.157311 5 C s 271 -11.764840 10 C s
242 7.600168 9 C s 213 -6.609801 8 C s
273 -5.409952 10 C py 74 4.329659 3 C py
184 4.300005 7 C s 43 4.125924 2 C s
128 -3.917946 5 C py 127 3.595132 5 C px
Vector 168 Occ=0.000000D+00 E= 1.144094D+00
MO Center= 4.8D-01, 5.0D-01, -8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 25.569057 8 C s 155 24.944893 6 C s
242 -24.392451 9 C s 184 -23.434705 7 C s
126 -18.907184 5 C s 271 18.933019 10 C s
127 -12.010131 5 C px 214 -12.011571 8 C px
186 10.545190 7 C py 156 9.304840 6 C px
Vector 169 Occ=0.000000D+00 E= 1.148805D+00
MO Center= -1.0D+00, -4.4D-01, -2.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.659706 2 C s 68 12.663123 3 C s
127 11.465375 5 C px 131 10.271759 5 C px
271 -10.155737 10 C s 246 -7.848446 9 C s
69 6.340805 3 C px 74 6.168833 3 C py
159 -5.579839 6 C s 10 5.149367 1 O s
Vector 170 Occ=0.000000D+00 E= 1.154856D+00
MO Center= 4.5D-01, 1.4D-01, -2.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.439009 10 C s 242 -17.358828 9 C s
213 16.125412 8 C s 184 -15.825699 7 C s
130 -12.925587 5 C s 126 -12.567264 5 C s
155 12.459312 6 C s 188 10.471720 7 C s
273 9.621452 10 C py 72 -8.898254 3 C s
Vector 171 Occ=0.000000D+00 E= 1.159843D+00
MO Center= -1.7D+00, -8.0D-01, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.523885 6 C s 43 14.330819 2 C s
184 -12.415495 7 C s 130 -12.254104 5 C s
242 -9.860644 9 C s 213 8.930038 8 C s
217 -8.853304 8 C s 271 7.831695 10 C s
127 -7.596913 5 C px 74 6.263700 3 C py
Vector 172 Occ=0.000000D+00 E= 1.175187D+00
MO Center= 1.4D-01, -2.7D-01, 8.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 18.876304 10 C s 155 16.585635 6 C s
126 -16.438769 5 C s 184 -14.748429 7 C s
242 -13.781785 9 C s 127 -9.977094 5 C px
213 9.719254 8 C s 273 9.012270 10 C py
217 -7.471876 8 C s 157 -6.442835 6 C py
Vector 173 Occ=0.000000D+00 E= 1.177536D+00
MO Center= 2.8D-01, -2.0D-01, -7.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.357197 7 C s 271 -12.234667 10 C s
126 9.766681 5 C s 213 -9.143401 8 C s
217 -8.413303 8 C s 43 -7.153954 2 C s
275 6.785166 10 C s 188 -5.389161 7 C s
186 -5.095355 7 C py 273 -4.472377 10 C py
Vector 174 Occ=0.000000D+00 E= 1.199537D+00
MO Center= -7.0D-01, -4.2D-01, 6.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.192923 7 C s 271 -15.363268 10 C s
242 14.469382 9 C s 155 -13.693961 6 C s
213 -11.161566 8 C s 127 9.195944 5 C px
68 7.470935 3 C s 130 7.408110 5 C s
156 -7.352834 6 C px 72 6.284686 3 C s
Vector 175 Occ=0.000000D+00 E= 1.209994D+00
MO Center= -4.9D-01, -2.6D-01, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.609713 2 C s 155 11.687571 6 C s
213 11.266035 8 C s 242 -11.079721 9 C s
39 10.228638 2 C s 126 -8.653870 5 C s
74 7.453319 3 C py 128 -5.460062 5 C py
157 -5.323541 6 C py 130 -5.194006 5 C s
Vector 176 Occ=0.000000D+00 E= 1.224848D+00
MO Center= 1.5D-01, -3.1D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.603203 6 C s 242 -7.536629 9 C s
43 6.818588 2 C s 126 6.259649 5 C s
213 -6.050554 8 C s 185 5.470409 7 C px
271 4.484665 10 C s 272 4.010715 10 C px
184 -3.963140 7 C s 156 3.414554 6 C px
Vector 177 Occ=0.000000D+00 E= 1.231099D+00
MO Center= 1.2D-01, -1.4D-01, -9.1D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.212168 7 C s 217 -11.127478 8 C s
242 9.222263 9 C s 213 -8.506514 8 C s
72 6.709325 3 C s 271 -6.200195 10 C s
43 -5.976107 2 C s 275 5.584387 10 C s
243 -5.531487 9 C px 214 5.164563 8 C px
Vector 178 Occ=0.000000D+00 E= 1.236833D+00
MO Center= 6.7D-01, 2.6D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.487857 8 C s 126 -10.104764 5 C s
217 -8.502029 8 C s 244 -5.326496 9 C py
39 -5.276949 2 C s 72 4.636090 3 C s
157 -4.095420 6 C py 186 4.018900 7 C py
272 -3.956273 10 C px 184 -3.678449 7 C s
Vector 179 Occ=0.000000D+00 E= 1.261887D+00
MO Center= -1.8D-02, -4.9D-02, -3.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.154024 2 C s 126 8.325856 5 C s
242 -7.287643 9 C s 74 6.848680 3 C py
130 -6.334459 5 C s 272 5.223891 10 C px
185 5.051764 7 C px 73 4.983955 3 C px
68 -4.936212 3 C s 246 4.891672 9 C s
Vector 180 Occ=0.000000D+00 E= 1.272447D+00
MO Center= 1.0D+00, 3.4D-01, 5.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.944099 9 C s 217 9.487394 8 C s
126 -9.249361 5 C s 68 9.158895 3 C s
242 -8.304309 9 C s 184 7.365760 7 C s
188 -7.228134 7 C s 215 -6.823360 8 C py
72 -6.217045 3 C s 155 -5.955025 6 C s
Vector 181 Occ=0.000000D+00 E= 1.284293D+00
MO Center= -5.6D-02, 6.2D-02, 8.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.774241 3 C s 217 11.707618 8 C s
43 -9.922905 2 C s 130 8.423139 5 C s
127 7.956209 5 C px 74 -6.885069 3 C py
155 -6.550809 6 C s 73 -6.517849 3 C px
97 -5.349936 4 O s 271 -4.576318 10 C s
Vector 182 Occ=0.000000D+00 E= 1.289021D+00
MO Center= -4.6D-01, -5.5D-02, 8.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.998836 10 C s 126 10.670303 5 C s
217 -9.703105 8 C s 68 8.914150 3 C s
97 -7.695762 4 O s 70 6.794324 3 C py
128 -6.048552 5 C py 213 5.188236 8 C s
101 -5.021917 4 O s 275 4.709430 10 C s
Vector 183 Occ=0.000000D+00 E= 1.311792D+00
MO Center= 4.9D-01, -6.1D-02, -1.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.014087 8 C s 43 -6.035906 2 C s
128 -5.366076 5 C py 155 4.825961 6 C s
213 -4.171472 8 C s 272 4.109023 10 C px
275 -3.913161 10 C s 276 -3.851575 10 C px
130 3.501821 5 C s 97 -3.288455 4 O s
Vector 184 Occ=0.000000D+00 E= 1.313091D+00
MO Center= 5.5D-01, 1.3D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.242941 10 C s 68 -8.342100 3 C s
43 6.407603 2 C s 127 -6.309283 5 C px
130 -6.107320 5 C s 39 5.493237 2 C s
97 -5.460860 4 O s 69 -5.410741 3 C px
184 4.050023 7 C s 213 -3.915708 8 C s
Vector 185 Occ=0.000000D+00 E= 1.319911D+00
MO Center= 5.7D-01, 9.9D-02, -3.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.283373 10 C s 217 6.693995 8 C s
126 -6.489158 5 C s 68 -6.079332 3 C s
155 5.559726 6 C s 127 -5.458907 5 C px
159 -4.265996 6 C s 242 -4.219887 9 C s
43 4.004784 2 C s 213 -3.916130 8 C s
Vector 186 Occ=0.000000D+00 E= 1.340611D+00
MO Center= 1.8D+00, 1.5D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 12.191523 5 C px 130 11.758068 5 C s
72 11.652394 3 C s 246 -11.383596 9 C s
43 7.454006 2 C s 126 -7.328905 5 C s
68 -6.199731 3 C s 73 6.200189 3 C px
242 5.764141 9 C s 188 -5.468949 7 C s
Vector 187 Occ=0.000000D+00 E= 1.345890D+00
MO Center= 7.1D-01, 5.4D-01, -3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.922495 6 C s 184 -15.736404 7 C s
242 12.287825 9 C s 217 9.445822 8 C s
156 8.758450 6 C px 271 -7.307928 10 C s
185 7.139564 7 C px 72 -6.287632 3 C s
276 -5.625782 10 C px 161 -5.425895 6 C py
Vector 188 Occ=0.000000D+00 E= 1.353486D+00
MO Center= 8.7D-01, 3.9D-02, -1.0D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.636779 9 C s 246 -7.387822 9 C s
215 6.800781 8 C py 213 -6.166648 8 C s
244 6.094178 9 C py 184 -5.759872 7 C s
188 4.715547 7 C s 219 -4.428560 8 C py
273 -4.097274 10 C py 39 -3.805675 2 C s
Vector 189 Occ=0.000000D+00 E= 1.359582D+00
MO Center= 3.0D-01, -6.6D-02, 5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.460166 2 C s 213 -9.101582 8 C s
74 6.835935 3 C py 39 6.358010 2 C s
159 -6.290549 6 C s 72 6.037081 3 C s
126 -6.010661 5 C s 73 5.949990 3 C px
242 5.717803 9 C s 188 -5.191960 7 C s
Vector 190 Occ=0.000000D+00 E= 1.369587D+00
MO Center= 7.0D-01, -4.2D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.136774 9 C s 188 -8.929904 7 C s
126 8.563657 5 C s 271 -8.060553 10 C s
243 -7.967332 9 C px 215 -7.239948 8 C py
272 -7.225108 10 C px 217 -7.152644 8 C s
248 6.825493 9 C py 275 6.776890 10 C s
Vector 191 Occ=0.000000D+00 E= 1.381844D+00
MO Center= 1.2D+00, 4.4D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.316702 9 C s 188 -7.651118 7 C s
219 6.920089 8 C py 215 -5.934389 8 C py
126 4.720334 5 C s 185 4.628502 7 C px
43 4.551125 2 C s 244 -4.493727 9 C py
189 -4.306910 7 C px 247 3.977565 9 C px
Vector 192 Occ=0.000000D+00 E= 1.386719D+00
MO Center= 5.5D-01, 2.5D-01, 9.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.213432 9 C s 272 -8.206925 10 C px
126 -7.260001 5 C s 128 7.243634 5 C py
243 -6.086435 9 C px 246 5.633779 9 C s
185 5.576429 7 C px 68 5.024731 3 C s
215 -4.952909 8 C py 217 4.968700 8 C s
Vector 193 Occ=0.000000D+00 E= 1.391910D+00
MO Center= 7.7D-01, -5.9D-02, -1.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.770193 6 C s 126 9.017447 5 C s
271 8.742620 10 C s 184 -8.422667 7 C s
213 8.463395 8 C s 243 5.065330 9 C px
159 4.733576 6 C s 217 -4.627378 8 C s
188 4.363992 7 C s 242 -4.384538 9 C s
Vector 194 Occ=0.000000D+00 E= 1.402356D+00
MO Center= 2.3D-01, 2.6D-01, 8.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.424376 5 C s 213 -6.485392 8 C s
68 -6.140780 3 C s 43 -4.784252 2 C s
157 4.733055 6 C py 242 -4.288499 9 C s
155 -4.052252 6 C s 218 -3.203936 8 C px
70 3.054636 3 C py 184 2.919706 7 C s
Vector 195 Occ=0.000000D+00 E= 1.407818D+00
MO Center= 6.5D-01, 3.6D-01, 9.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.885259 8 C s 184 7.601348 7 C s
68 7.396997 3 C s 242 7.336500 9 C s
155 -7.264346 6 C s 188 -6.493848 7 C s
128 -5.853515 5 C py 217 5.211238 8 C s
219 5.002746 8 C py 246 4.769561 9 C s
Vector 196 Occ=0.000000D+00 E= 1.421782D+00
MO Center= -1.1D+00, -5.3D-01, 2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.729883 7 C s 213 -9.142593 8 C s
128 -8.017731 5 C py 68 6.753072 3 C s
156 -6.418084 6 C px 242 6.380400 9 C s
185 -6.004703 7 C px 271 -5.545878 10 C s
244 5.374791 9 C py 272 5.364402 10 C px
Vector 197 Occ=0.000000D+00 E= 1.424434D+00
MO Center= 5.7D-01, 1.5D-01, 4.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.818488 8 C s 155 14.256449 6 C s
128 -12.240685 5 C py 242 -8.426870 9 C s
157 -7.223333 6 C py 184 -6.987145 7 C s
186 5.779377 7 C py 72 -5.598704 3 C s
272 5.341570 10 C px 97 -5.203201 4 O s
Vector 198 Occ=0.000000D+00 E= 1.444273D+00
MO Center= 4.9D-01, -2.1D-01, -9.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.364326 10 C s 184 -15.159610 7 C s
242 -14.980498 9 C s 126 -14.737056 5 C s
213 14.628686 8 C s 155 8.038904 6 C s
214 -5.699238 8 C px 243 4.754994 9 C px
244 -4.586377 9 C py 273 4.398538 10 C py
Vector 199 Occ=0.000000D+00 E= 1.461168D+00
MO Center= -2.7D-02, -2.6D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.983554 5 C s 155 -13.566059 6 C s
184 10.366354 7 C s 157 8.175921 6 C py
128 7.732784 5 C py 43 -7.456673 2 C s
242 4.971344 9 C s 39 -4.735794 2 C s
186 -4.015960 7 C py 68 -3.546825 3 C s
Vector 200 Occ=0.000000D+00 E= 1.478624D+00
MO Center= -8.1D-01, -6.3D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.101543 5 C s 271 -15.343767 10 C s
242 11.250328 9 C s 43 9.582402 2 C s
184 8.715434 7 C s 217 -8.642216 8 C s
155 -8.297508 6 C s 128 -6.977339 5 C py
68 -6.856177 3 C s 273 -6.496735 10 C py
Vector 201 Occ=0.000000D+00 E= 1.500918D+00
MO Center= -6.8D-01, -6.7D-01, -3.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.704593 5 C s 155 -11.791323 6 C s
68 -11.629385 3 C s 271 -9.910098 10 C s
39 9.565053 2 C s 184 4.980353 7 C s
273 -4.937547 10 C py 127 4.860242 5 C px
242 4.817899 9 C s 72 -3.936124 3 C s
Vector 202 Occ=0.000000D+00 E= 1.512393D+00
MO Center= -1.5D-01, -4.1D-01, 2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.047629 10 C s 130 9.712431 5 C s
126 -8.566303 5 C s 213 7.890296 8 C s
242 -7.758527 9 C s 155 6.914274 6 C s
217 6.663667 8 C s 184 -6.416098 7 C s
131 5.670784 5 C px 72 5.581380 3 C s
Vector 203 Occ=0.000000D+00 E= 1.535481D+00
MO Center= 1.2D+00, 2.0D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.232922 8 C s 130 24.078841 5 C s
159 -16.295372 6 C s 131 15.438711 5 C px
126 -14.781091 5 C s 188 -14.507680 7 C s
275 -14.552721 10 C s 246 -12.482073 9 C s
218 -11.386273 8 C px 68 11.044560 3 C s
Vector 204 Occ=0.000000D+00 E= 1.536174D+00
MO Center= 1.9D+00, -1.6D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -20.360709 9 C s 213 19.186896 8 C s
217 -18.679911 8 C s 184 -15.651586 7 C s
271 15.550978 10 C s 155 14.983373 6 C s
126 -12.906901 5 C s 275 9.030159 10 C s
130 -8.232331 5 C s 248 7.113460 9 C py
Vector 205 Occ=0.000000D+00 E= 1.545683D+00
MO Center= -1.9D-01, -1.7D-01, 2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.375477 2 C s 246 -12.171591 9 C s
131 9.460083 5 C px 155 9.419363 6 C s
184 -9.355443 7 C s 74 7.907524 3 C py
161 7.277032 6 C py 126 -7.038680 5 C s
39 6.756325 2 C s 73 6.743832 3 C px
Vector 206 Occ=0.000000D+00 E= 1.566770D+00
MO Center= 4.9D-01, 9.5D-02, -4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.890320 6 C s 271 -15.457944 10 C s
188 14.491603 7 C s 128 -11.959662 5 C py
246 -11.787920 9 C s 184 -10.578525 7 C s
190 -10.553693 7 C py 248 -8.622168 9 C py
132 -8.469051 5 C py 277 7.987361 10 C py
Vector 207 Occ=0.000000D+00 E= 1.583154D+00
MO Center= 3.8D-01, 8.3D-02, 4.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.400146 2 C s 130 -4.121087 5 C s
73 3.947689 3 C px 217 -3.236135 8 C s
74 2.963402 3 C py 271 2.955723 10 C s
276 2.746257 10 C px 68 2.678287 3 C s
313 -2.550554 13 H s 126 -2.449352 5 C s
Vector 208 Occ=0.000000D+00 E= 1.606153D+00
MO Center= -2.9D-01, 1.8D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.642114 2 C s 217 -6.922317 8 C s
130 -5.743355 5 C s 126 -5.247591 5 C s
68 4.441961 3 C s 271 4.458879 10 C s
97 4.256746 4 O s 39 -4.064050 2 C s
73 3.276926 3 C px 74 3.012764 3 C py
Vector 209 Occ=0.000000D+00 E= 1.614519D+00
MO Center= 1.2D-03, 2.3D-01, -5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.672394 8 C s 43 7.207163 2 C s
130 -6.861019 5 C s 126 -6.364882 5 C s
68 5.719725 3 C s 39 -5.561231 2 C s
35 3.498370 2 C s 97 3.166426 4 O s
155 3.146699 6 C s 157 -3.127517 6 C py
Vector 210 Occ=0.000000D+00 E= 1.649556D+00
MO Center= -8.9D-01, 1.9D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.908759 5 C s 39 9.603298 2 C s
155 5.825226 6 C s 184 -4.723824 7 C s
70 4.169312 3 C py 128 -3.578929 5 C py
127 3.478563 5 C px 72 3.330900 3 C s
188 -3.231057 7 C s 69 3.141069 3 C px
Vector 211 Occ=0.000000D+00 E= 1.696466D+00
MO Center= 1.3D+00, 3.1D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.014463 5 C s 130 9.054570 5 C s
43 -7.739179 2 C s 213 -6.275404 8 C s
188 -5.977167 7 C s 68 -5.618218 3 C s
218 -5.549913 8 C px 242 5.554741 9 C s
72 5.203070 3 C s 271 -5.135550 10 C s
Vector 212 Occ=0.000000D+00 E= 1.734770D+00
MO Center= 9.8D-01, 1.9D-01, -9.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.502976 9 C s 39 4.146979 2 C s
271 -3.896391 10 C s 127 3.101919 5 C px
188 -3.086859 7 C s 273 -3.048002 10 C py
219 2.991017 8 C py 246 2.970490 9 C s
43 2.870578 2 C s 155 -2.808111 6 C s
Vector 213 Occ=0.000000D+00 E= 1.769709D+00
MO Center= 4.1D-01, -2.1D-01, -4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.715222 10 C s 39 7.964801 2 C s
127 5.271829 5 C px 242 4.565036 9 C s
128 -3.311713 5 C py 70 2.935613 3 C py
188 2.812487 7 C s 35 -2.742207 2 C s
246 -2.653403 9 C s 126 2.625869 5 C s
Vector 214 Occ=0.000000D+00 E= 1.819614D+00
MO Center= -1.3D+00, -1.7D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.109876 2 C s 126 3.109819 5 C s
130 -2.719634 5 C s 271 -2.502145 10 C s
142 -2.395029 5 C dxz 57 -2.238520 2 C dyz
243 -1.962090 9 C px 69 -1.912316 3 C px
84 -1.759754 3 C dxz 10 -1.689344 1 O s
Vector 215 Occ=0.000000D+00 E= 1.866751D+00
MO Center= -8.9D-01, -3.1D-01, -1.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.355267 2 C s 155 -3.334666 6 C s
199 -3.175269 7 C dxy 242 3.119795 9 C s
228 2.849365 8 C dxy 43 -2.722311 2 C s
185 -2.729284 7 C px 83 2.598197 3 C dxy
140 -2.605990 5 C dxx 184 2.568596 7 C s
Vector 216 Occ=0.000000D+00 E= 1.877026D+00
MO Center= 3.5D-01, 3.9D-01, -2.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.955661 3 C px 39 4.789156 2 C s
128 4.568197 5 C py 246 -3.987878 9 C s
126 -3.813945 5 C s 127 3.617937 5 C px
272 -3.353418 10 C px 184 3.109218 7 C s
215 -3.045786 8 C py 141 -3.011053 5 C dxy
Vector 217 Occ=0.000000D+00 E= 1.924840D+00
MO Center= -6.1D-01, 8.2D-02, 5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.051031 6 C s 43 6.945741 2 C s
184 5.575315 7 C s 170 -4.733783 6 C dxy
39 4.195416 2 C s 74 3.855132 3 C py
199 -3.408384 7 C dxy 128 2.988124 5 C py
156 -2.854499 6 C px 73 2.820075 3 C px
Vector 218 Occ=0.000000D+00 E= 1.983857D+00
MO Center= 2.3D+00, 6.3D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.796377 8 C s 213 6.696354 8 C s
242 -4.066096 9 C s 228 -3.664471 8 C dxy
257 -3.551625 9 C dxy 244 -3.147749 9 C py
275 -3.163257 10 C s 230 3.054651 8 C dyy
72 -2.655996 3 C s 256 -2.311760 9 C dxx
Vector 219 Occ=0.000000D+00 E= 1.999019D+00
MO Center= 1.2D+00, 4.5D-02, -1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.931713 10 C dxy 242 3.906662 9 C s
43 3.731546 2 C s 127 3.456147 5 C px
271 -3.363052 10 C s 184 -3.218125 7 C s
257 3.132196 9 C dxy 215 2.922429 8 C py
228 2.763871 8 C dxy 68 2.427933 3 C s
Vector 220 Occ=0.000000D+00 E= 2.012033D+00
MO Center= -5.9D-01, 3.2D-01, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.567971 7 C s 155 -4.886012 6 C s
68 4.377331 3 C s 39 -4.245971 2 C s
213 -3.953223 8 C s 97 3.120592 4 O s
127 3.113792 5 C px 198 2.949934 7 C dxx
156 -2.743167 6 C px 128 2.687727 5 C py
Vector 221 Occ=0.000000D+00 E= 2.034539D+00
MO Center= -1.2D-02, -7.8D-02, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.975066 9 C s 271 -8.743015 10 C s
184 8.234491 7 C s 213 -7.962624 8 C s
126 7.499526 5 C s 155 -6.381047 6 C s
257 5.445440 9 C dxy 39 4.545701 2 C s
214 4.152878 8 C px 286 4.101193 10 C dxy
Vector 222 Occ=0.000000D+00 E= 2.071263D+00
MO Center= -1.1D+00, -5.7D-01, 7.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.673386 9 C s 184 -5.543268 7 C s
39 5.480180 2 C s 213 5.419267 8 C s
126 -4.163018 5 C s 151 3.845045 6 C s
217 3.751299 8 C s 271 3.739087 10 C s
68 -3.592382 3 C s 214 -3.465399 8 C px
Vector 223 Occ=0.000000D+00 E= 2.107894D+00
MO Center= -3.5D-01, 2.5D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -5.584895 10 C s 140 5.449029 5 C dxx
169 -5.315077 6 C dxx 68 5.283139 3 C s
151 -4.746610 6 C s 143 4.531546 5 C dyy
122 4.435551 5 C s 180 4.395552 7 C s
288 -4.408017 10 C dyy 155 -4.317795 6 C s
Vector 224 Occ=0.000000D+00 E= 2.181319D+00
MO Center= -1.7D+00, -8.3D-01, 7.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.170243 1 O s 155 -4.697332 6 C s
126 4.219479 5 C s 143 4.217020 5 C dyy
170 -4.031168 6 C dxy 184 3.962748 7 C s
285 -3.399974 10 C dxx 127 3.370253 5 C px
213 -3.169770 8 C s 271 -2.803098 10 C s
Vector 225 Occ=0.000000D+00 E= 2.200956D+00
MO Center= -7.2D-01, -3.2D-01, 4.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.582952 6 C dxy 43 -5.765396 2 C s
141 5.750228 5 C dxy 362 4.959579 18 H s
322 4.205829 14 H s 155 3.967744 6 C s
288 -3.972411 10 C dyy 271 3.936351 10 C s
286 -3.808670 10 C dxy 257 -3.742468 9 C dxy
Vector 226 Occ=0.000000D+00 E= 2.230625D+00
MO Center= -1.1D+00, -5.6D-01, 3.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.639160 6 C dxy 322 5.298364 14 H s
126 -4.187167 5 C s 140 4.133858 5 C dxx
155 4.100788 6 C s 184 -3.604327 7 C s
332 -3.344892 15 H s 43 -3.302350 2 C s
271 3.106728 10 C s 143 -3.024981 5 C dyy
Vector 227 Occ=0.000000D+00 E= 2.286442D+00
MO Center= -6.2D-01, -2.7D-01, -8.9D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 8.394781 7 C dyy 332 -8.026076 15 H s
184 -7.070214 7 C s 227 -6.851369 8 C dxx
180 6.298141 7 C s 342 6.325331 16 H s
155 5.021376 6 C s 209 -4.813784 8 C s
322 4.666522 14 H s 213 4.503302 8 C s
Vector 228 Occ=0.000000D+00 E= 2.295763D+00
MO Center= -3.7D-01, -5.0D-01, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.595381 17 H s 257 7.052755 9 C dxy
362 -6.149640 18 H s 10 5.808742 1 O s
288 5.793647 10 C dyy 238 -5.551329 9 C s
242 5.297818 9 C s 259 -4.817355 9 C dyy
256 -4.598526 9 C dxx 267 4.130707 10 C s
Vector 229 Occ=0.000000D+00 E= 2.315505D+00
MO Center= 9.6D-01, 2.1D-01, -9.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.401730 8 C s 227 -13.996228 8 C dxx
342 13.825697 16 H s 257 -13.713520 9 C dxy
242 -12.284919 9 C s 352 -12.338386 17 H s
201 11.851138 7 C dyy 332 -11.669805 15 H s
184 -11.015468 7 C s 271 9.607150 10 C s
Vector 230 Occ=0.000000D+00 E= 2.386868D+00
MO Center= -1.7D+00, -9.7D-01, 2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.838615 1 O s 292 -6.260541 11 H s
257 -5.232958 9 C dxy 271 5.031620 10 C s
288 -4.549291 10 C dyy 352 -4.489926 17 H s
362 4.471326 18 H s 83 -4.347215 3 C dxy
242 -3.594686 9 C s 151 3.343317 6 C s
Vector 231 Occ=0.000000D+00 E= 2.588575D+00
MO Center= -1.5D+00, 1.0D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.864617 2 C s 74 7.247591 3 C py
97 -5.406703 4 O s 170 -5.226146 6 C dxy
141 -5.112924 5 C dxy 73 4.537709 3 C px
322 -4.177840 14 H s 332 4.022629 15 H s
130 -3.817492 5 C s 82 3.764175 3 C dxx
Vector 232 Occ=0.000000D+00 E= 2.589794D+00
MO Center= -1.7D+00, 4.7D-01, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.335578 4 O s 70 -5.609344 3 C py
271 5.305806 10 C s 128 4.314013 5 C py
98 4.075616 4 O px 68 -3.978374 3 C s
101 3.650296 4 O s 69 3.445563 3 C px
39 -3.097292 2 C s 64 -2.891351 3 C s
Vector 233 Occ=0.000000D+00 E= 2.628862D+00
MO Center= 1.1D+00, 3.5D-01, -9.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.570932 8 C s 72 -1.909104 3 C s
276 -1.453643 10 C px 246 1.440205 9 C s
74 -1.346412 3 C py 73 -1.287729 3 C px
160 -1.240376 6 C px 161 -1.076024 6 C py
39 1.044776 2 C s 43 -1.039630 2 C s
Vector 234 Occ=0.000000D+00 E= 2.640500D+00
MO Center= -1.6D+00, -9.8D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.501760 8 C s 72 -4.450575 3 C s
276 -3.424559 10 C px 160 -3.143398 6 C px
184 2.992343 7 C s 155 -2.875536 6 C s
246 2.613817 9 C s 275 -2.534915 10 C s
213 -2.485614 8 C s 68 2.238128 3 C s
Vector 235 Occ=0.000000D+00 E= 2.740941D+00
MO Center= -2.9D-01, -3.7D-01, -2.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.828577 12 H s 39 -2.478022 2 C s
141 2.130119 5 C dxy 83 1.980645 3 C dxy
97 1.928299 4 O s 70 -1.885679 3 C py
170 1.678452 6 C dxy 332 -1.586792 15 H s
151 -1.506182 6 C s 201 1.440010 7 C dyy
Vector 236 Occ=0.000000D+00 E= 2.784427D+00
MO Center= 2.2D+00, 6.4D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.201708 9 C pz 183 1.173241 7 C pz
237 0.890613 9 C pz 179 -0.869185 7 C pz
231 -0.721553 8 C dyz 43 0.694894 2 C s
287 0.442022 10 C dxz 171 -0.368408 6 C dxz
245 0.342574 9 C pz 187 -0.331127 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.792091D+00
MO Center= 2.1D+00, 6.7D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.352500 8 C pz 208 -0.993152 8 C pz
154 -0.714096 6 C pz 270 -0.652244 10 C pz
43 -0.641757 2 C s 302 0.544846 12 H s
304 -0.539382 12 H s 150 0.524030 6 C pz
200 -0.512778 7 C dxz 130 0.486046 5 C s
Vector 238 Occ=0.000000D+00 E= 2.808473D+00
MO Center= 2.4D+00, 7.0D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.892924 2 C s 246 -4.900461 9 C s
217 -4.450926 8 C s 127 4.402529 5 C px
352 -4.339169 17 H s 68 3.934349 3 C s
131 3.850905 5 C px 332 -3.857001 15 H s
126 -3.804940 5 C s 72 3.316815 3 C s
Vector 239 Occ=0.000000D+00 E= 2.843972D+00
MO Center= 6.9D-01, 3.2D-01, -4.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.863533 2 C s 130 -1.468498 5 C s
302 1.398515 12 H s 68 1.169014 3 C s
154 -1.166294 6 C pz 39 -1.081613 2 C s
270 1.042655 10 C pz 72 -0.946546 3 C s
144 0.852328 5 C dyz 150 0.830203 6 C pz
Vector 240 Occ=0.000000D+00 E= 2.881375D+00
MO Center= -6.5D-02, -2.7D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.649170 2 C s 188 3.374149 7 C s
130 -2.551989 5 C s 126 2.413016 5 C s
332 2.306453 15 H s 362 -2.196440 18 H s
72 -2.044401 3 C s 273 -1.813432 10 C py
352 -1.794826 17 H s 302 -1.658118 12 H s
Vector 241 Occ=0.000000D+00 E= 2.902055D+00
MO Center= 8.6D-01, 2.0D-01, -6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.729879 9 C s 322 -2.715848 14 H s
362 2.343738 18 H s 352 2.090664 17 H s
332 -1.828686 15 H s 188 -1.471773 7 C s
128 -1.394280 5 C py 219 1.393389 8 C py
156 -1.310601 6 C px 302 -1.290119 12 H s
Vector 242 Occ=0.000000D+00 E= 2.919159D+00
MO Center= -4.5D-01, -2.4D-01, 5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.930859 12 H s 39 1.820186 2 C s
362 1.586560 18 H s 332 -1.456687 15 H s
67 1.323722 3 C pz 312 -1.223771 13 H s
128 -1.212317 5 C py 213 1.141947 8 C s
288 -1.085340 10 C dyy 186 1.038930 7 C py
Vector 243 Occ=0.000000D+00 E= 2.943580D+00
MO Center= -8.4D-01, -9.8D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.743694 2 C s 130 -5.029755 5 C s
312 4.253772 13 H s 271 -4.134044 10 C s
242 3.452203 9 C s 97 -3.431017 4 O s
72 -3.247215 3 C s 39 -2.960705 2 C s
155 -2.916983 6 C s 74 2.511683 3 C py
Vector 244 Occ=0.000000D+00 E= 2.991086D+00
MO Center= 1.2D+00, 6.3D-01, -9.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 5.068325 16 H s 213 4.629773 8 C s
214 -4.141914 8 C px 127 2.871852 5 C px
242 -2.697605 9 C s 155 -2.667649 6 C s
227 -2.592394 8 C dxx 130 2.515458 5 C s
209 -2.442719 8 C s 217 2.320788 8 C s
Vector 245 Occ=0.000000D+00 E= 3.035261D+00
MO Center= 1.6D+00, 2.8D-01, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.081756 10 C s 273 2.884704 10 C py
131 -2.572639 5 C px 127 -2.553298 5 C px
242 -2.308728 9 C s 43 -2.188278 2 C s
246 2.141850 9 C s 126 -1.930698 5 C s
159 1.899968 6 C s 70 -1.848940 3 C py
Vector 246 Occ=0.000000D+00 E= 3.055091D+00
MO Center= 1.2D+00, 5.4D-01, -9.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.860859 6 C s 43 1.731937 2 C s
184 -1.565481 7 C s 217 -1.512718 8 C s
156 1.029576 6 C px 73 1.001069 3 C px
186 0.941792 7 C py 157 -0.926393 6 C py
276 0.907458 10 C px 68 -0.871861 3 C s
Vector 247 Occ=0.000000D+00 E= 3.062131D+00
MO Center= 7.9D-01, 1.8D-01, -4.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.584821 6 C s 184 -4.445055 7 C s
322 3.452919 14 H s 97 3.336111 4 O s
156 3.080153 6 C px 127 -2.875348 5 C px
157 -2.770935 6 C py 242 2.722814 9 C s
186 2.644528 7 C py 352 2.577768 17 H s
Vector 248 Occ=0.000000D+00 E= 3.077630D+00
MO Center= 5.4D-01, 1.5D-01, -2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.748008 10 C s 242 4.456873 9 C s
362 -4.056456 18 H s 273 -3.897196 10 C py
184 -3.584777 7 C s 332 -3.279744 15 H s
186 2.690028 7 C py 267 2.595069 10 C s
322 2.548440 14 H s 155 2.473909 6 C s
Vector 249 Occ=0.000000D+00 E= 3.099070D+00
MO Center= 6.0D-01, 1.1D-01, -1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.689406 2 C s 43 2.616470 2 C s
127 2.384767 5 C px 68 2.000374 3 C s
217 2.001271 8 C s 246 -1.885622 9 C s
101 -1.831513 4 O s 126 1.779116 5 C s
74 1.770199 3 C py 213 1.685327 8 C s
Vector 250 Occ=0.000000D+00 E= 3.129936D+00
MO Center= 1.5D+00, 4.8D-01, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.481546 2 C s 212 0.882246 8 C pz
125 -0.861299 5 C pz 241 -0.840096 9 C pz
183 -0.827787 7 C pz 270 0.826765 10 C pz
154 0.799653 6 C pz 202 0.791056 7 C dyz
142 -0.753780 5 C dxz 289 0.722231 10 C dyz
Vector 251 Occ=0.000000D+00 E= 3.162990D+00
MO Center= -1.6D+00, -1.2D+00, -1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.631754 2 C s 10 5.588513 1 O s
14 -4.761693 1 O s 184 -3.130004 7 C s
242 -3.057808 9 C s 130 -2.927122 5 C s
155 2.940773 6 C s 271 2.755660 10 C s
213 2.364232 8 C s 217 -2.265569 8 C s
Vector 252 Occ=0.000000D+00 E= 3.182276D+00
MO Center= 8.6D-01, 1.6D-01, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.284385 7 C s 217 -2.856623 8 C s
155 -2.693637 6 C s 242 2.648627 9 C s
97 2.417159 4 O s 10 2.236260 1 O s
72 2.014172 3 C s 156 -1.865423 6 C px
271 -1.860057 10 C s 214 1.783224 8 C px
Vector 253 Occ=0.000000D+00 E= 3.202771D+00
MO Center= -1.1D+00, 4.7D-02, 2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.578840 4 O s 43 3.152139 2 C s
271 2.837947 10 C s 101 -2.726339 4 O s
74 2.564288 3 C py 312 2.418190 13 H s
114 -2.149030 4 O dyy 116 -2.092634 4 O dzz
111 -1.788719 4 O dxx 362 1.751851 18 H s
Vector 254 Occ=0.000000D+00 E= 3.227091D+00
MO Center= -7.0D-01, -2.6D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.864966 4 O s 213 -3.686585 8 C s
72 3.179125 3 C s 155 -2.594933 6 C s
10 -2.341364 1 O s 352 2.348483 17 H s
217 -2.323845 8 C s 288 2.298728 10 C dyy
126 2.116311 5 C s 130 2.054416 5 C s
Vector 255 Occ=0.000000D+00 E= 3.257521D+00
MO Center= 1.1D+00, 5.3D-01, -6.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.058740 7 C s 126 -2.245288 5 C s
130 -2.250400 5 C s 246 2.239616 9 C s
72 -2.134280 3 C s 213 2.103957 8 C s
131 -1.875916 5 C px 39 -1.855224 2 C s
273 1.827745 10 C py 244 -1.659760 9 C py
Vector 256 Occ=0.000000D+00 E= 3.278727D+00
MO Center= 1.6D+00, 5.8D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -1.586486 9 C s 217 1.560727 8 C s
271 1.292261 10 C s 126 -1.142789 5 C s
213 0.871455 8 C s 68 0.777222 3 C s
196 0.780400 7 C dyz 275 -0.750540 10 C s
254 0.727850 9 C dyz 155 0.687039 6 C s
Vector 257 Occ=0.000000D+00 E= 3.285961D+00
MO Center= 1.1D+00, 4.2D-01, -7.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.552425 8 C s 242 -5.192812 9 C s
184 -2.931829 7 C s 271 2.783299 10 C s
275 -2.406221 10 C s 130 2.137801 5 C s
342 2.006219 16 H s 159 -1.934697 6 C s
214 -1.859303 8 C px 218 -1.832207 8 C px
Vector 258 Occ=0.000000D+00 E= 3.298627D+00
MO Center= 1.5D+00, 1.3D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.873124 8 C s 242 -1.979077 9 C s
184 -1.723561 7 C s 97 -1.387506 4 O s
43 -1.221847 2 C s 130 1.207596 5 C s
10 -1.194175 1 O s 39 1.080180 2 C s
275 -0.955914 10 C s 159 -0.933787 6 C s
Vector 259 Occ=0.000000D+00 E= 3.323582D+00
MO Center= 9.7D-01, 3.6D-01, -5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.971847 9 C s 126 -2.961461 5 C s
97 -2.170286 4 O s 184 -2.076706 7 C s
271 2.073621 10 C s 155 -2.001468 6 C s
213 1.848553 8 C s 215 1.714790 8 C py
352 -1.601952 17 H s 83 -1.571884 3 C dxy
Vector 260 Occ=0.000000D+00 E= 3.331709D+00
MO Center= 5.1D-01, 1.5D-01, -1.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.154483 10 C s 184 -2.760407 7 C s
97 -2.248505 4 O s 155 -2.145490 6 C s
126 -1.877943 5 C s 242 1.885738 9 C s
217 1.862332 8 C s 246 -1.428475 9 C s
275 -1.392719 10 C s 215 1.292885 8 C py
Vector 261 Occ=0.000000D+00 E= 3.353124D+00
MO Center= 4.9D-01, 9.9D-02, -2.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.343883 1 O s 217 1.340936 8 C s
39 -1.227984 2 C s 246 1.132649 9 C s
78 1.029091 3 C dxz 188 -0.952850 7 C s
218 -0.818763 8 C px 194 -0.734837 7 C dxz
190 0.727463 7 C py 276 -0.699764 10 C px
Vector 262 Occ=0.000000D+00 E= 3.369508D+00
MO Center= 1.5D+00, 4.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.535719 10 C s 188 2.671014 7 C s
184 -2.080778 7 C s 130 -2.019544 5 C s
128 1.906188 5 C py 39 -1.828183 2 C s
277 1.714713 10 C py 72 -1.585982 3 C s
155 -1.481846 6 C s 364 1.381253 18 H s
Vector 263 Occ=0.000000D+00 E= 3.378950D+00
MO Center= 5.7D-01, -3.7D-02, 3.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.248480 2 C s 126 -5.021448 5 C s
155 -3.580893 6 C s 217 -3.237151 8 C s
246 -2.830009 9 C s 97 2.780517 4 O s
10 2.701009 1 O s 273 2.673551 10 C py
131 2.405030 5 C px 213 2.408193 8 C s
Vector 264 Occ=0.000000D+00 E= 3.384651D+00
MO Center= 1.9D+00, 7.4D-01, -1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.785207 10 C s 155 -4.326576 6 C s
128 4.009902 5 C py 190 -3.821046 7 C py
186 -3.633676 7 C py 243 3.593075 9 C px
157 3.570968 6 C py 273 3.269961 10 C py
188 3.161093 7 C s 126 2.786946 5 C s
Vector 265 Occ=0.000000D+00 E= 3.406074D+00
MO Center= 1.3D+00, 2.9D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.392712 5 C s 155 -5.056897 6 C s
217 4.862920 8 C s 271 -3.673719 10 C s
127 3.608762 5 C px 131 3.443079 5 C px
10 3.322872 1 O s 218 -3.328225 8 C px
246 -3.005059 9 C s 188 -2.866763 7 C s
Vector 266 Occ=0.000000D+00 E= 3.424078D+00
MO Center= -2.4D-01, -5.6D-02, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.961324 1 O s 39 -3.809982 2 C s
213 -3.803752 8 C s 43 3.082372 2 C s
130 -2.409146 5 C s 242 2.175189 9 C s
70 -1.718645 3 C py 352 1.704578 17 H s
244 1.695342 9 C py 342 -1.679733 16 H s
Vector 267 Occ=0.000000D+00 E= 3.445276D+00
MO Center= -7.2D-01, -4.4D-01, 1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.889072 1 O s 70 -2.852879 3 C py
242 2.804572 9 C s 128 2.736887 5 C py
39 -2.349253 2 C s 97 2.006476 4 O s
126 -1.909250 5 C s 72 -1.750777 3 C s
155 -1.706730 6 C s 41 -1.597178 2 C py
Vector 268 Occ=0.000000D+00 E= 3.455303D+00
MO Center= -4.7D-02, -3.4D-01, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.827032 2 C s 213 -4.848162 8 C s
68 -4.107178 3 C s 217 -4.073023 8 C s
39 3.571905 2 C s 130 -2.756822 5 C s
10 2.550293 1 O s 242 2.511248 9 C s
244 2.515643 9 C py 126 2.292337 5 C s
Vector 269 Occ=0.000000D+00 E= 3.469379D+00
MO Center= -9.1D-02, -3.6D-01, 6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.369239 8 C s 68 3.053277 3 C s
39 -2.803281 2 C s 155 -2.553902 6 C s
126 -2.280133 5 C s 70 -2.259199 3 C py
10 -2.196276 1 O s 43 -2.179665 2 C s
130 2.174698 5 C s 128 2.012419 5 C py
Vector 270 Occ=0.000000D+00 E= 3.488732D+00
MO Center= 1.0D+00, 5.0D-02, -6.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.045602 7 C s 213 -6.215119 8 C s
271 -4.800486 10 C s 130 3.537536 5 C s
257 3.367408 9 C dxy 352 3.380729 17 H s
156 -3.348351 6 C px 332 3.281297 15 H s
322 -3.196303 14 H s 155 -3.136672 6 C s
Vector 271 Occ=0.000000D+00 E= 3.494117D+00
MO Center= 1.1D+00, 1.3D-01, -9.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.055870 5 C s 271 -5.090570 10 C s
246 -4.275954 9 C s 127 4.189993 5 C px
72 4.168386 3 C s 217 4.065961 8 C s
242 3.748099 9 C s 188 -3.046927 7 C s
131 2.759524 5 C px 43 -2.685818 2 C s
Vector 272 Occ=0.000000D+00 E= 3.531300D+00
MO Center= 7.8D-01, 1.1D-01, -3.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.276099 3 C s 271 5.080136 10 C s
126 -4.619325 5 C s 213 3.458523 8 C s
184 -3.438805 7 C s 242 -3.409323 9 C s
352 -2.894557 17 H s 128 2.833660 5 C py
39 -2.676650 2 C s 130 2.539881 5 C s
Vector 273 Occ=0.000000D+00 E= 3.536959D+00
MO Center= 7.9D-01, 1.3D-01, -2.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.498496 10 C s 128 4.123911 5 C py
126 -3.911466 5 C s 130 2.962538 5 C s
188 -2.923464 7 C s 68 2.739775 3 C s
97 2.628186 4 O s 352 -2.388446 17 H s
184 -2.243989 7 C s 242 -2.171474 9 C s
Vector 274 Occ=0.000000D+00 E= 3.544042D+00
MO Center= 1.3D+00, 3.1D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.035177 3 C s 202 -0.877137 7 C dyz
342 0.807218 16 H s 196 0.800435 7 C dyz
281 -0.777770 10 C dxz 229 0.744694 8 C dxz
55 -0.737154 2 C dxz 155 0.680642 6 C s
57 -0.673227 2 C dyz 257 -0.651379 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.565918D+00
MO Center= 6.4D-01, -2.2D-01, -2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.603784 6 C s 213 2.525563 8 C s
312 -1.960625 13 H s 184 -1.848931 7 C s
68 1.780693 3 C s 38 1.696477 2 C pz
128 -1.596725 5 C py 246 -1.541630 9 C s
43 1.510345 2 C s 57 -1.446255 2 C dyz
Vector 276 Occ=0.000000D+00 E= 3.574032D+00
MO Center= 1.1D-01, -1.2D-01, 9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.543126 9 C s 271 -3.750780 10 C s
332 3.179330 15 H s 155 -3.088140 6 C s
213 -2.948118 8 C s 302 2.647508 12 H s
10 -2.573873 1 O s 201 -2.122153 7 C dyy
180 -2.109515 7 C s 126 2.080920 5 C s
Vector 277 Occ=0.000000D+00 E= 3.583186D+00
MO Center= 6.7D-01, 2.7D-01, -2.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.746974 3 C s 130 4.028354 5 C s
131 4.037739 5 C px 246 -3.862427 9 C s
97 3.248472 4 O s 188 -2.867752 7 C s
161 2.793745 6 C py 43 2.598985 2 C s
362 -2.342390 18 H s 73 2.307996 3 C px
Vector 278 Occ=0.000000D+00 E= 3.594121D+00
MO Center= 2.6D-01, -6.8D-02, 3.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.750913 6 C s 126 -4.786619 5 C s
128 -3.786656 5 C py 43 2.816025 2 C s
70 2.419586 3 C py 39 2.212073 2 C s
184 -2.040285 7 C s 242 -1.884728 9 C s
170 1.856829 6 C dxy 157 -1.846706 6 C py
Vector 279 Occ=0.000000D+00 E= 3.597909D+00
MO Center= -5.0D-01, -6.6D-01, 1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.796915 8 C s 184 -4.042583 7 C s
242 -3.232059 9 C s 155 2.290903 6 C s
74 -2.166250 3 C py 43 -2.114134 2 C s
97 -2.093358 4 O s 312 -2.077593 13 H s
40 1.983921 2 C px 69 -1.958322 3 C px
Vector 280 Occ=0.000000D+00 E= 3.608971D+00
MO Center= 6.8D-01, 1.2D-01, -4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.290129 6 C s 128 -6.228068 5 C py
271 -4.951098 10 C s 70 3.649829 3 C py
184 -3.621256 7 C s 39 3.324953 2 C s
97 -2.833011 4 O s 126 -2.374632 5 C s
170 2.343888 6 C dxy 362 1.884706 18 H s
Vector 281 Occ=0.000000D+00 E= 3.637142D+00
MO Center= 1.8D-01, -4.4D-04, 5.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.969398 9 C s 155 2.783536 6 C s
302 -2.458030 12 H s 213 2.443909 8 C s
184 -2.070637 7 C s 332 -1.648545 15 H s
57 1.622285 2 C dyz 128 -1.532641 5 C py
272 1.445761 10 C px 10 1.421827 1 O s
Vector 282 Occ=0.000000D+00 E= 3.650951D+00
MO Center= -5.6D-02, -7.3D-02, 4.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.554939 5 C s 271 -6.510640 10 C s
155 -5.483573 6 C s 342 -3.873959 16 H s
242 3.608553 9 C s 332 3.370124 15 H s
127 3.281833 5 C px 227 3.202936 8 C dxx
157 2.867033 6 C py 201 -2.876579 7 C dyy
Vector 283 Occ=0.000000D+00 E= 3.692062D+00
MO Center= 1.3D+00, 4.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.811603 8 C s 242 -4.772233 9 C s
217 -4.416121 8 C s 130 -3.625667 5 C s
184 -3.390579 7 C s 271 2.907377 10 C s
43 2.592724 2 C s 126 -2.581394 5 C s
141 -2.458446 5 C dxy 244 -2.449346 9 C py
Vector 284 Occ=0.000000D+00 E= 3.704930D+00
MO Center= -1.1D+00, -9.6D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.271987 9 C s 213 4.981312 8 C s
155 4.745206 6 C s 184 -4.604916 7 C s
43 -4.516668 2 C s 271 4.184006 10 C s
97 -3.021237 4 O s 127 -2.923359 5 C px
70 2.528736 3 C py 131 -2.353301 5 C px
Vector 285 Occ=0.000000D+00 E= 3.718297D+00
MO Center= 4.8D-01, 1.3D-01, -3.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.772902 2 C s 126 -4.078764 5 C s
217 -3.158814 8 C s 74 2.663553 3 C py
155 2.615754 6 C s 130 -2.310917 5 C s
257 2.186923 9 C dxy 213 2.167169 8 C s
73 2.086794 3 C px 39 -1.932484 2 C s
Vector 286 Occ=0.000000D+00 E= 3.729044D+00
MO Center= 5.8D-01, 3.3D-01, -4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.717354 3 C s 127 5.326770 5 C px
43 4.706802 2 C s 199 -4.125886 7 C dxy
69 3.819995 3 C px 126 -3.710808 5 C s
159 -2.964876 6 C s 228 2.671467 8 C dxy
362 -2.570805 18 H s 74 2.532376 3 C py
Vector 287 Occ=0.000000D+00 E= 3.747694D+00
MO Center= 7.8D-01, 7.1D-02, -3.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.050176 6 C s 126 -5.467922 5 C s
184 -5.150027 7 C s 213 4.935906 8 C s
246 -3.772394 9 C s 188 3.725949 7 C s
257 3.502415 9 C dxy 242 -3.416513 9 C s
271 3.371655 10 C s 273 3.295649 10 C py
Vector 288 Occ=0.000000D+00 E= 3.758216D+00
MO Center= 7.5D-01, 9.3D-02, -3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.974023 6 C s 126 5.714160 5 C s
213 -4.920821 8 C s 242 4.748536 9 C s
184 4.699964 7 C s 271 -3.359782 10 C s
217 3.008138 8 C s 43 -2.961833 2 C s
257 -2.796789 9 C dxy 157 2.666127 6 C py
Vector 289 Occ=0.000000D+00 E= 3.774584D+00
MO Center= 9.0D-01, -5.5D-02, -9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -6.646307 9 C s 188 6.530592 7 C s
219 -5.259318 8 C py 126 -4.491598 5 C s
68 4.073931 3 C s 275 -4.047393 10 C s
128 3.875449 5 C py 271 3.821536 10 C s
248 -3.533971 9 C py 217 3.389193 8 C s
Vector 290 Occ=0.000000D+00 E= 3.831669D+00
MO Center= -5.2D-02, 4.6D-03, 3.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.953705 7 C s 242 9.272100 9 C s
213 -9.053919 8 C s 155 -8.934379 6 C s
217 -8.910920 8 C s 271 -8.872873 10 C s
126 6.938939 5 C s 68 5.495779 3 C s
257 -4.436637 9 C dxy 156 -4.165273 6 C px
Vector 291 Occ=0.000000D+00 E= 3.850677D+00
MO Center= -1.4D+00, -3.3D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.440613 9 C s 184 10.365677 7 C s
271 -10.315852 10 C s 126 10.084266 5 C s
155 -10.074336 6 C s 213 -9.835537 8 C s
257 -5.092602 9 C dxy 127 4.772205 5 C px
186 -4.747954 7 C py 214 4.633893 8 C px
Vector 292 Occ=0.000000D+00 E= 3.868306D+00
MO Center= -6.2D-01, -2.7D-01, 5.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.470477 5 C s 271 -12.194067 10 C s
155 -10.056813 6 C s 213 -9.756013 8 C s
184 9.536750 7 C s 242 9.446448 9 C s
127 7.898192 5 C px 273 -6.206629 10 C py
257 -5.246811 9 C dxy 214 4.390464 8 C px
Vector 293 Occ=0.000000D+00 E= 3.920191D+00
MO Center= -3.4D-01, -8.9D-01, 8.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.487163 10 C s 43 4.443691 2 C s
242 -4.277349 9 C s 126 -4.091534 5 C s
141 -3.637378 5 C dxy 83 -3.155694 3 C dxy
267 -3.076339 10 C s 184 -2.832805 7 C s
213 2.815437 8 C s 288 -2.599157 10 C dyy
Vector 294 Occ=0.000000D+00 E= 3.936233D+00
MO Center= 2.5D+00, 9.2D-01, -2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.399256 10 C s 126 -1.522482 5 C s
242 -1.280811 9 C s 127 -0.965739 5 C px
83 -0.932078 3 C dxy 213 0.884184 8 C s
184 -0.869776 7 C s 70 -0.822845 3 C py
273 0.788542 10 C py 267 -0.769110 10 C s
Vector 295 Occ=0.000000D+00 E= 3.958441D+00
MO Center= 2.8D-01, -3.7D-01, 3.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -2.320028 10 C dxy 169 2.165812 6 C dxx
43 -1.875032 2 C s 141 1.877598 5 C dxy
157 1.763217 6 C py 228 1.769570 8 C dxy
185 1.664502 7 C px 322 -1.588782 14 H s
130 1.573848 5 C s 128 1.558085 5 C py
Vector 296 Occ=0.000000D+00 E= 3.971665D+00
MO Center= 2.0D+00, 8.8D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.531771 2 C s 271 -1.391327 10 C s
39 1.289313 2 C s 128 -1.253358 5 C py
126 0.980724 5 C s 362 -0.908320 18 H s
83 0.838702 3 C dxy 286 0.788551 10 C dxy
272 0.782334 10 C px 188 0.759963 7 C s
Vector 297 Occ=0.000000D+00 E= 3.981711D+00
MO Center= -5.9D-02, -4.0D-01, 1.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.354966 5 C s 141 -3.320655 5 C dxy
68 3.078095 3 C s 126 -3.010526 5 C s
128 -2.921451 5 C py 246 -2.728698 9 C s
242 -2.588937 9 C s 272 2.550226 10 C px
352 -2.310971 17 H s 155 2.281351 6 C s
Vector 298 Occ=0.000000D+00 E= 3.989397D+00
MO Center= 1.9D+00, 5.9D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.512136 10 C s 126 -2.273974 5 C s
68 1.596468 3 C s 39 -1.426530 2 C s
288 -1.273240 10 C dyy 130 1.243001 5 C s
83 -1.123143 3 C dxy 242 -1.114958 9 C s
362 1.108432 18 H s 267 -1.056408 10 C s
Vector 299 Occ=0.000000D+00 E= 3.999486D+00
MO Center= 6.5D-01, -4.1D-01, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.616518 10 C s 126 -3.162773 5 C s
362 2.876492 18 H s 128 2.734160 5 C py
288 -2.724292 10 C dyy 83 -2.642061 3 C dxy
39 -2.556181 2 C s 267 -2.411025 10 C s
272 -1.810001 10 C px 140 1.769039 5 C dxx
Vector 300 Occ=0.000000D+00 E= 4.016313D+00
MO Center= 8.1D-01, 8.7D-01, 3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -2.338735 18 H s 155 2.229958 6 C s
271 -2.207099 10 C s 288 2.189460 10 C dyy
184 -1.996921 7 C s 128 -1.821328 5 C py
267 1.758542 10 C s 272 1.695382 10 C px
286 1.539682 10 C dxy 83 1.504557 3 C dxy
Vector 301 Occ=0.000000D+00 E= 4.020349D+00
MO Center= 5.2D-01, -6.7D-01, 7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.667260 6 C s 184 -2.323901 7 C s
362 -2.193301 18 H s 288 2.083236 10 C dyy
128 -1.621798 5 C py 213 1.622634 8 C s
267 1.611150 10 C s 272 1.600831 10 C px
286 1.543608 10 C dxy 271 -1.351643 10 C s
Vector 302 Occ=0.000000D+00 E= 4.067094D+00
MO Center= 1.1D+00, 5.8D-01, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.827091 6 C s 126 -5.114430 5 C s
184 -4.229392 7 C s 332 -4.128603 15 H s
201 3.777339 7 C dyy 170 3.732159 6 C dxy
246 -3.352967 9 C s 322 3.334130 14 H s
180 2.738596 7 C s 97 -2.622832 4 O s
Vector 303 Occ=0.000000D+00 E= 4.083045D+00
MO Center= 5.3D-02, -3.7D-01, -5.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.442000 8 C s 43 -3.411049 2 C s
342 3.406193 16 H s 227 -3.250047 8 C dxx
209 -3.220317 8 C s 184 -2.699637 7 C s
126 -2.507183 5 C s 122 2.212182 5 C s
73 -1.889500 3 C px 271 1.855984 10 C s
Vector 304 Occ=0.000000D+00 E= 4.091295D+00
MO Center= 4.9D-01, -5.2D-02, 9.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.380602 6 C s 271 -2.893048 10 C s
322 2.863734 14 H s 170 2.705840 6 C dxy
151 -2.589160 6 C s 43 -2.384658 2 C s
141 2.311383 5 C dxy 332 2.081704 15 H s
201 -1.917337 7 C dyy 257 -1.896472 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.110412D+00
MO Center= 4.1D-01, 3.1D-02, -3.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.738817 6 C s 126 -9.609141 5 C s
184 -8.063216 7 C s 213 7.404082 8 C s
242 -5.627466 9 C s 227 -4.185592 8 C dxx
342 3.982652 16 H s 209 -3.830800 8 C s
151 -3.798082 6 C s 201 3.679962 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.127904D+00
MO Center= 3.2D-01, -1.5D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.538138 8 C s 242 -8.167691 9 C s
184 -7.982928 7 C s 126 -6.639969 5 C s
155 6.198045 6 C s 271 5.130704 10 C s
140 -3.495871 5 C dxx 214 -3.183064 8 C px
186 3.024849 7 C py 244 -2.956331 9 C py
Vector 307 Occ=0.000000D+00 E= 4.143478D+00
MO Center= 1.2D+00, 2.9D-01, 2.2D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.774538 10 C s 242 -7.955962 9 C s
126 -6.952459 5 C s 352 -3.853689 17 H s
362 3.748611 18 H s 213 3.600351 8 C s
238 3.455512 9 C s 288 -3.421305 10 C dyy
273 3.293233 10 C py 141 3.139522 5 C dxy
Vector 308 Occ=0.000000D+00 E= 4.155267D+00
MO Center= 3.8D-01, -1.8D-01, -1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.005069 7 C s 242 5.108324 9 C s
213 -4.951426 8 C s 271 -4.970401 10 C s
155 -4.470220 6 C s 209 3.061283 8 C s
238 -2.602668 9 C s 180 -2.485942 7 C s
243 -2.494258 9 C px 43 -2.409848 2 C s
Vector 309 Occ=0.000000D+00 E= 4.191504D+00
MO Center= -1.1D+00, -8.3D-01, 4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.774160 8 C s 140 -2.167367 5 C dxx
43 2.021351 2 C s 68 -1.915454 3 C s
40 1.802827 2 C px 288 1.806297 10 C dyy
74 1.630767 3 C py 130 -1.633713 5 C s
188 1.538635 7 C s 362 -1.493525 18 H s
Vector 310 Occ=0.000000D+00 E= 4.205079D+00
MO Center= 9.6D-01, 4.6D-01, -6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.605422 7 C s 271 -8.052678 10 C s
242 6.838018 9 C s 217 6.054926 8 C s
155 -5.559437 6 C s 213 -4.871349 8 C s
130 4.011130 5 C s 180 -3.856937 7 C s
131 3.715654 5 C px 246 -3.431880 9 C s
Vector 311 Occ=0.000000D+00 E= 4.222677D+00
MO Center= -3.8D-01, -4.3D-01, 2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.168015 8 C s 217 -3.344511 8 C s
242 -3.191773 9 C s 257 2.504190 9 C dxy
159 2.371131 6 C s 184 -2.375271 7 C s
97 2.072827 4 O s 230 -2.046921 8 C dyy
180 1.977929 7 C s 244 -1.978136 9 C py
Vector 312 Occ=0.000000D+00 E= 4.237491D+00
MO Center= 4.7D-01, -3.6D-01, 4.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.341903 9 C s 130 4.632334 5 C s
246 -3.806512 9 C s 72 3.587243 3 C s
126 -3.315379 5 C s 131 3.112976 5 C px
155 -2.830991 6 C s 185 -2.611435 7 C px
188 -2.464735 7 C s 215 2.245278 8 C py
Vector 313 Occ=0.000000D+00 E= 4.247370D+00
MO Center= -8.5D-01, -9.9D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.303486 7 C s 72 3.188195 3 C s
213 3.118310 8 C s 40 2.715684 2 C px
69 -2.722026 3 C px 217 -2.708414 8 C s
140 2.379024 5 C dxx 10 2.363963 1 O s
271 2.355930 10 C s 39 -2.213192 2 C s
Vector 314 Occ=0.000000D+00 E= 4.258544D+00
MO Center= 1.7D-01, 1.7D-01, -3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.511120 8 C s 140 -2.951470 5 C dxx
39 2.878854 2 C s 215 2.677090 8 C py
155 -2.640348 6 C s 244 2.644413 9 C py
188 2.566179 7 C s 267 2.568972 10 C s
275 -2.440616 10 C s 213 -2.379931 8 C s
Vector 315 Occ=0.000000D+00 E= 4.319611D+00
MO Center= 4.6D-01, 1.4D-01, 2.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.026665 5 C s 128 -3.871497 5 C py
185 -3.741380 7 C px 215 3.681663 8 C py
246 -3.351648 9 C s 272 3.285690 10 C px
43 -3.176315 2 C s 156 -3.074490 6 C px
243 3.057334 9 C px 141 2.990290 5 C dxy
Vector 316 Occ=0.000000D+00 E= 4.360769D+00
MO Center= 1.5D+00, 7.9D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.371217 5 C py 215 -5.155893 8 C py
185 4.801015 7 C px 188 -4.540398 7 C s
272 -4.284294 10 C px 342 4.189684 16 H s
244 -4.094897 9 C py 157 3.891932 6 C py
209 -3.658137 8 C s 332 -3.661933 15 H s
Vector 317 Occ=0.000000D+00 E= 4.427852D+00
MO Center= 7.7D-01, -5.5D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.209264 5 C py 272 -5.762728 10 C px
157 4.218526 6 C py 243 -4.133136 9 C px
185 4.061630 7 C px 215 -3.776275 8 C py
242 3.781470 9 C s 156 3.592949 6 C px
332 3.424868 15 H s 141 3.004132 5 C dxy
Vector 318 Occ=0.000000D+00 E= 4.476147D+00
MO Center= 1.5D+00, 2.1D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.255391 17 H s 362 -6.915656 18 H s
170 6.562326 6 C dxy 288 5.754137 10 C dyy
257 5.424877 9 C dxy 184 4.878991 7 C s
322 4.776682 14 H s 155 -4.712714 6 C s
332 -4.016690 15 H s 259 -3.588943 9 C dyy
Vector 319 Occ=0.000000D+00 E= 4.526700D+00
MO Center= 4.3D-01, 2.8D-01, 8.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.041305 5 C s 213 -4.997692 8 C s
322 -4.671257 14 H s 180 -4.561411 7 C s
68 -4.408139 3 C s 151 4.397371 6 C s
122 -4.254531 5 C s 230 4.239537 8 C dyy
143 -4.132584 5 C dyy 169 4.102504 6 C dxx
Vector 320 Occ=0.000000D+00 E= 4.587505D+00
MO Center= 3.7D-01, -1.7D-01, 2.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.325335 10 C s 126 7.614516 5 C s
155 -6.698548 6 C s 143 -5.528087 5 C dyy
242 5.379890 9 C s 342 -5.352814 16 H s
170 5.049797 6 C dxy 43 4.736497 2 C s
227 4.549447 8 C dxx 184 4.501698 7 C s
Vector 321 Occ=0.000000D+00 E= 4.683189D+00
MO Center= 1.4D+00, 7.8D-01, -9.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.828433 7 C s 362 2.838315 18 H s
271 -2.357052 10 C s 246 -1.926638 9 C s
288 -1.924833 10 C dyy 277 1.652235 10 C py
188 1.628879 7 C s 332 -1.563522 15 H s
286 -1.471700 10 C dxy 213 1.457828 8 C s
Vector 322 Occ=0.000000D+00 E= 4.698216D+00
MO Center= 1.9D+00, -6.5D-02, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.519583 5 C s 131 2.705394 5 C px
242 2.666529 9 C s 170 2.514566 6 C dxy
155 -2.240493 6 C s 322 2.208597 14 H s
213 2.180717 8 C s 72 1.852508 3 C s
217 1.824796 8 C s 188 -1.773780 7 C s
Vector 323 Occ=0.000000D+00 E= 4.755646D+00
MO Center= 1.4D-01, -3.9D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.656519 2 C s 131 4.361594 5 C px
155 3.589911 6 C s 246 -3.429570 9 C s
159 -3.368066 6 C s 271 3.147246 10 C s
73 3.003999 3 C px 74 2.978868 3 C py
126 -2.805443 5 C s 170 -2.713840 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.954445D+00
MO Center= 1.8D-01, -8.2D-02, 9.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.649028 5 C s 43 -3.715062 2 C s
217 3.361721 8 C s 188 -3.028486 7 C s
72 2.649089 3 C s 131 2.447488 5 C px
123 -2.258944 5 C px 126 1.946177 5 C s
122 -1.799896 5 C s 73 -1.783444 3 C px
Vector 325 Occ=0.000000D+00 E= 5.052410D+00
MO Center= -1.6D+00, -1.6D+00, 1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.677233 9 C s 126 -1.313391 5 C s
38 1.159128 2 C pz 271 1.103170 10 C s
43 1.071550 2 C s 130 -0.978818 5 C s
188 -0.969043 7 C s 219 0.920060 8 C py
72 -0.889652 3 C s 51 -0.884845 2 C dyz
Vector 326 Occ=0.000000D+00 E= 5.066607D+00
MO Center= -2.1D+00, 5.6D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.611127 5 C s 96 1.526349 4 O pz
43 -1.443157 2 C s 126 -1.319934 5 C s
92 -1.215900 4 O pz 100 -1.075620 4 O pz
246 -0.971412 9 C s 72 0.897481 3 C s
75 -0.901367 3 C pz 271 0.852999 10 C s
Vector 327 Occ=0.000000D+00 E= 5.089060D+00
MO Center= 1.8D+00, 8.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.903553 10 C dxy 128 1.822768 5 C py
141 1.786447 5 C dxy 155 -1.608159 6 C s
217 -1.610790 8 C s 272 -1.425992 10 C px
180 -1.402251 7 C s 182 1.390930 7 C py
218 1.353909 8 C px 124 1.341029 5 C py
Vector 328 Occ=0.000000D+00 E= 5.099681D+00
MO Center= 1.9D+00, 9.5D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.918067 9 C py 259 -1.879715 9 C dyy
68 1.647898 3 C s 238 -1.613874 9 C s
362 -1.618861 18 H s 170 1.596180 6 C dxy
217 -1.544934 8 C s 352 1.528510 17 H s
209 1.520027 8 C s 246 1.509881 9 C s
Vector 329 Occ=0.000000D+00 E= 5.124584D+00
MO Center= 8.7D-02, -4.6D-01, -9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.976477 2 C s 130 -2.914769 5 C s
74 2.698332 3 C py 217 -1.943840 8 C s
332 1.931387 15 H s 277 1.798667 10 C py
73 1.768000 3 C px 201 -1.772809 7 C dyy
190 -1.630093 7 C py 188 1.513396 7 C s
Vector 330 Occ=0.000000D+00 E= 5.142767D+00
MO Center= -1.7D+00, -1.2D+00, 1.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.829708 5 C s 271 -1.683979 10 C s
246 1.520669 9 C s 141 1.511195 5 C dxy
68 -1.413188 3 C s 43 -1.399901 2 C s
39 1.357257 2 C s 275 1.360968 10 C s
83 1.340228 3 C dxy 131 -1.293017 5 C px
Vector 331 Occ=0.000000D+00 E= 5.232647D+00
MO Center= 2.1D+00, 5.9D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.134594 8 C dxx 257 -4.859662 9 C dxy
201 4.731679 7 C dyy 342 4.206910 16 H s
170 3.875045 6 C dxy 352 -3.871962 17 H s
332 -3.823642 15 H s 68 3.553616 3 C s
288 -3.425712 10 C dyy 180 3.107191 7 C s
Vector 332 Occ=0.000000D+00 E= 5.288750D+00
MO Center= 1.4D+00, 6.5D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -2.663535 7 C px 43 2.563783 2 C s
228 -2.480215 8 C dxy 199 2.459691 7 C dxy
211 2.419119 8 C py 246 -2.371752 9 C s
124 -2.310941 5 C py 152 -2.217753 6 C px
141 -2.154789 5 C dxy 268 2.136154 10 C px
Vector 333 Occ=0.000000D+00 E= 5.401008D+00
MO Center= -1.4D+00, 3.5D-01, 1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.766382 2 C s 141 4.639911 5 C dxy
74 3.277060 3 C py 73 3.040635 3 C px
130 -2.996818 5 C s 69 -2.486161 3 C px
83 2.427565 3 C dxy 127 -2.422691 5 C px
217 -2.337140 8 C s 288 2.116974 10 C dyy
Vector 334 Occ=0.000000D+00 E= 5.719210D+00
MO Center= -2.7D+00, -1.3D+00, 6.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.662198 2 C s 70 1.994850 3 C py
127 1.906687 5 C px 69 1.770969 3 C px
82 1.619647 3 C dxx 217 -1.587500 8 C s
36 1.183234 2 C px 72 1.180440 3 C s
271 -1.146718 10 C s 8 1.138901 1 O py
Vector 335 Occ=0.000000D+00 E= 5.996829D+00
MO Center= -3.0D+00, -1.5D+00, 2.7D-02, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.913667 8 C s 72 -1.704889 3 C s
292 1.592570 11 H s 7 1.426962 1 O px
8 -1.261885 1 O py 25 1.037425 1 O dxy
276 -1.020559 10 C px 160 -0.999091 6 C px
275 -0.934269 10 C s 3 -0.898526 1 O px
Vector 336 Occ=0.000000D+00 E= 6.273944D+00
MO Center= -1.8D+00, 5.0D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.678939 3 C dxy 143 2.357722 5 C dyy
65 2.335047 3 C px 155 2.048979 6 C s
66 -1.760566 3 C py 95 -1.744043 4 O py
94 1.637212 4 O px 64 -1.592321 3 C s
170 -1.588190 6 C dxy 257 1.483492 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.814749D+00
MO Center= -2.1D+00, 7.1D-01, 3.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.413213 4 O dxz 109 1.296662 4 O dyz
43 -1.100280 2 C s 39 -0.982773 2 C s
113 -0.756466 4 O dxz 115 -0.699118 4 O dyz
130 0.678420 5 C s 14 0.548609 1 O s
68 0.526483 3 C s 72 0.466821 3 C s
Vector 338 Occ=0.000000D+00 E= 6.886882D+00
MO Center= -2.4D+00, -4.7D-03, 1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.781478 8 C s 83 -0.997177 3 C dxy
106 -0.969538 4 O dxy 39 -0.850987 2 C s
275 -0.847342 10 C s 155 0.817336 6 C s
69 -0.733620 3 C px 110 0.734555 4 O dzz
160 -0.698136 6 C px 112 0.658045 4 O dxy
Vector 339 Occ=0.000000D+00 E= 6.968559D+00
MO Center= -2.8D+00, -9.4D-01, 4.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.084183 8 C s 22 1.070869 1 O dyz
83 -1.074445 3 C dxy 43 -1.048771 2 C s
39 -0.971246 2 C s 130 0.927107 5 C s
141 -0.823032 5 C dxy 126 -0.787279 5 C s
69 0.758536 3 C px 28 -0.673590 1 O dyz
Vector 340 Occ=0.000000D+00 E= 7.028173D+00
MO Center= -2.4D+00, -1.1D-01, 1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.172614 4 O dyz 107 -1.004995 4 O dxz
20 -0.900195 1 O dxz 115 -0.846569 4 O dyz
126 0.793137 5 C s 69 -0.771653 3 C px
113 0.734906 4 O dxz 127 -0.709095 5 C px
26 0.625843 1 O dxz 83 -0.613552 3 C dxy
Vector 341 Occ=0.000000D+00 E= 7.060529D+00
MO Center= -2.7D+00, -8.6D-01, 5.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.131756 5 C px 20 1.025116 1 O dxz
19 -1.001162 1 O dxy 69 0.971419 3 C px
109 0.881861 4 O dyz 246 -0.882698 9 C s
130 0.876411 5 C s 55 -0.799275 2 C dxz
43 -0.781943 2 C s 126 -0.780973 5 C s
Vector 342 Occ=0.000000D+00 E= 7.135803D+00
MO Center= -3.0D+00, -1.5D+00, -3.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.127748 1 O s 22 -1.289223 1 O dyz
292 -1.113231 11 H s 68 -1.077247 3 C s
12 1.017966 1 O py 39 0.987018 2 C s
20 -0.968969 1 O dxz 28 0.970437 1 O dyz
217 0.914138 8 C s 19 -0.819631 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.270956D+00
MO Center= -2.9D+00, -1.3D+00, 7.0D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.822844 1 O s 97 2.561687 4 O s
70 -2.009176 3 C py 39 -1.925564 2 C s
271 1.766848 10 C s 130 1.544856 5 C s
128 1.463857 5 C py 188 -1.357208 7 C s
68 1.256170 3 C s 131 1.256372 5 C px
Vector 344 Occ=0.000000D+00 E= 7.305490D+00
MO Center= -2.2D+00, 4.5D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.621307 4 O s 271 2.820529 10 C s
39 -2.683966 2 C s 85 -2.473323 3 C dyy
70 -2.458691 3 C py 98 2.027018 4 O px
128 1.873519 5 C py 35 1.673796 2 C s
10 -1.662639 1 O s 127 -1.416224 5 C px
Vector 345 Occ=0.000000D+00 E= 7.349868D+00
MO Center= -2.1D+00, 5.3D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.214242 4 O s 82 -2.852759 3 C dxx
43 -2.737462 2 C s 126 -2.336740 5 C s
141 2.250699 5 C dxy 99 -2.118177 4 O py
74 -1.974712 3 C py 170 1.668874 6 C dxy
130 1.581229 5 C s 64 -1.337397 3 C s
Vector 346 Occ=0.000000D+00 E= 7.489067D+00
MO Center= -3.1D+00, -1.7D+00, -8.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.931734 11 H s 11 1.686499 1 O px
72 1.551932 3 C s 246 -1.439535 9 C s
130 1.188736 5 C s 19 -1.118330 1 O dxy
25 1.119297 1 O dxy 12 -1.055777 1 O py
26 0.973973 1 O dxz 131 0.958588 5 C px
Vector 347 Occ=0.000000D+00 E= 8.558335D+00
MO Center= 1.7D+00, 5.6D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.377270 8 C s 238 3.071353 9 C s
180 3.015243 7 C s 151 2.965455 6 C s
267 2.937399 10 C s 213 2.325970 8 C s
122 2.309756 5 C s 126 2.067615 5 C s
155 1.832871 6 C s 184 1.838549 7 C s
Vector 348 Occ=0.000000D+00 E= 8.690550D+00
MO Center= 1.5D+00, 5.3D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.623631 7 C s 267 -3.537965 10 C s
151 3.481063 6 C s 238 -3.469146 9 C s
184 2.747988 7 C s 242 -2.630608 9 C s
271 -2.449527 10 C s 155 2.384425 6 C s
284 1.632544 10 C dzz 195 -1.624277 7 C dyy
Vector 349 Occ=0.000000D+00 E= 8.703257D+00
MO Center= 1.3D+00, 4.5D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.476384 5 C s 209 -3.707328 8 C s
126 3.349143 5 C s 213 -3.099122 8 C s
217 -2.354483 8 C s 151 2.280079 6 C s
267 2.276862 10 C s 139 -2.055301 5 C dzz
134 -2.023862 5 C dxx 137 -2.015202 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.814857D+00
MO Center= -1.6D+00, -1.4D+00, 2.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.809662 2 C s 35 5.488388 2 C s
47 -3.063555 2 C dxx 52 -3.076109 2 C dzz
50 -3.038277 2 C dyy 53 -2.947444 2 C dxx
58 -2.906145 2 C dzz 56 -2.831796 2 C dyy
43 2.735521 2 C s 217 2.582532 8 C s
Vector 351 Occ=0.000000D+00 E= 8.853149D+00
MO Center= -1.1D+00, -1.6D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.987746 3 C s 64 5.875498 3 C s
79 -2.904013 3 C dyy 76 -2.868412 3 C dxx
81 -2.866831 3 C dzz 85 -2.474249 3 C dyy
87 -2.369997 3 C dzz 82 -2.318136 3 C dxx
35 1.928519 2 C s 43 1.880959 2 C s
Vector 352 Occ=0.000000D+00 E= 8.939714D+00
MO Center= 1.6D+00, 4.4D-01, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.314027 9 C s 155 5.492470 6 C s
246 -5.348130 9 C s 217 4.978506 8 C s
213 -3.853589 8 C s 275 -3.660079 10 C s
126 -3.383664 5 C s 130 3.375466 5 C s
238 3.208208 9 C s 151 2.966373 6 C s
Vector 353 Occ=0.000000D+00 E= 8.943909D+00
MO Center= 1.4D+00, 5.9D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.138843 8 C s 130 5.829379 5 C s
184 5.789010 7 C s 188 -5.729656 7 C s
213 -4.946807 8 C s 271 4.835994 10 C s
126 -4.722362 5 C s 159 -4.239609 6 C s
68 3.652905 3 C s 275 -3.266249 10 C s
Vector 354 Occ=0.000000D+00 E= 9.055290D+00
MO Center= 1.3D+00, 5.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.127360 5 C s 155 -6.809205 6 C s
271 -6.433571 10 C s 184 6.258272 7 C s
242 6.050236 9 C s 213 -5.660517 8 C s
68 -2.569993 3 C s 151 -2.389797 6 C s
180 2.315929 7 C s 267 -2.318473 10 C s
Vector 355 Occ=0.000000D+00 E= 1.777143D+01
MO Center= -2.9D+00, -1.3D+00, -1.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.105979 1 O s 10 5.717422 1 O s
43 3.187241 2 C s 14 -3.091902 1 O s
18 -3.048154 1 O dxx 21 -3.044607 1 O dyy
23 -3.056003 1 O dzz 93 -2.965627 4 O s
97 -2.964783 4 O s 24 -2.520736 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.783184D+01
MO Center= -2.2D+00, 3.9D-01, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.942877 4 O s 97 6.879646 4 O s
43 3.776718 2 C s 6 3.064921 1 O s
105 -3.058190 4 O dxx 108 -3.053883 4 O dyy
110 -3.050552 4 O dzz 116 -2.627161 4 O dzz
111 -2.573485 4 O dxx 114 -2.575075 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.450274D+01
MO Center= 1.5D+00, 5.0D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.764082 7 C s 242 2.684560 9 C s
151 2.668965 6 C s 180 2.642759 7 C s
238 2.655155 9 C s 209 2.623123 8 C s
267 2.446175 10 C s 155 2.231364 6 C s
39 2.114365 2 C s 271 2.076776 10 C s
Vector 358 Occ=0.000000D+00 E= 3.554365D+01
MO Center= -2.2D-01, -5.6D-01, 8.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.646910 2 C s 213 -4.565909 8 C s
217 4.538221 8 C s 68 4.420290 3 C s
35 4.026138 2 C s 43 3.752476 2 C s
159 -3.367768 6 C s 31 -3.177040 2 C s
209 -3.098212 8 C s 64 2.836900 3 C s
Vector 359 Occ=0.000000D+00 E= 3.568625D+01
MO Center= -1.6D-01, -2.0D-01, 8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.922853 2 C s 68 -5.566920 3 C s
155 -4.053174 6 C s 213 3.371481 8 C s
217 -3.307970 8 C s 31 -2.576109 2 C s
35 2.583929 2 C s 64 -2.477241 3 C s
209 2.413455 8 C s 60 2.325318 3 C s
Vector 360 Occ=0.000000D+00 E= 3.581351D+01
MO Center= 2.2D+00, 5.3D-01, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.758559 9 C s 184 -5.815560 7 C s
238 4.093056 9 C s 180 -3.731970 7 C s
246 -3.691565 9 C s 234 -3.361641 9 C s
176 2.974468 7 C s 256 -2.700775 9 C dxx
155 2.668201 6 C s 188 2.519913 7 C s
Vector 361 Occ=0.000000D+00 E= 3.591257D+01
MO Center= 9.0D-01, 1.5D-02, -6.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.305031 8 C s 271 6.030001 10 C s
188 -5.042148 7 C s 184 4.549803 7 C s
43 -4.473783 2 C s 130 4.140682 5 C s
267 3.734302 10 C s 155 -3.618504 6 C s
213 -3.382721 8 C s 39 -3.188142 2 C s
Vector 362 Occ=0.000000D+00 E= 3.600293D+01
MO Center= 4.5D-01, 5.6D-01, 1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.233179 8 C s 130 6.916379 5 C s
213 -5.266916 8 C s 246 -4.642457 9 C s
126 -4.605822 5 C s 159 -4.412451 6 C s
275 -4.397517 10 C s 72 3.752473 3 C s
155 3.659373 6 C s 242 3.646425 9 C s
Vector 363 Occ=0.000000D+00 E= 3.617140D+01
MO Center= 4.5D-01, 2.1D-01, -8.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.026588 5 C s 217 -5.215950 8 C s
122 4.223704 5 C s 68 -3.929860 3 C s
118 -3.164832 5 C s 143 -2.772308 5 C dyy
267 2.573176 10 C s 130 -2.542037 5 C s
151 2.537787 6 C s 159 2.274284 6 C s
Vector 364 Occ=0.000000D+00 E= 3.662515D+01
MO Center= 1.2D+00, 3.9D-01, -8.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.256870 5 C s 155 -4.977318 6 C s
271 -4.650088 10 C s 68 -4.005825 3 C s
184 3.850472 7 C s 242 3.729609 9 C s
267 -3.657298 10 C s 180 3.512831 7 C s
238 3.273101 9 C s 151 -3.211858 6 C s
Vector 365 Occ=0.000000D+00 E= 6.740174D+01
MO Center= -3.0D+00, -1.5D+00, -4.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.914941 1 O s 6 5.080766 1 O s
2 -4.139575 1 O s 43 3.823422 2 C s
14 -3.492313 1 O s 1 2.579635 1 O s
24 -2.394885 1 O dxx 97 -2.392505 4 O s
27 -2.369685 1 O dyy 29 -2.351479 1 O dzz
Vector 366 Occ=0.000000D+00 E= 6.751496D+01
MO Center= -2.2D+00, 5.3D-01, 2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.218544 4 O s 93 4.909163 4 O s
89 -4.149255 4 O s 43 3.922445 2 C s
88 2.581489 4 O s 116 -2.493305 4 O dzz
111 -2.457744 4 O dxx 114 -2.453399 4 O dyy
105 -2.263778 4 O dxx 108 -2.262675 4 O dyy
center of mass
--------------
x = -0.05415886 y = 0.01296907 z = 0.00539004
moments of inertia (a.u.)
------------------
754.050009057158 -590.189444802794 160.058977796158
-590.189444802794 2056.391428981430 9.252326697384
160.058977796158 9.252326697384 2753.551238546343
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.455275 0.808555 0.808555 -0.161834
1 0 1 0 -0.076132 0.388243 0.388243 -0.852619
1 0 0 1 0.202661 -0.255909 -0.255909 0.714480
2 2 0 0 -44.826666 -572.338913 -572.338913 1099.851161
2 1 1 0 -0.832109 -160.099219 -160.099219 319.366329
2 1 0 1 -2.422187 44.238277 44.238277 -90.898741
2 0 2 0 -42.235099 -228.492703 -228.492703 414.750307
2 0 1 1 -0.936677 3.117497 3.117497 -7.171671
2 0 0 2 -45.276410 -31.871732 -31.871732 18.467054
Line search:
step= 1.00 grad=-4.7D-04 hess= 4.1D-05 energy= -460.261175 mode=restrict
new step= 4.00 predicted energy= -460.261967
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 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.11473309 -1.67177058 0.00803252
2 C 6.0000 -1.74704553 -1.57696192 0.26956955
3 C 6.0000 -1.26132463 -0.12948221 0.17710434
4 O 8.0000 -2.10630534 0.73835275 0.31110052
5 C 6.0000 0.18109699 0.18467592 0.01214433
6 C 6.0000 0.58506932 1.53071853 0.03508882
7 C 6.0000 1.92536141 1.85975916 -0.11287857
8 C 6.0000 2.87811333 0.85410533 -0.27401968
9 C 6.0000 2.49428982 -0.48064395 -0.28752431
10 C 6.0000 1.15003288 -0.81655353 -0.15166524
11 H 1.0000 -3.51033182 -0.83817973 0.28631979
12 H 1.0000 -1.19177532 -2.25324875 -0.38353653
13 H 1.0000 -1.49901468 -1.89529533 1.29867610
14 H 1.0000 -0.18097400 2.28678268 0.16695168
15 H 1.0000 2.24020660 2.89734041 -0.09980824
16 H 1.0000 3.92451289 1.11568657 -0.38740706
17 H 1.0000 3.24252571 -1.25659482 -0.40841563
18 H 1.0000 0.85589296 -1.85699051 -0.16731989
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 483.4519596969
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.2353205854 -1.3495255309 1.6354445423
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.96249E-07
Largest S eigenvalue : 6.04443E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.96D-07 2.11D-06 3.00D-06 6.04D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 2575.8
Time prior to 1st pass: 2575.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2566288482 -9.44D+02 8.14D-04 3.40D-02 2608.6
d= 0,ls=0.0,diis 2 -460.2618462703 -5.22D-03 1.55D-04 9.56D-04 2640.9
d= 0,ls=0.0,diis 3 -460.2617607419 8.55D-05 9.10D-05 2.11D-03 2674.0
d= 0,ls=0.0,diis 4 -460.2619416181 -1.81D-04 1.61D-05 5.60D-05 2707.6
d= 0,ls=0.0,diis 5 -460.2619443585 -2.74D-06 7.02D-06 2.74D-05 2741.3
d= 0,ls=0.0,diis 6 -460.2619467948 -2.44D-06 1.88D-06 3.74D-07 2774.9
d= 0,ls=0.0,diis 7 -460.2619468187 -2.39D-08 6.33D-07 1.27D-07 2807.5
Total DFT energy = -460.261946818722
One electron energy = -1582.377605705498
Coulomb energy = 702.292511739151
Exchange-Corr. energy = -63.628812549274
Nuclear repulsion energy = 483.451959696898
Numeric. integr. density = 71.999939639945
Total iterative time = 231.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913505D+01
MO Center= -2.1D+00, 7.4D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552676 4 O s 89 0.463324 4 O s
97 0.042392 4 O s
Vector 2 Occ=2.000000D+00 E=-1.913244D+01
MO Center= -3.1D+00, -1.7D+00, 8.1D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552706 1 O s 2 0.463301 1 O s
10 0.034783 1 O s 43 0.028197 2 C s
Vector 3 Occ=2.000000D+00 E=-1.027896D+01
MO Center= -1.3D+00, -1.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565233 3 C s 60 0.452974 3 C s
68 0.061109 3 C s 64 0.034182 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023726D+01
MO Center= -1.7D+00, -1.6D+00, 2.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565294 2 C s 31 0.452952 2 C s
39 0.071155 2 C s 43 0.039854 2 C s
35 0.029848 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020912D+01
MO Center= 2.4D-01, 1.3D-01, 2.8D-03, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.548533 5 C s 118 0.439243 5 C s
262 0.134828 10 C s 263 0.108023 10 C s
126 0.051130 5 C s 217 -0.036145 8 C s
130 -0.035251 5 C s 122 0.034874 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020795D+01
MO Center= 1.1D+00, -7.6D-01, -1.4D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.548269 10 C s 263 0.439143 10 C s
117 -0.134867 5 C s 118 -0.107981 5 C s
271 0.039336 10 C s 267 0.038972 10 C s
217 0.031558 8 C s 188 -0.028614 7 C s
130 0.025146 5 C s 233 0.025251 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020449D+01
MO Center= 2.9D+00, 8.4D-01, -2.7D-01, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561032 8 C s 205 0.449516 8 C s
233 0.057303 9 C s 213 0.053614 8 C s
217 -0.049391 8 C s 234 0.046010 9 C s
209 0.036744 8 C s 175 0.036432 7 C s
130 -0.033029 5 C s 176 0.029288 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020158D+01
MO Center= 2.5D+00, -4.3D-01, -2.8D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.557033 9 C s 234 0.446243 9 C s
146 -0.068600 6 C s 204 -0.055142 8 C s
147 -0.054729 6 C s 242 0.048418 9 C s
205 -0.044109 8 C s 238 0.037658 9 C s
217 0.031090 8 C s 175 -0.027311 7 C s
Vector 9 Occ=2.000000D+00 E=-1.020141D+01
MO Center= 6.8D-01, 1.5D+00, 2.3D-02, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.546793 6 C s 147 0.438055 6 C s
175 0.120964 7 C s 176 0.097028 7 C s
233 0.071545 9 C s 234 0.057568 9 C s
155 0.044037 6 C s 151 0.037352 6 C s
246 -0.027263 9 C s
Vector 10 Occ=2.000000D+00 E=-1.020002D+01
MO Center= 1.9D+00, 1.8D+00, -1.1D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.550191 7 C s 176 0.440775 7 C s
146 -0.123917 6 C s 147 -0.099151 6 C s
184 0.051353 7 C s 217 0.036890 8 C s
180 0.036420 7 C s 204 -0.036189 8 C s
188 -0.032177 7 C s 205 -0.028923 8 C s
Vector 11 Occ=2.000000D+00 E=-1.071805D+00
MO Center= -2.0D+00, 5.7D-02, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.417572 4 O s 97 0.293133 4 O s
6 0.209748 1 O s 64 0.203602 3 C s
89 -0.143963 4 O s 10 0.132245 1 O s
35 0.104607 2 C s 88 -0.093473 4 O s
60 -0.089218 3 C s 68 0.085133 3 C s
Vector 12 Occ=2.000000D+00 E=-1.028255D+00
MO Center= -2.7D+00, -1.1D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.466316 1 O s 10 0.296810 1 O s
93 -0.229919 4 O s 97 -0.162200 4 O s
2 -0.156673 1 O s 35 0.121013 2 C s
1 -0.101581 1 O s 291 0.080180 11 H s
64 -0.078600 3 C s 89 0.078503 4 O s
Vector 13 Occ=2.000000D+00 E=-8.843681D-01
MO Center= 1.4D+00, 4.5D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.219800 10 C s 122 0.218449 5 C s
151 0.204068 6 C s 209 0.203947 8 C s
238 0.200002 9 C s 180 0.193335 7 C s
126 0.083200 5 C s 118 -0.082776 5 C s
263 -0.079721 10 C s 234 -0.075372 9 C s
Vector 14 Occ=2.000000D+00 E=-7.917471D-01
MO Center= 9.3D-01, 2.7D-01, -6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.264690 5 C s 209 -0.252126 8 C s
180 -0.183111 7 C s 64 0.160633 3 C s
267 0.137830 10 C s 238 -0.126006 9 C s
93 -0.113281 4 O s 35 0.109824 2 C s
97 -0.104634 4 O s 118 -0.099159 5 C s
Vector 15 Occ=2.000000D+00 E=-7.734681D-01
MO Center= 1.5D+00, 5.1D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278663 6 C s 238 -0.270573 9 C s
267 -0.224670 10 C s 180 0.222645 7 C s
242 -0.103472 9 C s 147 -0.102813 6 C s
234 0.100681 9 C s 155 0.096934 6 C s
176 -0.082835 7 C s 263 0.082927 10 C s
Vector 16 Occ=2.000000D+00 E=-7.271758D-01
MO Center= -9.3D-01, -8.2D-01, 1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.349185 2 C s 64 0.172672 3 C s
6 -0.152763 1 O s 209 0.144299 8 C s
31 -0.121842 2 C s 267 -0.113823 10 C s
10 -0.109419 1 O s 39 0.103109 2 C s
66 -0.101393 3 C py 93 -0.097031 4 O s
Vector 17 Occ=2.000000D+00 E=-6.487074D-01
MO Center= 7.4D-01, 1.5D-01, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226632 8 C s 122 0.182293 5 C s
267 -0.173480 10 C s 64 0.157841 3 C s
35 -0.146331 2 C s 180 -0.133621 7 C s
43 0.111420 2 C s 65 0.104405 3 C px
151 -0.098510 6 C s 123 -0.094193 5 C px
Vector 18 Occ=2.000000D+00 E=-6.299503D-01
MO Center= 1.3D+00, 4.0D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.223637 9 C s 151 0.221626 6 C s
180 -0.184256 7 C s 267 -0.181899 10 C s
124 0.132545 5 C py 211 -0.127873 8 C py
120 0.093895 5 C py 207 -0.091866 8 C py
268 0.088849 10 C px 35 0.087880 2 C s
Vector 19 Occ=2.000000D+00 E=-5.771598D-01
MO Center= -5.4D-02, -1.5D-01, -7.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.231034 3 C s 93 -0.135253 4 O s
97 -0.124947 4 O s 123 -0.122990 5 C px
7 -0.110773 1 O px 122 -0.110477 5 C s
217 0.110104 8 C s 238 0.108303 9 C s
37 0.106288 2 C py 153 0.102335 6 C py
Vector 20 Occ=2.000000D+00 E=-5.495979D-01
MO Center= -2.3D-01, -2.2D-01, 8.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.206909 2 C s 37 -0.130674 2 C py
74 0.128025 3 C py 8 -0.118865 1 O py
66 0.105260 3 C py 73 0.102681 3 C px
269 -0.098867 10 C py 65 0.094704 3 C px
362 0.094985 18 H s 33 -0.087901 2 C py
Vector 21 Occ=2.000000D+00 E=-5.151254D-01
MO Center= -2.2D-01, -5.0D-02, 7.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.148005 3 C s 97 -0.133884 4 O s
210 -0.123288 8 C px 94 0.119348 4 O px
7 0.113716 1 O px 93 -0.111514 4 O s
151 -0.107966 6 C s 180 0.108224 7 C s
342 -0.105234 16 H s 292 -0.095346 11 H s
Vector 22 Occ=2.000000D+00 E=-4.880388D-01
MO Center= -8.7D-01, -6.7D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.236938 2 C s 130 -0.189245 5 C s
38 0.173021 2 C pz 312 0.150117 13 H s
34 0.119963 2 C pz 311 0.114267 13 H s
74 0.110435 3 C py 72 -0.109597 3 C s
73 0.109562 3 C px 7 -0.108652 1 O px
Vector 23 Occ=2.000000D+00 E=-4.836793D-01
MO Center= 1.4D-01, 1.4D-01, -1.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.145745 2 C s 97 0.141745 4 O s
93 0.134100 4 O s 95 0.129816 4 O py
211 -0.124087 8 C py 124 -0.119737 5 C py
65 0.117754 3 C px 152 0.112973 6 C px
239 0.100466 9 C px 181 -0.097044 7 C px
Vector 24 Occ=2.000000D+00 E=-4.716994D-01
MO Center= 3.8D-01, -2.1D-01, -8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.147396 7 C py 122 0.129176 5 C s
269 0.117798 10 C py 302 -0.117382 12 H s
7 0.116243 1 O px 36 -0.115526 2 C px
178 0.104381 7 C py 210 0.102830 8 C px
332 0.103216 15 H s 209 -0.091070 8 C s
Vector 25 Occ=2.000000D+00 E=-4.596433D-01
MO Center= 2.1D-01, 1.1D-01, -1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.144856 9 C py 153 0.140003 6 C py
94 0.132628 4 O px 211 -0.120431 8 C py
124 -0.115782 5 C py 97 -0.112811 4 O s
181 -0.111239 7 C px 236 0.102394 9 C py
98 0.098769 4 O px 149 0.097860 6 C py
Vector 26 Occ=2.000000D+00 E=-4.479016D-01
MO Center= 1.3D+00, 5.1D-01, -9.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.152705 9 C px 152 0.149986 6 C px
322 -0.135045 14 H s 352 0.128741 17 H s
153 -0.124460 6 C py 182 -0.121479 7 C py
269 -0.121927 10 C py 240 -0.110525 9 C py
235 0.106911 9 C px 148 0.104764 6 C px
Vector 27 Occ=2.000000D+00 E=-4.323043D-01
MO Center= -9.9D-01, -1.8D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.155549 1 O px 94 -0.153639 4 O px
97 0.153402 4 O s 95 0.147500 4 O py
217 0.125063 8 C s 36 -0.122279 2 C px
65 0.121636 3 C px 11 0.116299 1 O px
302 -0.115391 12 H s 66 -0.112621 3 C py
Vector 28 Occ=2.000000D+00 E=-4.109815D-01
MO Center= -5.2D-01, -8.7D-02, 8.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.177270 4 O pz 100 0.151129 4 O pz
125 0.145164 5 C pz 67 0.142602 3 C pz
9 -0.122609 1 O pz 92 0.120748 4 O pz
154 0.106672 6 C pz 13 -0.103474 1 O pz
270 0.103791 10 C pz 38 -0.102448 2 C pz
Vector 29 Occ=2.000000D+00 E=-3.872056D-01
MO Center= 1.3D+00, 3.9D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.141616 8 C px 181 -0.134205 7 C px
239 -0.131240 9 C px 342 0.128565 16 H s
152 0.124900 6 C px 268 0.119708 10 C px
341 0.110140 16 H s 206 0.099733 8 C px
8 -0.099226 1 O py 177 -0.096009 7 C px
Vector 30 Occ=2.000000D+00 E=-3.798092D-01
MO Center= 3.1D-01, 4.0D-01, -1.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210218 4 O pz 100 0.179714 4 O pz
92 0.143139 4 O pz 241 -0.130661 9 C pz
67 0.126986 3 C pz 183 -0.124894 7 C pz
212 -0.122460 8 C pz 270 -0.096197 10 C pz
245 -0.087757 9 C pz 63 0.086291 3 C pz
Vector 31 Occ=2.000000D+00 E=-3.704700D-01
MO Center= 8.7D-01, 4.0D-01, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.134594 5 C py 211 -0.134894 8 C py
153 -0.124331 6 C py 182 0.124740 7 C py
322 -0.120471 14 H s 240 0.116621 9 C py
269 -0.109651 10 C py 352 -0.105713 17 H s
8 0.102042 1 O py 43 -0.101946 2 C s
Vector 32 Occ=2.000000D+00 E=-3.544379D-01
MO Center= -1.8D+00, -8.6D-01, 2.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.248148 1 O py 12 0.197090 1 O py
10 -0.183581 1 O s 4 0.173253 1 O py
72 -0.144171 3 C s 217 0.135231 8 C s
94 0.134415 4 O px 6 -0.125060 1 O s
98 0.115834 4 O px 292 0.116134 11 H s
Vector 33 Occ=2.000000D+00 E=-2.980101D-01
MO Center= -2.2D+00, -9.0D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.297892 1 O pz 13 0.269911 1 O pz
5 0.204965 1 O pz 95 -0.148185 4 O py
99 -0.144075 4 O py 94 -0.135122 4 O px
98 -0.130856 4 O px 312 -0.114679 13 H s
313 -0.114107 13 H s 8 -0.110111 1 O py
Vector 34 Occ=2.000000D+00 E=-2.824703D-01
MO Center= 8.9D-01, 4.8D-01, -5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.199299 7 C pz 270 -0.196060 10 C pz
274 -0.165990 10 C pz 187 0.164642 7 C pz
125 -0.162814 5 C pz 212 0.154409 8 C pz
179 0.130984 7 C pz 266 -0.129306 10 C pz
129 -0.126971 5 C pz 216 0.126597 8 C pz
Vector 35 Occ=2.000000D+00 E=-2.798678D-01
MO Center= 1.3D+00, 5.2D-01, -9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.222354 6 C pz 241 -0.221750 9 C pz
245 -0.185934 9 C pz 158 0.181325 6 C pz
150 0.145896 6 C pz 237 -0.146016 9 C pz
125 0.143526 5 C pz 212 -0.129817 8 C pz
43 -0.114271 2 C s 129 0.114828 5 C pz
Vector 36 Occ=2.000000D+00 E=-2.716114D-01
MO Center= -1.8D+00, -3.7D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.263276 2 C s 9 0.210606 1 O pz
130 -0.207837 5 C s 95 0.200759 4 O py
13 0.199240 1 O pz 99 0.193609 4 O py
94 0.178058 4 O px 98 0.175266 4 O px
74 0.150344 3 C py 5 0.145171 1 O pz
Vector 37 Occ=0.000000D+00 E=-8.209167D-02
MO Center= 1.1D-01, 2.9D-01, 4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.288935 3 C pz 133 0.285022 5 C pz
216 0.236285 8 C pz 67 0.231354 3 C pz
100 -0.219886 4 O pz 162 -0.212750 6 C pz
96 -0.198953 4 O pz 220 0.193951 8 C pz
278 -0.185412 10 C pz 212 0.179630 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.702018D-02
MO Center= 1.5D+00, 4.9D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.475760 10 C pz 249 -0.437568 9 C pz
191 0.398163 7 C pz 162 -0.335110 6 C pz
274 0.312594 10 C pz 187 0.307365 7 C pz
245 -0.302193 9 C pz 158 -0.295663 6 C pz
43 0.243872 2 C s 183 0.209835 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.593789D-02
MO Center= 2.3D+00, -5.6D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.433012 2 C s 131 4.244044 5 C px
217 3.688375 8 C s 130 3.315643 5 C s
159 -2.155388 6 C s 72 1.995290 3 C s
246 -1.991589 9 C s 354 -1.940385 17 H s
74 1.299713 3 C py 247 1.300354 9 C px
Vector 40 Occ=0.000000D+00 E=-8.994319D-04
MO Center= 1.3D+00, -3.0D-02, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.853492 2 C s 188 -2.336854 7 C s
344 2.224200 16 H s 218 -1.839712 8 C px
334 1.639452 15 H s 277 -1.463123 10 C py
364 -1.441322 18 H s 314 -1.371597 13 H s
159 -1.315681 6 C s 131 1.158288 5 C px
Vector 41 Occ=0.000000D+00 E= 4.669843D-03
MO Center= 8.2D-01, 4.0D-01, 8.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.936619 9 C s 334 2.370093 15 H s
217 -2.260330 8 C s 354 -2.218942 17 H s
275 1.910048 10 C s 324 1.790825 14 H s
188 -1.766126 7 C s 190 -1.675548 7 C py
247 1.683328 9 C px 219 1.654907 8 C py
Vector 42 Occ=0.000000D+00 E= 1.335849D-02
MO Center= 1.3D+00, 4.6D-01, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.569193 5 C s 344 2.234883 16 H s
246 -2.168795 9 C s 218 -1.980417 8 C px
131 1.939144 5 C px 334 -1.805350 15 H s
190 1.580804 7 C py 72 1.543498 3 C s
277 -1.517285 10 C py 217 1.475311 8 C s
Vector 43 Occ=0.000000D+00 E= 2.132307D-02
MO Center= -1.1D+00, -2.0D-01, 7.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.549683 18 H s 277 2.728468 10 C py
130 -2.585766 5 C s 246 2.474311 9 C s
334 2.445808 15 H s 72 -2.385993 3 C s
131 -2.026934 5 C px 73 -1.950477 3 C px
344 -1.922940 16 H s 190 -1.765866 7 C py
Vector 44 Occ=0.000000D+00 E= 2.471681D-02
MO Center= 1.3D-01, -1.0D+00, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.679750 2 C s 314 -3.570753 13 H s
304 3.104646 12 H s 130 -2.966076 5 C s
218 2.492172 8 C px 344 -2.436672 16 H s
217 -2.035268 8 C s 46 2.003135 2 C pz
73 1.635638 3 C px 354 1.643747 17 H s
Vector 45 Occ=0.000000D+00 E= 2.829537D-02
MO Center= 1.3D+00, -1.5D-01, -1.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.542220 9 C s 130 -4.947052 5 C s
161 -4.442649 6 C py 354 4.335706 17 H s
131 -4.245080 5 C px 324 4.147151 14 H s
248 4.015771 9 C py 344 -3.468613 16 H s
72 -3.340533 3 C s 218 3.164610 8 C px
Vector 46 Occ=0.000000D+00 E= 4.124956D-02
MO Center= 4.2D-01, 1.7D-01, -6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.791609 9 C s 130 -8.285633 5 C s
72 -7.592357 3 C s 131 -7.240049 5 C px
161 -5.389087 6 C py 159 3.970153 6 C s
188 3.744461 7 C s 275 3.453579 10 C s
43 -3.388874 2 C s 73 -2.794344 3 C px
Vector 47 Occ=0.000000D+00 E= 5.144180D-02
MO Center= 9.0D-01, 1.3D+00, -4.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.929228 5 C s 217 11.450089 8 C s
188 -8.738127 7 C s 159 -6.768201 6 C s
190 6.566751 7 C py 131 5.872656 5 C px
334 -5.800501 15 H s 72 5.494107 3 C s
275 -4.886102 10 C s 43 -4.820750 2 C s
Vector 48 Occ=0.000000D+00 E= 5.853168D-02
MO Center= 1.5D+00, 1.9D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 -3.198444 18 H s 130 3.087731 5 C s
188 -2.839427 7 C s 43 -2.532079 2 C s
277 -2.352539 10 C py 354 2.187489 17 H s
314 2.106877 13 H s 72 1.918669 3 C s
248 1.584459 9 C py 131 1.539145 5 C px
Vector 49 Occ=0.000000D+00 E= 6.244169D-02
MO Center= 1.8D-01, -9.7D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.622286 2 C s 364 7.139235 18 H s
354 -5.086691 17 H s 217 4.730653 8 C s
304 -4.470961 12 H s 248 -4.399014 9 C py
275 -4.348612 10 C s 277 3.948150 10 C py
159 -3.075092 6 C s 131 2.569850 5 C px
Vector 50 Occ=0.000000D+00 E= 7.337304D-02
MO Center= -2.7D-01, -8.3D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.363040 2 C s 131 12.026036 5 C px
159 -6.696662 6 C s 74 6.206339 3 C py
246 -6.159207 9 C s 45 5.118244 2 C py
188 -4.918482 7 C s 73 4.227487 3 C px
130 4.059238 5 C s 217 3.382066 8 C s
Vector 51 Occ=0.000000D+00 E= 7.969236D-02
MO Center= 8.9D-01, 2.6D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.260083 2 C s 131 7.820511 5 C px
246 -4.433795 9 C s 74 4.083650 3 C py
72 3.148148 3 C s 159 -2.789318 6 C s
73 2.771765 3 C px 45 2.608696 2 C py
188 -2.557781 7 C s 364 -2.266330 18 H s
Vector 52 Occ=0.000000D+00 E= 9.667693D-02
MO Center= 1.6D+00, -4.4D-01, -7.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.373510 5 C px 43 14.859312 2 C s
130 12.858889 5 C s 217 11.731969 8 C s
159 -10.148329 6 C s 246 -9.274981 9 C s
72 8.287362 3 C s 188 -7.802955 7 C s
73 7.531296 3 C px 277 -5.814717 10 C py
Vector 53 Occ=0.000000D+00 E= 9.784351D-02
MO Center= 6.4D-01, -2.0D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.102450 8 C s 159 -7.577210 6 C s
275 -7.273075 10 C s 218 -4.726119 8 C px
130 4.521640 5 C s 188 -4.379108 7 C s
248 -3.795429 9 C py 190 3.478137 7 C py
344 3.427245 16 H s 364 3.338534 18 H s
Vector 54 Occ=0.000000D+00 E= 1.011445D-01
MO Center= -8.2D-01, -3.8D-01, 1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.030929 8 C s 130 9.187509 5 C s
275 -7.849218 10 C s 248 -7.691073 9 C py
276 -4.882671 10 C px 73 -4.716576 3 C px
160 -4.405630 6 C px 354 -4.210870 17 H s
131 3.556588 5 C px 218 -3.327569 8 C px
Vector 55 Occ=0.000000D+00 E= 1.038834D-01
MO Center= 1.1D+00, 4.1D-01, -6.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.249442 8 C s 159 -11.085462 6 C s
188 -7.675908 7 C s 275 -7.628245 10 C s
43 7.373992 2 C s 218 -7.209735 8 C px
344 6.433842 16 H s 73 5.823803 3 C px
131 5.619908 5 C px 130 5.449879 5 C s
Vector 56 Occ=0.000000D+00 E= 1.089632D-01
MO Center= 1.7D+00, 7.2D-01, -1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.574328 7 C s 334 -6.276912 15 H s
72 -5.755885 3 C s 277 5.683414 10 C py
218 5.599332 8 C px 130 -5.495127 5 C s
190 5.280909 7 C py 247 -4.688497 9 C px
344 -4.233482 16 H s 364 4.029269 18 H s
Vector 57 Occ=0.000000D+00 E= 1.132774D-01
MO Center= 9.9D-01, 3.2D-01, -1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.348466 5 C s 72 11.093197 3 C s
246 -10.143760 9 C s 188 -8.186719 7 C s
131 7.479326 5 C px 217 7.382630 8 C s
218 -7.158849 8 C px 344 5.650212 16 H s
161 5.502469 6 C py 159 -5.293250 6 C s
Vector 58 Occ=0.000000D+00 E= 1.147416D-01
MO Center= 2.1D+00, 1.8D-01, -4.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.526963 5 C s 190 8.238847 7 C py
354 7.833306 17 H s 334 -6.747562 15 H s
248 6.315660 9 C py 132 6.113062 5 C py
217 5.729004 8 C s 277 -5.695312 10 C py
364 -5.701447 18 H s 188 -5.111634 7 C s
Vector 59 Occ=0.000000D+00 E= 1.190994D-01
MO Center= 7.8D-01, -1.5D-01, -1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.152677 7 C s 246 -13.450452 9 C s
219 -11.680940 8 C py 364 9.467353 18 H s
275 -8.899832 10 C s 277 8.286548 10 C py
248 -7.997944 9 C py 324 -6.522777 14 H s
217 5.724817 8 C s 159 4.764774 6 C s
Vector 60 Occ=0.000000D+00 E= 1.243662D-01
MO Center= 1.5D+00, 2.0D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.359312 9 C s 130 -8.413681 5 C s
248 6.201813 9 C py 72 -5.900822 3 C s
131 -5.323207 5 C px 161 -5.222454 6 C py
217 -5.109799 8 C s 275 4.762703 10 C s
354 3.917287 17 H s 219 3.813689 8 C py
Vector 61 Occ=0.000000D+00 E= 1.288240D-01
MO Center= 1.1D+00, 1.9D-01, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.067059 8 C s 188 -15.159349 7 C s
130 13.317140 5 C s 218 -10.600452 8 C px
159 -9.934533 6 C s 43 -9.696025 2 C s
190 8.857567 7 C py 246 7.771895 9 C s
73 -5.999002 3 C px 276 -5.924196 10 C px
Vector 62 Occ=0.000000D+00 E= 1.317515D-01
MO Center= 2.3D-01, -5.4D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.376831 8 C s 130 17.921957 5 C s
43 -15.914591 2 C s 246 -13.162008 9 C s
275 -11.694379 10 C s 248 -9.537299 9 C py
218 -8.559697 8 C px 219 -7.628897 8 C py
131 6.724928 5 C px 72 6.402963 3 C s
Vector 63 Occ=0.000000D+00 E= 1.371624D-01
MO Center= -1.3D-01, -8.6D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.511882 9 C s 161 -7.890037 6 C py
217 7.714504 8 C s 304 -7.209027 12 H s
72 -6.438761 3 C s 190 6.211468 7 C py
73 -5.720014 3 C px 189 -5.657454 7 C px
131 -5.158794 5 C px 74 -4.944712 3 C py
Vector 64 Occ=0.000000D+00 E= 1.413315D-01
MO Center= 5.9D-02, 5.8D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.372067 8 C s 159 -10.990644 6 C s
275 -10.166127 10 C s 190 8.428373 7 C py
188 -7.997005 7 C s 189 -7.876280 7 C px
161 -7.776131 6 C py 246 7.392606 9 C s
72 -7.249594 3 C s 276 -5.743919 10 C px
Vector 65 Occ=0.000000D+00 E= 1.480526D-01
MO Center= 2.7D-01, 1.1D+00, -8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.630204 2 C s 217 -16.935521 8 C s
246 -16.835879 9 C s 74 14.510458 3 C py
73 12.771613 3 C px 161 12.528165 6 C py
131 12.459676 5 C px 190 -11.252153 7 C py
188 10.115922 7 C s 324 -8.764017 14 H s
Vector 66 Occ=0.000000D+00 E= 1.532295D-01
MO Center= 9.1D-02, -2.2D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.282795 2 C s 217 10.015328 8 C s
275 -7.136547 10 C s 159 -6.747540 6 C s
246 -6.183461 9 C s 248 -6.117147 9 C py
304 6.083303 12 H s 131 5.885152 5 C px
74 5.120219 3 C py 133 -4.838701 5 C pz
Vector 67 Occ=0.000000D+00 E= 1.585826D-01
MO Center= 2.9D-01, 2.9D-01, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.887407 8 C s 43 5.602238 2 C s
75 -4.700674 3 C pz 275 -4.625297 10 C s
159 -4.437013 6 C s 246 -4.421959 9 C s
133 3.815214 5 C pz 278 -3.555430 10 C pz
131 3.392479 5 C px 46 3.303436 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.634640D-01
MO Center= 1.4D-01, -5.2D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.431988 8 C s 43 6.794881 2 C s
159 -5.800227 6 C s 248 -5.728787 9 C py
131 5.674763 5 C px 275 -5.424702 10 C s
188 -5.307578 7 C s 277 5.258005 10 C py
161 4.715303 6 C py 44 4.386425 2 C px
Vector 69 Occ=0.000000D+00 E= 1.672222D-01
MO Center= 8.9D-01, 5.6D-01, 5.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.303895 2 C s 246 -19.891660 9 C s
188 17.249829 7 C s 219 -11.708140 8 C py
131 10.891905 5 C px 73 10.463035 3 C px
189 9.971321 7 C px 74 9.220488 3 C py
217 -8.116035 8 C s 364 6.767610 18 H s
Vector 70 Occ=0.000000D+00 E= 1.700634D-01
MO Center= 6.9D-01, -8.7D-02, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.463167 8 C s 246 -19.889155 9 C s
275 -18.128472 10 C s 188 12.283463 7 C s
219 -11.554938 8 C py 247 -11.002206 9 C px
159 -9.542564 6 C s 248 -9.007448 9 C py
43 8.546105 2 C s 74 6.570350 3 C py
Vector 71 Occ=0.000000D+00 E= 1.753244D-01
MO Center= -6.3D-01, -2.9D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.649236 2 C s 74 12.100474 3 C py
159 -11.097022 6 C s 131 10.756555 5 C px
246 -10.584561 9 C s 217 10.396939 8 C s
73 8.784726 3 C px 275 -7.171223 10 C s
44 4.929805 2 C px 45 4.701824 2 C py
Vector 72 Occ=0.000000D+00 E= 1.837688D-01
MO Center= 8.2D-01, -6.9D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.351007 7 C s 217 -22.686743 8 C s
246 -20.746036 9 C s 43 17.545825 2 C s
130 -17.025668 5 C s 219 -13.696754 8 C py
159 13.407989 6 C s 364 -12.674665 18 H s
218 12.086930 8 C px 189 8.927625 7 C px
Vector 73 Occ=0.000000D+00 E= 1.858699D-01
MO Center= -1.7D-01, -2.0D-01, 6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 40.097929 5 C s 188 -38.266669 7 C s
72 34.059899 3 C s 132 17.177081 5 C py
276 16.789116 10 C px 43 -15.671459 2 C s
131 14.518606 5 C px 277 -14.401399 10 C py
248 13.863378 9 C py 246 -11.995807 9 C s
Vector 74 Occ=0.000000D+00 E= 1.997554D-01
MO Center= 5.5D-01, 4.9D-02, 6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 31.383465 9 C s 217 -25.971933 8 C s
275 23.375610 10 C s 219 19.496284 8 C py
188 -15.816062 7 C s 248 15.847967 9 C py
130 -15.154544 5 C s 43 11.998979 2 C s
189 -8.532017 7 C px 247 8.341070 9 C px
Vector 75 Occ=0.000000D+00 E= 2.090585D-01
MO Center= 4.0D-01, -6.7D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 50.965822 5 C s 246 -47.760029 9 C s
72 38.172683 3 C s 131 24.790570 5 C px
217 21.762044 8 C s 161 19.204900 6 C py
43 -19.024128 2 C s 189 17.464901 7 C px
219 -16.172997 8 C py 275 -15.225226 10 C s
Vector 76 Occ=0.000000D+00 E= 2.134142D-01
MO Center= 1.0D+00, 2.1D-01, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 50.871528 8 C s 275 -31.474670 10 C s
246 -27.687622 9 C s 159 -22.855256 6 C s
130 21.364398 5 C s 248 -14.015050 9 C py
219 -13.367346 8 C py 131 13.017371 5 C px
247 -9.546526 9 C px 218 -7.855930 8 C px
Vector 77 Occ=0.000000D+00 E= 2.186050D-01
MO Center= 3.0D-01, -5.8D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.393019 5 C s 246 -29.417436 9 C s
131 20.531083 5 C px 72 19.952006 3 C s
217 13.171995 8 C s 219 -12.029152 8 C py
189 11.965243 7 C px 248 -11.444785 9 C py
161 9.613357 6 C py 275 -9.512808 10 C s
Vector 78 Occ=0.000000D+00 E= 2.215557D-01
MO Center= -6.4D-01, -1.6D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 51.411391 8 C s 159 -24.753887 6 C s
275 -19.214391 10 C s 188 -18.127076 7 C s
43 13.484713 2 C s 131 12.350669 5 C px
190 12.064497 7 C py 130 11.724721 5 C s
160 -11.295055 6 C px 189 -11.169540 7 C px
Vector 79 Occ=0.000000D+00 E= 2.256791D-01
MO Center= -2.2D-01, -2.8D-01, -6.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 62.971664 2 C s 188 -43.621864 7 C s
159 -42.751678 6 C s 131 41.757088 5 C px
74 30.165059 3 C py 73 22.858445 3 C px
217 20.179933 8 C s 219 18.701194 8 C py
130 16.226026 5 C s 247 16.082025 9 C px
Vector 80 Occ=0.000000D+00 E= 2.391649D-01
MO Center= -2.8D-01, 9.0D-02, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -22.070759 9 C s 72 21.940075 3 C s
130 20.110642 5 C s 217 -19.968258 8 C s
43 -17.523095 2 C s 189 15.387208 7 C px
74 -12.337735 3 C py 159 12.091063 6 C s
219 -10.167027 8 C py 73 -9.685335 3 C px
Vector 81 Occ=0.000000D+00 E= 2.610402D-01
MO Center= 3.4D-01, -2.8D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.224833 7 C s 217 -29.393839 8 C s
246 -21.128572 9 C s 159 18.449749 6 C s
190 -16.782015 7 C py 219 -12.959714 8 C py
130 -12.540025 5 C s 218 12.382417 8 C px
189 11.854304 7 C px 277 11.394003 10 C py
Vector 82 Occ=0.000000D+00 E= 2.622430D-01
MO Center= 1.8D-02, -2.1D-01, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.499457 9 C s 188 -14.559347 7 C s
219 13.350737 8 C py 275 13.027412 10 C s
217 -10.889673 8 C s 247 9.080783 9 C px
248 7.956114 9 C py 189 -6.909664 7 C px
277 -6.804885 10 C py 160 6.229659 6 C px
Vector 83 Occ=0.000000D+00 E= 2.644752D-01
MO Center= 6.5D-01, 1.3D-01, -6.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 54.020235 7 C s 246 -34.629376 9 C s
219 -30.343983 8 C py 248 -21.983375 9 C py
275 -21.679619 10 C s 247 -18.557877 9 C px
130 -15.127630 5 C s 217 13.874179 8 C s
277 12.625210 10 C py 189 12.519975 7 C px
Vector 84 Occ=0.000000D+00 E= 2.727541D-01
MO Center= 4.1D-01, -4.1D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.270819 8 C s 43 -29.767872 2 C s
246 22.080503 9 C s 188 -16.994998 7 C s
276 -15.990506 10 C px 189 -14.631894 7 C px
73 -13.218680 3 C px 130 12.695165 5 C s
275 -12.538589 10 C s 248 -11.922971 9 C py
Vector 85 Occ=0.000000D+00 E= 2.764128D-01
MO Center= -1.4D-01, 7.5D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.306776 3 C s 217 -34.311587 8 C s
246 -28.280697 9 C s 130 25.410006 5 C s
161 23.297603 6 C py 131 22.325707 5 C px
188 -21.938353 7 C s 73 21.172549 3 C px
276 20.076764 10 C px 189 15.738615 7 C px
Vector 86 Occ=0.000000D+00 E= 2.811327D-01
MO Center= -4.1D-01, 2.1D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.868752 2 C s 217 -23.459734 8 C s
130 -18.487355 5 C s 246 10.548445 9 C s
219 10.475297 8 C py 275 10.111692 10 C s
74 10.052220 3 C py 160 9.301138 6 C px
276 9.262592 10 C px 73 8.612046 3 C px
Vector 87 Occ=0.000000D+00 E= 2.912855D-01
MO Center= 1.0D+00, 2.5D-01, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.944065 7 C s 159 -17.071721 6 C s
43 16.770727 2 C s 247 14.431307 9 C px
73 12.888077 3 C px 72 11.872779 3 C s
218 -11.910133 8 C px 130 11.206213 5 C s
131 10.293802 5 C px 74 9.148357 3 C py
Vector 88 Occ=0.000000D+00 E= 3.037193D-01
MO Center= -1.2D+00, 2.9D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.633679 8 C s 43 -28.522864 2 C s
246 23.108130 9 C s 73 -17.582424 3 C px
72 -17.324236 3 C s 74 -17.320572 3 C py
131 -16.294338 5 C px 276 -15.744483 10 C px
190 15.084640 7 C py 161 -14.804318 6 C py
Vector 89 Occ=0.000000D+00 E= 3.069466D-01
MO Center= -1.4D+00, -3.4D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.237331 8 C s 275 -14.688203 10 C s
246 -11.425295 9 C s 219 -9.324157 8 C py
248 -9.092512 9 C py 130 8.513430 5 C s
73 -6.802786 3 C px 276 -6.559039 10 C px
218 -6.284601 8 C px 159 -6.160192 6 C s
Vector 90 Occ=0.000000D+00 E= 3.131764D-01
MO Center= -1.1D+00, -8.1D-01, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.774044 2 C s 246 -26.395809 9 C s
74 19.256545 3 C py 131 16.505089 5 C px
73 14.614418 3 C px 190 -9.981970 7 C py
188 9.840136 7 C s 72 9.575821 3 C s
161 8.992646 6 C py 276 8.795456 10 C px
Vector 91 Occ=0.000000D+00 E= 3.178022D-01
MO Center= -2.1D-01, 1.5D-02, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.915413 7 C s 130 19.075897 5 C s
72 16.002106 3 C s 131 12.572359 5 C px
190 10.607182 7 C py 248 9.887393 9 C py
159 -9.344205 6 C s 276 7.779544 10 C px
246 -7.508819 9 C s 74 7.216915 3 C py
Vector 92 Occ=0.000000D+00 E= 3.232277D-01
MO Center= -1.3D-01, 3.8D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.508486 5 C s 74 -17.098840 3 C py
43 -13.290897 2 C s 72 12.598443 3 C s
218 -10.630786 8 C px 132 9.935977 5 C py
217 9.683014 8 C s 246 -8.064022 9 C s
189 8.011310 7 C px 188 -6.939397 7 C s
Vector 93 Occ=0.000000D+00 E= 3.351357D-01
MO Center= 6.2D-01, 5.6D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.531354 8 C s 248 -24.623527 9 C py
188 21.084262 7 C s 275 -20.313648 10 C s
276 -16.237298 10 C px 246 -13.953491 9 C s
160 -13.642151 6 C px 132 -12.503539 5 C py
72 -12.223066 3 C s 277 11.928250 10 C py
Vector 94 Occ=0.000000D+00 E= 3.414547D-01
MO Center= 3.3D-01, 3.2D-01, -6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.447139 8 C s 72 -18.950387 3 C s
246 18.383256 9 C s 159 -17.130735 6 C s
218 -16.668450 8 C px 276 -14.982589 10 C px
190 14.478446 7 C py 161 -13.732132 6 C py
189 -11.555248 7 C px 275 -11.581700 10 C s
Vector 95 Occ=0.000000D+00 E= 3.513234D-01
MO Center= 1.4D-01, 3.4D-02, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.763694 2 C s 74 22.002751 3 C py
130 -21.734519 5 C s 73 18.073251 3 C px
217 -17.147658 8 C s 161 10.147371 6 C py
132 -10.096067 5 C py 276 9.074540 10 C px
190 -7.809345 7 C py 277 7.326649 10 C py
Vector 96 Occ=0.000000D+00 E= 3.619632D-01
MO Center= -8.0D-01, -3.8D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.138705 8 C s 72 -27.756222 3 C s
43 -21.181395 2 C s 276 -21.283387 10 C px
73 -19.241243 3 C px 74 -17.995145 3 C py
160 -17.990599 6 C px 246 17.943057 9 C s
161 -15.601384 6 C py 275 -14.897377 10 C s
Vector 97 Occ=0.000000D+00 E= 3.752289D-01
MO Center= -4.5D-01, -3.0D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.967143 2 C s 74 11.301432 3 C py
159 -10.634153 6 C s 217 9.354408 8 C s
73 8.094085 3 C px 131 7.154593 5 C px
126 -5.376448 5 C s 190 5.341979 7 C py
219 4.871808 8 C py 68 4.834276 3 C s
Vector 98 Occ=0.000000D+00 E= 3.916687D-01
MO Center= -1.6D+00, -6.1D-01, -4.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.111960 5 C s 217 20.363636 8 C s
246 -14.844846 9 C s 14 13.804310 1 O s
43 -10.447587 2 C s 159 -10.486256 6 C s
364 -9.886129 18 H s 275 -9.817497 10 C s
188 -9.635335 7 C s 72 9.511489 3 C s
Vector 99 Occ=0.000000D+00 E= 4.051033D-01
MO Center= -1.5D+00, -6.7D-01, 3.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.798707 2 C s 131 19.798638 5 C px
74 19.064063 3 C py 159 -16.832781 6 C s
73 14.505350 3 C px 217 13.461937 8 C s
246 -10.642997 9 C s 275 -9.497177 10 C s
14 -7.700702 1 O s 45 6.661644 2 C py
Vector 100 Occ=0.000000D+00 E= 4.098899D-01
MO Center= 8.4D-01, 3.2D-01, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.570872 5 C s 246 -22.639426 9 C s
131 21.091257 5 C px 72 20.765552 3 C s
161 14.419102 6 C py 217 13.905801 8 C s
188 -10.286905 7 C s 248 -8.963303 9 C py
275 -8.030330 10 C s 159 -7.697331 6 C s
Vector 101 Occ=0.000000D+00 E= 4.301300D-01
MO Center= 9.4D-01, 2.6D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.876790 2 C s 246 -10.120981 9 C s
131 7.329303 5 C px 271 5.315768 10 C s
276 5.125216 10 C px 155 -4.840814 6 C s
132 4.803525 5 C py 213 -4.200590 8 C s
184 -4.140847 7 C s 44 4.100170 2 C px
Vector 102 Occ=0.000000D+00 E= 4.367139D-01
MO Center= 1.7D+00, 4.2D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.509794 8 C s 276 -10.201239 10 C px
43 -10.138746 2 C s 72 -9.054351 3 C s
275 -7.919882 10 C s 188 7.475155 7 C s
160 -7.286882 6 C px 74 -7.107522 3 C py
73 -6.484991 3 C px 248 -6.318167 9 C py
Vector 103 Occ=0.000000D+00 E= 4.421291D-01
MO Center= 1.1D+00, 4.7D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.519869 8 C s 43 9.791128 2 C s
130 -8.579729 5 C s 74 6.580608 3 C py
364 5.570450 18 H s 126 4.828980 5 C s
188 4.608426 7 C s 275 4.144357 10 C s
73 3.918853 3 C px 271 3.609777 10 C s
Vector 104 Occ=0.000000D+00 E= 4.520788D-01
MO Center= 8.0D-01, 4.6D-01, 3.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.097830 5 C px 14 -4.852708 1 O s
217 4.718714 8 C s 74 -4.074441 3 C py
73 -4.006409 3 C px 39 3.925011 2 C s
132 3.870763 5 C py 101 3.731825 4 O s
155 -3.490779 6 C s 246 -3.175532 9 C s
Vector 105 Occ=0.000000D+00 E= 4.684879D-01
MO Center= -1.1D-01, -1.4D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.739291 2 C s 130 -10.801931 5 C s
74 8.329107 3 C py 246 8.251816 9 C s
72 -6.832645 3 C s 219 6.356412 8 C py
68 6.089551 3 C s 248 5.957870 9 C py
217 -5.563468 8 C s 101 -5.204479 4 O s
Vector 106 Occ=0.000000D+00 E= 4.697391D-01
MO Center= -1.4D+00, -1.2D+00, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.828502 7 C s 217 -9.775208 8 C s
43 8.676456 2 C s 246 -8.090109 9 C s
130 -7.333318 5 C s 73 6.432727 3 C px
304 5.816744 12 H s 74 5.640062 3 C py
218 5.451060 8 C px 39 -5.304847 2 C s
Vector 107 Occ=0.000000D+00 E= 4.842263D-01
MO Center= 6.0D-01, 5.9D-01, 2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -28.215873 5 C s 43 26.579577 2 C s
72 -19.184450 3 C s 188 12.261762 7 C s
246 11.076057 9 C s 74 10.111112 3 C py
189 -8.299599 7 C px 277 7.634462 10 C py
364 6.723224 18 H s 160 -6.114041 6 C px
Vector 108 Occ=0.000000D+00 E= 4.923885D-01
MO Center= 6.0D-01, -2.3D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.562539 5 C px 72 12.758186 3 C s
130 12.008076 5 C s 246 -11.225911 9 C s
161 8.471479 6 C py 271 -8.483131 10 C s
277 -8.378207 10 C py 364 -8.183219 18 H s
217 -8.107978 8 C s 275 7.809934 10 C s
Vector 109 Occ=0.000000D+00 E= 4.968404D-01
MO Center= 9.5D-01, -6.3D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.449404 8 C s 275 -12.626214 10 C s
188 10.075939 7 C s 276 -8.092416 10 C px
248 -7.870720 9 C py 247 -6.683651 9 C px
242 6.363905 9 C s 246 -5.721175 9 C s
219 -5.643051 8 C py 43 -5.181794 2 C s
Vector 110 Occ=0.000000D+00 E= 5.068672D-01
MO Center= 1.8D-01, -5.2D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.064156 8 C s 39 9.500052 2 C s
271 7.988325 10 C s 68 -7.836361 3 C s
74 -7.155483 3 C py 275 -7.003855 10 C s
190 6.040164 7 C py 160 -5.554196 6 C px
130 5.523178 5 C s 132 5.447827 5 C py
Vector 111 Occ=0.000000D+00 E= 5.133979D-01
MO Center= 9.8D-01, 6.3D-01, -6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.153552 7 C s 130 -17.336746 5 C s
43 16.908410 2 C s 217 -11.012034 8 C s
74 10.636025 3 C py 132 -7.967425 5 C py
246 -7.792702 9 C s 184 -7.385242 7 C s
213 7.329547 8 C s 219 -7.358736 8 C py
Vector 112 Occ=0.000000D+00 E= 5.155446D-01
MO Center= 2.2D+00, 4.0D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.907213 7 C s 130 -4.458132 5 C s
43 3.338154 2 C s 217 -3.222291 8 C s
74 2.535347 3 C py 246 -2.481137 9 C s
39 -2.457018 2 C s 219 -2.062749 8 C py
132 -2.001727 5 C py 72 -1.947242 3 C s
Vector 113 Occ=0.000000D+00 E= 5.194289D-01
MO Center= 4.2D-01, 2.1D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.682240 8 C s 39 4.854664 2 C s
246 4.421725 9 C s 190 4.105560 7 C py
68 -3.409418 3 C s 189 -2.798260 7 C px
161 -2.586753 6 C py 248 -2.447955 9 C py
43 2.361969 2 C s 73 -2.271683 3 C px
Vector 114 Occ=0.000000D+00 E= 5.369782D-01
MO Center= 4.4D-01, 2.6D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.367162 9 C s 73 -3.730829 3 C px
39 2.950978 2 C s 217 2.614501 8 C s
189 -2.570453 7 C px 219 2.412082 8 C py
14 -2.193311 1 O s 276 -2.143048 10 C px
314 -2.062674 13 H s 68 -1.793897 3 C s
Vector 115 Occ=0.000000D+00 E= 5.529652D-01
MO Center= -6.6D-01, -1.0D+00, -2.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.443063 2 C s 131 12.803637 5 C px
246 -11.833444 9 C s 39 10.138528 2 C s
74 8.917174 3 C py 73 7.937324 3 C px
72 7.557513 3 C s 159 -5.877877 6 C s
161 5.608028 6 C py 276 5.561002 10 C px
Vector 116 Occ=0.000000D+00 E= 5.618421D-01
MO Center= 7.2D-01, 2.8D-01, 1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.718392 7 C s 304 3.641880 12 H s
43 3.248893 2 C s 246 -3.204733 9 C s
75 -3.113748 3 C pz 46 2.932925 2 C pz
130 -2.558738 5 C s 133 2.442247 5 C pz
73 2.305680 3 C px 45 2.277030 2 C py
Vector 117 Occ=0.000000D+00 E= 5.776589D-01
MO Center= -8.6D-01, -3.1D-02, -2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.177562 8 C s 72 15.949783 3 C s
246 -13.600037 9 C s 43 -12.692779 2 C s
159 10.554539 6 C s 130 10.126029 5 C s
189 8.816212 7 C px 161 8.583365 6 C py
190 -8.042165 7 C py 275 6.144625 10 C s
Vector 118 Occ=0.000000D+00 E= 5.825458D-01
MO Center= -9.4D-01, -7.9D-01, 3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.563766 2 C s 74 8.620444 3 C py
188 -8.257645 7 C s 159 -8.082534 6 C s
131 7.367628 5 C px 72 7.259786 3 C s
73 7.046141 3 C px 155 6.813802 6 C s
68 -6.661419 3 C s 184 -6.668521 7 C s
Vector 119 Occ=0.000000D+00 E= 5.872568D-01
MO Center= 2.0D-01, 1.8D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.378806 2 C s 39 9.349096 2 C s
130 -7.014282 5 C s 246 6.135914 9 C s
159 -5.981832 6 C s 74 5.932416 3 C py
72 -5.182317 3 C s 189 -4.635722 7 C px
219 4.542297 8 C py 73 3.893155 3 C px
Vector 120 Occ=0.000000D+00 E= 5.967273D-01
MO Center= 5.0D-01, -4.0D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.287349 2 C s 217 -18.068698 8 C s
39 12.608663 2 C s 213 7.975230 8 C s
275 7.928604 10 C s 74 7.478335 3 C py
130 -7.511958 5 C s 73 7.302431 3 C px
276 6.537858 10 C px 242 -6.394948 9 C s
Vector 121 Occ=0.000000D+00 E= 6.038837D-01
MO Center= 6.3D-01, 1.4D-01, 2.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.135304 9 C s 72 -13.418377 3 C s
43 -13.083441 2 C s 217 10.673404 8 C s
73 -9.834933 3 C px 276 -8.798794 10 C px
161 -8.263448 6 C py 131 -7.974785 5 C px
74 -7.888665 3 C py 189 -7.293878 7 C px
Vector 122 Occ=0.000000D+00 E= 6.104768D-01
MO Center= 9.9D-01, 2.1D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.586784 8 C s 159 -14.065420 6 C s
213 -13.473840 8 C s 43 11.849920 2 C s
242 11.668167 9 C s 275 -9.432250 10 C s
68 -8.682928 3 C s 74 8.046695 3 C py
39 7.408819 2 C s 271 -6.752751 10 C s
Vector 123 Occ=0.000000D+00 E= 6.190433D-01
MO Center= 9.5D-01, 1.5D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.298317 8 C s 130 15.671329 5 C s
131 14.297600 5 C px 159 -13.348824 6 C s
188 -12.419758 7 C s 275 -11.773906 10 C s
68 11.703362 3 C s 242 9.910163 9 C s
248 -9.774477 9 C py 276 -7.340174 10 C px
Vector 124 Occ=0.000000D+00 E= 6.233483D-01
MO Center= 7.6D-01, 1.6D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 27.762363 9 C s 130 -13.013648 5 C s
219 12.894255 8 C py 72 -12.517804 3 C s
275 10.774172 10 C s 131 -10.520554 5 C px
189 -9.096012 7 C px 188 -7.318071 7 C s
217 -7.081682 8 C s 161 -6.702055 6 C py
Vector 125 Occ=0.000000D+00 E= 6.314395D-01
MO Center= 1.5D+00, 1.4D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.651066 8 C s 188 -15.233774 7 C s
159 -13.407541 6 C s 184 12.109938 7 C s
271 10.916960 10 C s 130 10.210914 5 C s
213 -9.176224 8 C s 275 -8.441310 10 C s
189 -6.410274 7 C px 131 5.909238 5 C px
Vector 126 Occ=0.000000D+00 E= 6.366729D-01
MO Center= 1.0D+00, 9.6D-02, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.142245 2 C s 159 -15.496918 6 C s
217 14.100402 8 C s 188 -11.773497 7 C s
131 8.776942 5 C px 213 -8.618322 8 C s
74 8.512456 3 C py 73 7.638541 3 C px
275 -5.722973 10 C s 277 -5.074619 10 C py
Vector 127 Occ=0.000000D+00 E= 6.411946D-01
MO Center= 9.0D-01, 6.9D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.557287 7 C s 217 16.661966 8 C s
275 -12.336682 10 C s 219 -12.247802 8 C py
247 -11.733685 9 C px 72 -11.165160 3 C s
246 -8.690046 9 C s 248 -8.448101 9 C py
130 -7.606570 5 C s 160 -7.306872 6 C px
Vector 128 Occ=0.000000D+00 E= 6.491799D-01
MO Center= 6.2D-01, 9.6D-02, -1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.404865 7 C s 130 -10.193978 5 C s
131 -10.178616 5 C px 43 -9.352543 2 C s
72 -8.624359 3 C s 159 7.315838 6 C s
155 5.881426 6 C s 247 -5.817472 9 C px
277 5.080084 10 C py 132 -4.891445 5 C py
Vector 129 Occ=0.000000D+00 E= 6.520600D-01
MO Center= 6.8D-01, -2.0D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.712000 5 C s 188 -16.689886 7 C s
277 -11.844523 10 C py 72 11.691185 3 C s
159 -11.089905 6 C s 126 -11.000752 5 C s
217 10.987464 8 C s 213 -10.892542 8 C s
218 -8.991256 8 C px 68 8.923312 3 C s
Vector 130 Occ=0.000000D+00 E= 6.678740D-01
MO Center= 1.3D+00, 4.2D-01, -1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.251725 2 C s 190 8.207501 7 C py
131 7.873150 5 C px 217 7.652953 8 C s
184 7.058134 7 C s 159 -5.494423 6 C s
132 5.313428 5 C py 188 -4.634186 7 C s
155 -4.255630 6 C s 160 -3.671455 6 C px
Vector 131 Occ=0.000000D+00 E= 6.707545D-01
MO Center= 1.7D+00, 1.2D+00, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 53.610352 8 C s 130 44.491321 5 C s
275 -26.468227 10 C s 131 25.651621 5 C px
246 -24.235907 9 C s 218 -22.202992 8 C px
159 -21.750788 6 C s 188 -19.929322 7 C s
72 15.950240 3 C s 248 -13.883469 9 C py
Vector 132 Occ=0.000000D+00 E= 6.725505D-01
MO Center= 1.3D+00, 4.6D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.443950 7 C s 248 -13.582159 9 C py
246 -12.322948 9 C s 184 -11.528905 7 C s
190 -10.882475 7 C py 242 10.721070 9 C s
68 -7.941388 3 C s 43 7.882022 2 C s
275 -7.522276 10 C s 219 -6.132762 8 C py
Vector 133 Occ=0.000000D+00 E= 6.772486D-01
MO Center= 2.6D-01, 3.1D-01, 2.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.094512 7 C s 190 -12.863770 7 C py
217 -12.680104 8 C s 161 11.290084 6 C py
277 11.158059 10 C py 132 -10.793115 5 C py
246 -9.865562 9 C s 130 -9.688384 5 C s
155 9.411978 6 C s 159 6.887677 6 C s
Vector 134 Occ=0.000000D+00 E= 6.795875D-01
MO Center= 4.2D-01, 2.8D-01, -1.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.893378 9 C s 161 -11.700685 6 C py
190 11.231336 7 C py 43 -10.555800 2 C s
217 8.562821 8 C s 188 -8.411235 7 C s
72 -8.366945 3 C s 74 -7.141253 3 C py
131 -7.046504 5 C px 248 6.933902 9 C py
Vector 135 Occ=0.000000D+00 E= 6.951561D-01
MO Center= -1.0D+00, -1.1D+00, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.482316 2 C s 73 10.332234 3 C px
217 -9.785818 8 C s 130 -8.844469 5 C s
39 -8.153308 2 C s 68 7.894353 3 C s
276 7.816689 10 C px 74 7.489016 3 C py
271 6.218770 10 C s 313 -5.240851 13 H s
Vector 136 Occ=0.000000D+00 E= 7.027427D-01
MO Center= 4.5D-01, -6.3D-02, -2.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.070746 2 C s 74 14.250279 3 C py
131 10.484867 5 C px 73 10.082296 3 C px
126 -9.260539 5 C s 271 -7.713762 10 C s
159 -7.007875 6 C s 246 -5.787588 9 C s
161 5.270951 6 C py 242 5.281749 9 C s
Vector 137 Occ=0.000000D+00 E= 7.172194D-01
MO Center= 1.0D+00, 5.1D-01, -2.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.618479 2 C s 246 -9.602203 9 C s
131 7.529363 5 C px 39 6.973861 2 C s
74 6.087637 3 C py 188 5.701735 7 C s
126 -5.388502 5 C s 73 4.808344 3 C px
14 -3.702016 1 O s 248 -3.591393 9 C py
Vector 138 Occ=0.000000D+00 E= 7.188653D-01
MO Center= 7.2D-01, 5.9D-01, -2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.440009 5 C s 155 8.297292 6 C s
246 8.076818 9 C s 184 -7.293993 7 C s
72 -6.842428 3 C s 130 -6.374677 5 C s
271 -6.337842 10 C s 68 -5.310335 3 C s
276 -4.755120 10 C px 185 4.605464 7 C px
Vector 139 Occ=0.000000D+00 E= 7.389504D-01
MO Center= 3.3D-02, 1.1D-01, -1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.905534 2 C s 217 -12.583588 8 C s
246 -10.534658 9 C s 68 -9.277302 3 C s
188 8.235304 7 C s 74 8.029967 3 C py
131 6.677777 5 C px 126 5.804952 5 C s
161 5.290049 6 C py 130 -5.199161 5 C s
Vector 140 Occ=0.000000D+00 E= 7.609280D-01
MO Center= 4.9D-01, 3.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.181760 9 C s 43 -10.220031 2 C s
217 8.096775 8 C s 131 -7.856571 5 C px
72 -7.580717 3 C s 74 -7.599709 3 C py
155 -7.482035 6 C s 73 -6.914843 3 C px
213 -5.867650 8 C s 276 -5.729110 10 C px
Vector 141 Occ=0.000000D+00 E= 7.692507D-01
MO Center= 1.6D+00, 5.8D-01, -1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.758364 10 C s 242 -13.011253 9 C s
184 -12.712902 7 C s 155 12.593337 6 C s
126 -11.837406 5 C s 213 10.855906 8 C s
217 8.596616 8 C s 218 -7.325192 8 C px
190 7.118246 7 C py 246 5.363260 9 C s
Vector 142 Occ=0.000000D+00 E= 7.799196D-01
MO Center= 1.0D+00, -6.6D-02, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.980228 7 C s 130 -6.599700 5 C s
72 -5.779033 3 C s 219 -5.560956 8 C py
127 5.352634 5 C px 272 5.251844 10 C px
275 -5.202913 10 C s 247 -4.712554 9 C px
243 4.685966 9 C px 131 -4.413401 5 C px
Vector 143 Occ=0.000000D+00 E= 7.921176D-01
MO Center= 8.0D-01, 3.8D-01, -3.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.639625 9 C s 188 -8.397505 7 C s
219 6.656003 8 C py 215 -6.346358 8 C py
185 5.933517 7 C px 189 -4.681427 7 C px
243 -4.385075 9 C px 248 3.986681 9 C py
72 -3.952194 3 C s 242 -3.882761 9 C s
Vector 144 Occ=0.000000D+00 E= 7.981331D-01
MO Center= 1.1D-01, 8.6D-03, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.157125 2 C s 69 4.867695 3 C px
159 -4.743039 6 C s 74 4.409621 3 C py
271 -4.290663 10 C s 131 3.772322 5 C px
213 -3.608919 8 C s 101 3.315500 4 O s
217 3.125598 8 C s 73 3.018353 3 C px
Vector 145 Occ=0.000000D+00 E= 8.123514D-01
MO Center= -2.0D-01, -1.8D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.309658 2 C s 72 -7.637322 3 C s
130 -6.704893 5 C s 188 5.554675 7 C s
217 4.967652 8 C s 161 -4.458186 6 C py
160 -3.703895 6 C px 213 3.596984 8 C s
276 -3.485796 10 C px 70 3.396706 3 C py
Vector 146 Occ=0.000000D+00 E= 8.503001D-01
MO Center= -2.3D-01, -5.8D-01, -9.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.314109 8 C s 272 8.463225 10 C px
128 -7.280792 5 C py 43 -6.796175 2 C s
130 4.738936 5 C s 156 -4.588517 6 C px
242 -4.583656 9 C s 101 4.034717 4 O s
68 -3.910324 3 C s 244 3.866777 9 C py
Vector 147 Occ=0.000000D+00 E= 8.759207D-01
MO Center= -2.1D-01, -1.7D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.735270 5 C s 39 17.576216 2 C s
217 13.441712 8 C s 68 -13.226259 3 C s
43 -11.563976 2 C s 74 -8.756204 3 C py
73 -8.227195 3 C px 155 -7.092641 6 C s
276 -5.956082 10 C px 157 5.260040 6 C py
Vector 148 Occ=0.000000D+00 E= 9.075368D-01
MO Center= 3.4D-01, -3.5D-01, 7.4D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.397839 5 C py 155 -6.077985 6 C s
271 5.969086 10 C s 131 5.002350 5 C px
272 -4.175553 10 C px 157 3.569018 6 C py
101 3.512093 4 O s 244 -3.479963 9 C py
43 3.375733 2 C s 70 -3.344904 3 C py
Vector 149 Occ=0.000000D+00 E= 9.344633D-01
MO Center= 1.4D+00, 5.2D-01, -7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -11.260441 10 C s 155 10.653578 6 C s
128 -8.255320 5 C py 157 -7.001609 6 C py
186 6.322372 7 C py 273 -6.032721 10 C py
184 -4.811284 7 C s 242 4.652617 9 C s
244 4.613912 9 C py 70 3.826134 3 C py
Vector 150 Occ=0.000000D+00 E= 9.413099D-01
MO Center= -2.0D-01, -2.9D-01, 4.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.841671 5 C py 155 -9.501626 6 C s
126 -6.978788 5 C s 69 6.390438 3 C px
271 6.254226 10 C s 217 -5.553959 8 C s
214 5.189168 8 C px 213 -4.793087 8 C s
184 4.489588 7 C s 70 -4.031470 3 C py
Vector 151 Occ=0.000000D+00 E= 9.426363D-01
MO Center= 4.6D-01, 2.9D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.897826 10 C s 128 5.730876 5 C py
68 -5.354189 3 C s 130 5.049292 5 C s
126 4.442814 5 C s 127 -4.240267 5 C px
217 4.191997 8 C s 43 -3.759478 2 C s
70 -3.746955 3 C py 242 -3.764253 9 C s
Vector 152 Occ=0.000000D+00 E= 9.512845D-01
MO Center= -5.9D-01, -5.3D-01, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.587896 3 C s 131 7.247223 5 C px
246 -7.044556 9 C s 130 6.663593 5 C s
188 -5.952876 7 C s 271 5.886989 10 C s
217 -5.443825 8 C s 128 4.993841 5 C py
127 -4.810141 5 C px 276 4.728541 10 C px
Vector 153 Occ=0.000000D+00 E= 9.758100D-01
MO Center= 2.7D-01, -1.8D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.137444 2 C s 217 -5.398610 8 C s
242 5.236212 9 C s 272 -5.110059 10 C px
276 4.767787 10 C px 39 4.717262 2 C s
248 4.620103 9 C py 132 4.252648 5 C py
156 4.269328 6 C px 188 -4.031872 7 C s
Vector 154 Occ=0.000000D+00 E= 9.982682D-01
MO Center= 3.9D-01, -6.5D-02, 3.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.216628 10 C s 39 -8.031618 2 C s
213 6.612835 8 C s 242 -6.381598 9 C s
128 5.364692 5 C py 70 -4.883012 3 C py
214 -4.184035 8 C px 43 -4.137924 2 C s
188 -3.931332 7 C s 68 3.637434 3 C s
Vector 155 Occ=0.000000D+00 E= 1.003261D+00
MO Center= -7.7D-02, -2.7D-01, 6.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.849671 3 C s 246 -14.106305 9 C s
130 11.498158 5 C s 217 -9.049862 8 C s
131 8.223482 5 C px 276 8.159169 10 C px
161 6.897061 6 C py 68 -6.403275 3 C s
160 5.806280 6 C px 188 -5.733151 7 C s
Vector 156 Occ=0.000000D+00 E= 1.016513D+00
MO Center= 1.1D+00, 2.9D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.152440 10 C s 242 3.860162 9 C s
39 3.493201 2 C s 68 -3.390899 3 C s
213 -2.937337 8 C s 214 2.155270 8 C px
217 1.889336 8 C s 243 -1.817374 9 C px
69 1.759382 3 C px 273 -1.739833 10 C py
Vector 157 Occ=0.000000D+00 E= 1.033639D+00
MO Center= 4.7D-01, -1.9D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.806031 2 C s 271 -6.144997 10 C s
130 -5.635260 5 C s 213 -5.430944 8 C s
188 5.289379 7 C s 14 -5.074584 1 O s
242 4.825611 9 C s 72 -4.571791 3 C s
43 4.188744 2 C s 184 3.823347 7 C s
Vector 158 Occ=0.000000D+00 E= 1.041697D+00
MO Center= 1.0D+00, 6.7D-01, -6.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.103099 2 C s 43 3.807378 2 C s
72 3.465253 3 C s 127 3.382288 5 C px
246 -3.249793 9 C s 217 -3.142155 8 C s
70 3.060931 3 C py 271 -2.849952 10 C s
128 -2.747018 5 C py 276 2.549657 10 C px
Vector 159 Occ=0.000000D+00 E= 1.046877D+00
MO Center= -8.3D-01, -3.5D-01, 2.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.097836 2 C s 43 8.223108 2 C s
128 -6.942727 5 C py 271 -6.368723 10 C s
127 6.197051 5 C px 70 5.696728 3 C py
69 5.617453 3 C px 246 -5.535914 9 C s
131 5.218870 5 C px 72 5.138860 3 C s
Vector 160 Occ=0.000000D+00 E= 1.056367D+00
MO Center= -8.8D-01, -1.6D-01, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.952217 6 C s 126 -9.799152 5 C s
72 9.517870 3 C s 128 -8.906922 5 C py
130 8.375284 5 C s 246 -6.904722 9 C s
70 6.704907 3 C py 101 -6.435910 4 O s
213 6.466772 8 C s 184 -6.114009 7 C s
Vector 161 Occ=0.000000D+00 E= 1.069298D+00
MO Center= -1.5D-01, 8.7D-02, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.169859 5 C s 130 10.152572 5 C s
68 -9.946375 3 C s 69 -8.744521 3 C px
43 -8.343198 2 C s 127 -8.131173 5 C px
72 6.654539 3 C s 188 -5.232463 7 C s
217 4.989146 8 C s 242 -4.788382 9 C s
Vector 162 Occ=0.000000D+00 E= 1.090809D+00
MO Center= 7.6D-01, -2.5D-02, 1.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.970354 2 C s 271 -9.010868 10 C s
126 7.639284 5 C s 213 -5.120126 8 C s
130 -4.867334 5 C s 242 4.184243 9 C s
127 3.701039 5 C px 72 -3.305562 3 C s
73 3.108531 3 C px 273 -2.958740 10 C py
Vector 163 Occ=0.000000D+00 E= 1.096670D+00
MO Center= 3.5D-01, -1.8D-01, 1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.266558 2 C s 155 -8.763224 6 C s
68 7.165114 3 C s 131 6.993740 5 C px
127 6.446135 5 C px 242 -4.893656 9 C s
246 -4.605012 9 C s 74 4.435067 3 C py
159 -4.110284 6 C s 69 4.044965 3 C px
Vector 164 Occ=0.000000D+00 E= 1.101802D+00
MO Center= 2.1D-01, 6.6D-02, -8.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.364243 2 C s 126 -8.842107 5 C s
131 5.615860 5 C px 74 4.588703 3 C py
246 -4.350184 9 C s 68 4.153080 3 C s
39 2.917877 2 C s 69 2.821115 3 C px
159 -2.750426 6 C s 73 2.491016 3 C px
Vector 165 Occ=0.000000D+00 E= 1.119041D+00
MO Center= -8.2D-01, -1.9D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 13.724855 5 C px 68 13.595779 3 C s
217 9.436714 8 C s 271 -9.170638 10 C s
69 8.676554 3 C px 74 8.370674 3 C py
246 -7.679273 9 C s 131 7.524912 5 C px
43 7.028940 2 C s 159 -6.306408 6 C s
Vector 166 Occ=0.000000D+00 E= 1.123446D+00
MO Center= -4.7D-01, 3.8D-01, 8.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -20.879194 6 C s 242 20.591384 9 C s
184 20.011433 7 C s 126 19.405844 5 C s
213 -18.399185 8 C s 271 -17.110469 10 C s
43 12.132036 2 C s 186 -9.375281 7 C py
273 -8.272778 10 C py 188 7.929847 7 C s
Vector 167 Occ=0.000000D+00 E= 1.130187D+00
MO Center= -1.2D+00, 8.8D-02, 8.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.492590 5 C s 271 -9.442416 10 C s
242 6.585915 9 C s 213 -5.468703 8 C s
184 4.511936 7 C s 68 -4.388713 3 C s
273 -4.119095 10 C py 128 -3.492787 5 C py
243 -3.164705 9 C px 130 -3.111156 5 C s
Vector 168 Occ=0.000000D+00 E= 1.144995D+00
MO Center= 2.7D-01, 1.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.553951 6 C s 213 18.372723 8 C s
242 -18.224099 9 C s 184 -17.332631 7 C s
126 -15.599282 5 C s 271 9.418293 10 C s
214 -9.210369 8 C px 186 7.838932 7 C py
130 7.418104 5 C s 188 -7.395174 7 C s
Vector 169 Occ=0.000000D+00 E= 1.147798D+00
MO Center= -3.0D-01, -3.2D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.939658 10 C s 213 18.295025 8 C s
242 -16.944854 9 C s 184 -16.405423 7 C s
155 14.315106 6 C s 127 -13.008806 5 C px
126 -11.852043 5 C s 273 10.314369 10 C py
68 -9.527047 3 C s 43 -8.960529 2 C s
Vector 170 Occ=0.000000D+00 E= 1.154287D+00
MO Center= -2.7D-01, 7.4D-02, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.033835 9 C s 43 -14.648829 2 C s
184 14.279425 7 C s 213 -13.398412 8 C s
155 -12.970612 6 C s 126 12.712147 5 C s
271 -12.251689 10 C s 130 11.235135 5 C s
68 -9.627052 3 C s 188 -8.567717 7 C s
Vector 171 Occ=0.000000D+00 E= 1.163343D+00
MO Center= -1.6D+00, -6.5D-01, 3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.420054 2 C s 130 -11.684947 5 C s
155 10.457426 6 C s 184 -9.454896 7 C s
127 -8.310451 5 C px 68 -7.991001 3 C s
217 -7.787515 8 C s 271 5.923722 10 C s
213 5.675008 8 C s 74 5.627622 3 C py
Vector 172 Occ=0.000000D+00 E= 1.172766D+00
MO Center= -4.6D-01, -2.5D-01, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.789394 10 C s 126 -18.735921 5 C s
184 -18.196651 7 C s 213 13.097889 8 C s
155 12.835708 6 C s 127 -10.223288 5 C px
273 9.840517 10 C py 242 -9.739363 9 C s
43 7.407224 2 C s 186 6.760344 7 C py
Vector 173 Occ=0.000000D+00 E= 1.177286D+00
MO Center= 7.4D-01, -3.6D-01, -1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.957331 8 C s 155 -11.433198 6 C s
242 8.912220 9 C s 275 -7.721268 10 C s
127 5.770926 5 C px 276 -5.734739 10 C px
160 -4.913643 6 C px 157 4.886140 6 C py
128 4.747903 5 C py 364 4.192372 18 H s
Vector 174 Occ=0.000000D+00 E= 1.196058D+00
MO Center= -5.6D-01, -3.9D-01, 8.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.403595 7 C s 271 -16.229087 10 C s
155 -10.894610 6 C s 242 10.857426 9 C s
127 8.778774 5 C px 188 -7.994189 7 C s
213 -7.938081 8 C s 130 7.445040 5 C s
156 -7.214223 6 C px 72 6.553168 3 C s
Vector 175 Occ=0.000000D+00 E= 1.212497D+00
MO Center= -2.3D-01, -1.5D-01, 5.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.263937 8 C s 242 -13.864056 9 C s
155 13.749399 6 C s 43 12.599776 2 C s
126 -10.000538 5 C s 39 9.702543 2 C s
74 7.800418 3 C py 130 -7.094287 5 C s
127 -6.973353 5 C px 157 -5.793477 6 C py
Vector 176 Occ=0.000000D+00 E= 1.226630D+00
MO Center= 2.2D-01, -2.0D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.493394 9 C s 184 9.775246 7 C s
43 -9.403612 2 C s 155 -8.619873 6 C s
271 -8.551541 10 C s 185 -5.757853 7 C px
156 -5.394860 6 C px 272 -5.057807 10 C px
243 -4.813035 9 C px 130 4.501300 5 C s
Vector 177 Occ=0.000000D+00 E= 1.230044D+00
MO Center= 3.1D-01, 8.2D-02, 2.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.423978 8 C s 184 -11.060202 7 C s
217 8.401817 8 C s 126 -8.162273 5 C s
214 -6.279007 8 C px 242 -6.174038 9 C s
188 4.899910 7 C s 275 -4.858308 10 C s
131 4.346773 5 C px 160 -4.309648 6 C px
Vector 178 Occ=0.000000D+00 E= 1.238231D+00
MO Center= 5.2D-02, -1.8D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -12.632382 8 C s 126 11.772079 5 C s
217 10.009516 8 C s 72 -6.636061 3 C s
39 5.661845 2 C s 244 5.574846 9 C py
272 5.299462 10 C px 157 5.051560 6 C py
275 -4.138572 10 C s 130 -4.023492 5 C s
Vector 179 Occ=0.000000D+00 E= 1.262361D+00
MO Center= 3.2D-01, 1.1D-01, -6.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.496718 2 C s 242 -8.883262 9 C s
246 7.914494 9 C s 72 -6.136648 3 C s
74 6.127292 3 C py 130 -6.110257 5 C s
39 -5.600362 2 C s 215 -5.395336 8 C py
185 5.297130 7 C px 189 -5.252902 7 C px
Vector 180 Occ=0.000000D+00 E= 1.273189D+00
MO Center= 8.1D-01, 3.3D-01, 6.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.860619 5 C s 184 -8.496810 7 C s
68 -7.559234 3 C s 246 -7.106826 9 C s
155 5.733649 6 C s 43 5.419663 2 C s
188 5.415755 7 C s 272 4.840181 10 C px
244 4.679168 9 C py 128 -4.182520 5 C py
Vector 181 Occ=0.000000D+00 E= 1.280377D+00
MO Center= 3.1D-02, 6.1D-02, 7.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.689957 8 C s 68 12.238672 3 C s
43 -6.956413 2 C s 130 6.596006 5 C s
127 6.398818 5 C px 73 -6.292903 3 C px
74 -6.208841 3 C py 155 -5.634040 6 C s
276 -5.429437 10 C px 188 -4.586729 7 C s
Vector 182 Occ=0.000000D+00 E= 1.287909D+00
MO Center= -3.1D-01, 1.1D-01, 6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.197589 10 C s 126 12.476177 5 C s
68 10.332387 3 C s 217 -8.653151 8 C s
97 -7.514459 4 O s 70 6.220960 3 C py
128 -5.682188 5 C py 213 5.159326 8 C s
101 -4.750922 4 O s 275 4.693925 10 C s
Vector 183 Occ=0.000000D+00 E= 1.312414D+00
MO Center= 8.2D-01, -4.8D-03, -3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.324575 8 C s 97 -5.262119 4 O s
39 4.653665 2 C s 68 -4.307746 3 C s
128 -4.247633 5 C py 213 -4.053866 8 C s
184 3.715902 7 C s 69 -3.278862 3 C px
10 -2.900919 1 O s 126 2.900580 5 C s
Vector 184 Occ=0.000000D+00 E= 1.316889D+00
MO Center= 7.0D-01, 4.9D-02, -6.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.111727 8 C s 155 7.200336 6 C s
126 -5.549154 5 C s 213 -4.481975 8 C s
159 -4.222464 6 C s 275 -3.776746 10 C s
242 -3.097476 9 C s 272 3.097960 10 C px
188 -3.004222 7 C s 276 -2.825671 10 C px
Vector 185 Occ=0.000000D+00 E= 1.323804D+00
MO Center= 5.5D-01, 3.5D-01, -2.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.276567 10 C s 130 -7.470880 5 C s
68 -7.321503 3 C s 127 -6.020243 5 C px
43 5.881390 2 C s 188 5.130834 7 C s
273 4.071965 10 C py 213 -3.818425 8 C s
215 3.702239 8 C py 69 -3.668094 3 C px
Vector 186 Occ=0.000000D+00 E= 1.338425D+00
MO Center= 1.8D+00, 2.1D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.863010 9 C s 131 -11.940365 5 C px
72 -11.494954 3 C s 130 -11.512110 5 C s
43 -7.732184 2 C s 126 6.943096 5 C s
68 6.181245 3 C s 73 -6.196960 3 C px
155 5.875628 6 C s 161 -5.477722 6 C py
Vector 187 Occ=0.000000D+00 E= 1.345496D+00
MO Center= 8.0D-01, 3.7D-01, -6.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -16.190116 7 C s 155 15.127844 6 C s
242 14.782946 9 C s 217 8.855449 8 C s
156 7.695161 6 C px 271 -7.563594 10 C s
185 4.993990 7 C px 276 -4.888868 10 C px
238 -4.602979 9 C s 161 -4.546162 6 C py
Vector 188 Occ=0.000000D+00 E= 1.355247D+00
MO Center= 2.5D-01, -3.5D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.890601 9 C s 246 -7.225596 9 C s
43 7.087789 2 C s 213 -6.783413 8 C s
72 5.151995 3 C s 184 -4.921435 7 C s
217 -4.910502 8 C s 160 4.002425 6 C px
73 3.938598 3 C px 74 3.906867 3 C py
Vector 189 Occ=0.000000D+00 E= 1.360220D+00
MO Center= 5.0D-01, -2.0D-02, 4.6D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.028471 2 C s 126 -8.494153 5 C s
159 -6.639159 6 C s 74 6.591498 3 C py
39 6.508036 2 C s 73 5.629508 3 C px
213 -5.286566 8 C s 271 5.020050 10 C s
131 4.971518 5 C px 68 -4.576082 3 C s
Vector 190 Occ=0.000000D+00 E= 1.371671D+00
MO Center= 5.2D-01, -2.8D-01, -9.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.086456 7 C s 246 -8.962995 9 C s
215 7.374933 8 C py 272 7.226694 10 C px
243 6.841100 9 C px 219 -6.628369 8 C py
126 -6.577612 5 C s 217 6.226936 8 C s
275 -6.212558 10 C s 244 5.877234 9 C py
Vector 191 Occ=0.000000D+00 E= 1.378688D+00
MO Center= 1.2D+00, 4.3D-01, -5.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.525270 9 C s 219 7.076725 8 C py
215 -6.975627 8 C py 188 -6.640248 7 C s
272 -6.520740 10 C px 185 6.300451 7 C px
189 -5.828353 7 C px 128 5.541452 5 C py
244 -5.534362 9 C py 156 4.587259 6 C px
Vector 192 Occ=0.000000D+00 E= 1.384639D+00
MO Center= 9.7D-01, 3.2D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.377803 5 C s 242 -7.879322 9 C s
217 -6.810696 8 C s 272 6.778614 10 C px
271 6.634119 10 C s 243 5.779184 9 C px
185 -5.122002 7 C px 68 -4.966642 3 C s
184 -4.757332 7 C s 128 -4.508152 5 C py
Vector 193 Occ=0.000000D+00 E= 1.392167D+00
MO Center= 3.1D-01, -1.4D-01, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.678275 8 C s 155 8.633859 6 C s
188 -8.103083 7 C s 43 7.929075 2 C s
184 6.966879 7 C s 159 -6.076562 6 C s
271 -5.896278 10 C s 70 5.382942 3 C py
97 -5.401848 4 O s 243 -5.261281 9 C px
Vector 194 Occ=0.000000D+00 E= 1.398960D+00
MO Center= 3.6D-01, 3.9D-01, 1.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.724367 5 C s 213 -8.902751 8 C s
68 -7.777972 3 C s 155 -6.122214 6 C s
157 5.582965 6 C py 188 -5.177492 7 C s
43 -4.191610 2 C s 218 -3.913394 8 C px
130 3.636671 5 C s 186 -3.613900 7 C py
Vector 195 Occ=0.000000D+00 E= 1.410641D+00
MO Center= 9.9D-01, 6.1D-01, -2.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.591352 3 C s 155 -8.757962 6 C s
128 -8.568727 5 C py 184 8.604822 7 C s
213 -8.215780 8 C s 242 7.878583 9 C s
185 -7.214554 7 C px 272 6.467637 10 C px
156 -6.255435 6 C px 215 5.938348 8 C py
Vector 196 Occ=0.000000D+00 E= 1.423104D+00
MO Center= -1.1D+00, -7.1D-01, 2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.203118 8 C s 155 10.045930 6 C s
184 -9.457437 7 C s 128 -5.923919 5 C py
126 -4.895510 5 C s 242 -4.636177 9 C s
246 4.542245 9 C s 186 4.214977 7 C py
157 -3.998047 6 C py 42 -3.434968 2 C pz
Vector 197 Occ=0.000000D+00 E= 1.434038D+00
MO Center= 4.9D-01, -2.0D-01, -2.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.418256 8 C s 242 -16.062136 9 C s
155 14.242613 6 C s 184 -13.594526 7 C s
271 10.575688 10 C s 126 -9.528220 5 C s
128 -8.032957 5 C py 214 -6.202464 8 C px
97 -5.770929 4 O s 157 -5.797085 6 C py
Vector 198 Occ=0.000000D+00 E= 1.439909D+00
MO Center= -1.8D-01, -3.8D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.600905 10 C s 128 11.698549 5 C py
126 -10.143965 5 C s 184 -9.768164 7 C s
242 -9.103644 9 C s 213 8.310566 8 C s
39 -6.541028 2 C s 156 5.858152 6 C px
244 -5.597015 9 C py 273 5.548269 10 C py
Vector 199 Occ=0.000000D+00 E= 1.465830D+00
MO Center= 2.0D-01, -1.1D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.946911 5 C s 155 -12.276249 6 C s
184 11.544120 7 C s 271 -7.954029 10 C s
242 7.140219 9 C s 157 6.118003 6 C py
68 -5.075714 3 C s 217 -3.916550 8 C s
246 3.520305 9 C s 214 3.311492 8 C px
Vector 200 Occ=0.000000D+00 E= 1.479492D+00
MO Center= -8.5D-01, -5.0D-01, 3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.986469 10 C s 126 -11.396995 5 C s
217 10.943668 8 C s 242 -10.000269 9 C s
43 -9.516608 2 C s 155 7.175897 6 C s
130 6.928031 5 C s 128 6.308910 5 C py
184 -6.256033 7 C s 273 5.659208 10 C py
Vector 201 Occ=0.000000D+00 E= 1.498995D+00
MO Center= -5.6D-01, -7.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.476530 5 C s 68 -11.891571 3 C s
155 -11.516133 6 C s 39 11.348561 2 C s
271 -9.411133 10 C s 184 5.599998 7 C s
273 -4.974128 10 C py 242 4.890836 9 C s
217 4.740018 8 C s 127 4.184451 5 C px
Vector 202 Occ=0.000000D+00 E= 1.511089D+00
MO Center= -3.7D-01, -5.6D-01, 4.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.731416 10 C s 126 -10.408914 5 C s
130 9.346671 5 C s 242 -8.267431 9 C s
213 8.199625 8 C s 155 7.735348 6 C s
188 -6.975907 7 C s 184 -6.778991 7 C s
72 6.096606 3 C s 68 5.953291 3 C s
Vector 203 Occ=0.000000D+00 E= 1.534140D+00
MO Center= 2.5D+00, 6.2D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.398210 8 C s 130 25.182577 5 C s
159 -17.126066 6 C s 275 -16.520244 10 C s
131 14.575942 5 C px 188 -14.430606 7 C s
213 -13.990442 8 C s 218 -12.771394 8 C px
242 11.466447 9 C s 246 -11.143853 9 C s
Vector 204 Occ=0.000000D+00 E= 1.536682D+00
MO Center= 4.3D-01, -5.4D-01, 4.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.236652 5 C s 271 -16.654571 10 C s
155 -16.467661 6 C s 242 16.549963 9 C s
213 -13.628080 8 C s 184 11.024186 7 C s
68 -8.609671 3 C s 39 7.073566 2 C s
130 -5.723308 5 C s 188 5.657261 7 C s
Vector 205 Occ=0.000000D+00 E= 1.545581D+00
MO Center= -1.0D-02, -2.2D-02, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.925437 2 C s 246 -14.244934 9 C s
131 10.888988 5 C px 155 10.450186 6 C s
184 -9.121037 7 C s 74 8.885103 3 C py
161 8.012990 6 C py 73 7.272958 3 C px
126 -7.155231 5 C s 248 -6.335227 9 C py
Vector 206 Occ=0.000000D+00 E= 1.565064D+00
MO Center= 3.5D-01, 6.8D-02, -3.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.219552 10 C s 155 15.133721 6 C s
188 13.545739 7 C s 128 -12.069690 5 C py
246 -10.812147 9 C s 184 -10.146140 7 C s
190 -9.742676 7 C py 132 -8.140065 5 C py
248 -8.033549 9 C py 277 7.468869 10 C py
Vector 207 Occ=0.000000D+00 E= 1.581662D+00
MO Center= 3.5D-01, 5.7D-02, 3.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.176779 2 C s 73 4.535370 3 C px
271 4.538110 10 C s 126 -4.470641 5 C s
74 3.409309 3 C py 68 3.375088 3 C s
276 3.117547 10 C px 130 -2.936126 5 C s
313 -2.728996 13 H s 131 2.665934 5 C px
Vector 208 Occ=0.000000D+00 E= 1.605586D+00
MO Center= 9.7D-02, 2.2D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.149388 2 C s 217 -6.381522 8 C s
126 -5.758700 5 C s 130 -4.861507 5 C s
155 4.417497 6 C s 68 4.364156 3 C s
184 -3.845233 7 C s 39 -3.621247 2 C s
73 3.522361 3 C px 74 3.528657 3 C py
Vector 209 Occ=0.000000D+00 E= 1.615332D+00
MO Center= -3.5D-01, 9.3D-02, -9.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.960011 2 C s 217 -8.709699 8 C s
126 -8.064603 5 C s 130 -7.452632 5 C s
68 6.917921 3 C s 39 -6.563527 2 C s
155 5.146705 6 C s 35 4.365894 2 C s
184 -4.290199 7 C s 157 -3.818224 6 C py
Vector 210 Occ=0.000000D+00 E= 1.655766D+00
MO Center= -1.0D+00, -2.2D-02, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.917426 2 C s 126 -10.130385 5 C s
155 5.092886 6 C s 184 -4.443229 7 C s
70 4.128409 3 C py 188 -3.695698 7 C s
69 3.596591 3 C px 127 3.301506 5 C px
130 3.047463 5 C s 68 2.932767 3 C s
Vector 211 Occ=0.000000D+00 E= 1.694466D+00
MO Center= 1.3D+00, 3.4D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.183081 5 C s 130 8.907478 5 C s
43 -7.461335 2 C s 213 -6.192456 8 C s
188 -5.912624 7 C s 68 -5.796120 3 C s
218 -5.486230 8 C px 72 5.232548 3 C s
242 5.153980 9 C s 271 -4.863234 10 C s
Vector 212 Occ=0.000000D+00 E= 1.731305D+00
MO Center= 1.0D+00, 2.3D-01, -9.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.341064 9 C s 39 3.924703 2 C s
188 -3.633710 7 C s 246 3.378893 9 C s
271 -3.232852 10 C s 155 -3.202371 6 C s
219 3.169098 8 C py 273 -3.054078 10 C py
126 3.007503 5 C s 247 2.830432 9 C px
Vector 213 Occ=0.000000D+00 E= 1.770163D+00
MO Center= 2.6D-01, -2.9D-01, -2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.965955 10 C s 39 8.557563 2 C s
127 5.277099 5 C px 242 4.785182 9 C s
128 -3.596866 5 C py 70 3.365507 3 C py
126 3.367273 5 C s 273 -2.955951 10 C py
35 -2.867763 2 C s 188 2.690941 7 C s
Vector 214 Occ=0.000000D+00 E= 1.830533D+00
MO Center= -1.2D+00, 1.2D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.449494 10 C s 242 -3.028756 9 C s
10 2.316985 1 O s 57 2.320594 2 C dyz
43 -2.277388 2 C s 142 2.243243 5 C dxz
243 2.128455 9 C px 272 2.125647 10 C px
84 2.059741 3 C dxz 130 1.973033 5 C s
Vector 215 Occ=0.000000D+00 E= 1.853971D+00
MO Center= -6.8D-01, -4.5D-01, -2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.378100 2 C s 199 3.161820 7 C dxy
228 -3.013848 8 C dxy 185 2.956201 7 C px
83 -2.848930 3 C dxy 215 -2.774952 8 C py
141 -2.342567 5 C dxy 39 -2.088475 2 C s
156 2.034132 6 C px 127 -2.005689 5 C px
Vector 216 Occ=0.000000D+00 E= 1.881690D+00
MO Center= -2.7D-01, 1.4D-01, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.276922 3 C px 39 5.189702 2 C s
126 -4.576070 5 C s 246 -3.990327 9 C s
128 3.871459 5 C py 127 3.728518 5 C px
82 2.818992 3 C dxx 272 -2.640976 10 C px
215 -2.565811 8 C py 141 -2.532065 5 C dxy
Vector 217 Occ=0.000000D+00 E= 1.921702D+00
MO Center= -4.6D-01, 2.1D-01, 8.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.660742 6 C s 184 -6.195560 7 C s
43 -5.874657 2 C s 39 -5.254078 2 C s
170 4.934868 6 C dxy 199 3.610579 7 C dxy
74 -3.267053 3 C py 156 3.114178 6 C px
128 -3.030454 5 C py 185 2.931745 7 C px
Vector 218 Occ=0.000000D+00 E= 1.981454D+00
MO Center= 2.2D+00, 6.7D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.692912 8 C s 213 5.501202 8 C s
228 -3.792595 8 C dxy 242 -3.435060 9 C s
257 -3.401116 9 C dxy 275 -3.178165 10 C s
244 -2.875059 9 C py 155 -2.711290 6 C s
230 2.417210 8 C dyy 72 -2.380823 3 C s
Vector 219 Occ=0.000000D+00 E= 1.993987D+00
MO Center= 1.1D+00, -1.4D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.480191 9 C s 127 4.080864 5 C px
286 4.060978 10 C dxy 271 -3.946457 10 C s
257 3.326233 9 C dxy 43 3.044706 2 C s
215 2.998471 8 C py 228 2.800942 8 C dxy
68 2.546705 3 C s 69 2.422750 3 C px
Vector 220 Occ=0.000000D+00 E= 2.006047D+00
MO Center= 4.6D-02, 6.1D-01, -5.8D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.102396 7 C s 213 -5.866577 8 C s
155 -5.280130 6 C s 198 3.703532 7 C dxx
230 -3.636300 8 C dyy 39 -3.525995 2 C s
68 3.173257 3 C s 242 3.136430 9 C s
214 2.927270 8 C px 156 -2.902781 6 C px
Vector 221 Occ=0.000000D+00 E= 2.033156D+00
MO Center= -3.5D-01, -1.5D-01, 1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.430178 9 C s 271 -8.280316 10 C s
184 7.485368 7 C s 213 -7.437580 8 C s
126 7.149287 5 C s 155 -5.899405 6 C s
257 5.201671 9 C dxy 39 4.717886 2 C s
127 3.926296 5 C px 286 3.913339 10 C dxy
Vector 222 Occ=0.000000D+00 E= 2.086600D+00
MO Center= -2.7D-01, -2.8D-01, 9.6D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.918362 9 C s 213 -6.588961 8 C s
184 6.418590 7 C s 39 -5.760161 2 C s
267 -5.458926 10 C s 151 -5.408133 6 C s
68 5.076277 3 C s 143 4.756813 5 C dyy
140 4.711195 5 C dxx 271 -4.651266 10 C s
Vector 223 Occ=0.000000D+00 E= 2.112135D+00
MO Center= -1.1D+00, -1.7D-02, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -3.985085 6 C dxx 140 3.885946 5 C dxx
267 -3.828208 10 C s 68 3.669389 3 C s
127 3.431687 5 C px 180 3.369413 7 C s
155 -3.317175 6 C s 143 3.147080 5 C dyy
122 3.126757 5 C s 151 -2.991808 6 C s
Vector 224 Occ=0.000000D+00 E= 2.194501D+00
MO Center= -1.2D+00, -7.5D-01, 8.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -5.635323 6 C dxy 155 -5.397300 6 C s
10 5.338464 1 O s 126 4.963709 5 C s
143 4.764859 5 C dyy 184 4.436272 7 C s
285 -3.856673 10 C dxx 127 3.401155 5 C px
238 3.338341 9 C s 322 -3.083630 14 H s
Vector 225 Occ=0.000000D+00 E= 2.196617D+00
MO Center= -9.5D-01, -4.7D-01, 6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -5.884291 6 C dxy 43 5.757310 2 C s
141 -5.540868 5 C dxy 362 -4.363010 18 H s
322 -3.767082 14 H s 286 3.632458 10 C dxy
271 -3.572175 10 C s 155 -3.503980 6 C s
257 3.390082 9 C dxy 288 3.392887 10 C dyy
Vector 226 Occ=0.000000D+00 E= 2.234831D+00
MO Center= -1.4D+00, -6.6D-01, 5.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -5.850371 6 C dxy 43 5.332064 2 C s
322 -4.885309 14 H s 140 -4.239408 5 C dxx
217 -3.570001 8 C s 126 3.439772 5 C s
288 3.446913 10 C dyy 271 -3.311724 10 C s
362 -3.224651 18 H s 74 2.999705 3 C py
Vector 227 Occ=0.000000D+00 E= 2.285793D+00
MO Center= 4.0D-01, 3.0D-01, -5.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 9.306466 7 C dyy 332 -9.128723 15 H s
184 -7.856416 7 C s 180 6.784111 7 C s
322 6.591870 14 H s 170 5.907153 6 C dxy
227 -5.548796 8 C dxx 155 5.478066 6 C s
342 5.051773 16 H s 199 5.016410 7 C dxy
Vector 228 Occ=0.000000D+00 E= 2.297460D+00
MO Center= 7.7D-01, -2.0D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.923825 9 C dxy 352 12.510284 17 H s
227 12.442419 8 C dxx 342 -12.180733 16 H s
213 -11.382285 8 C s 242 10.751032 9 C s
238 -8.292645 9 C s 201 -8.180968 7 C dyy
362 -8.102965 18 H s 209 8.053334 8 C s
Vector 229 Occ=0.000000D+00 E= 2.332013D+00
MO Center= -1.2D+00, -6.5D-01, 6.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.517080 8 C s 257 -8.795567 9 C dxy
227 -8.118467 8 C dxx 342 8.138697 16 H s
242 -8.065004 9 C s 271 7.634326 10 C s
332 -7.567792 15 H s 201 7.520234 7 C dyy
184 -7.353797 7 C s 352 -7.269963 17 H s
Vector 230 Occ=0.000000D+00 E= 2.403120D+00
MO Center= -1.8D+00, -9.7D-01, 6.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.259124 1 O s 292 -6.436838 11 H s
257 -4.757656 9 C dxy 271 4.741971 10 C s
83 -4.344300 3 C dxy 288 -4.119746 10 C dyy
352 -4.072668 17 H s 362 3.993143 18 H s
12 3.363825 1 O py 151 3.276034 6 C s
Vector 231 Occ=0.000000D+00 E= 2.587657D+00
MO Center= -1.8D+00, 5.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.352754 4 O s 70 -6.100591 3 C py
271 5.379687 10 C s 68 -4.309140 3 C s
128 4.275213 5 C py 98 4.179205 4 O px
101 4.083835 4 O s 69 3.708362 3 C px
99 -3.482438 4 O py 39 -3.326793 2 C s
Vector 232 Occ=0.000000D+00 E= 2.598749D+00
MO Center= -1.2D+00, 1.3D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.041806 2 C s 74 6.590816 3 C py
170 -5.650863 6 C dxy 141 -5.445262 5 C dxy
155 -4.434783 6 C s 332 4.327295 15 H s
73 4.261361 3 C px 322 -4.272348 14 H s
130 -4.221463 5 C s 82 3.777616 3 C dxx
Vector 233 Occ=0.000000D+00 E= 2.627280D+00
MO Center= 1.3D+00, 4.7D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.897013 2 C s 74 2.431998 3 C py
217 -1.973742 8 C s 73 1.773891 3 C px
246 -1.554425 9 C s 97 -1.517289 4 O s
141 -1.475654 5 C dxy 161 1.229992 6 C py
170 -1.219483 6 C dxy 82 1.160030 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.655929D+00
MO Center= -1.8D+00, -1.2D+00, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.099314 8 C s 72 -3.967243 3 C s
276 -3.873387 10 C px 246 3.732209 9 C s
74 -3.527242 3 C py 73 -3.456795 3 C px
43 -3.355859 2 C s 160 -3.250869 6 C px
161 -2.504788 6 C py 68 2.378138 3 C s
Vector 235 Occ=0.000000D+00 E= 2.737030D+00
MO Center= -3.7D-01, -3.5D-01, 7.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.602620 12 H s 39 -2.343451 2 C s
141 2.176817 5 C dxy 83 1.917705 3 C dxy
97 1.867470 4 O s 170 1.724220 6 C dxy
70 -1.710763 3 C py 332 -1.672927 15 H s
151 -1.516309 6 C s 292 -1.497765 11 H s
Vector 236 Occ=0.000000D+00 E= 2.783062D+00
MO Center= 2.1D+00, 6.6D-01, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.201401 9 C pz 183 1.178047 7 C pz
237 0.888985 9 C pz 179 -0.872840 7 C pz
43 0.783811 2 C s 231 -0.734062 8 C dyz
287 0.439925 10 C dxz 155 -0.437450 6 C s
213 -0.417567 8 C s 184 0.399639 7 C s
Vector 237 Occ=0.000000D+00 E= 2.790658D+00
MO Center= 2.1D+00, 6.6D-01, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.357102 8 C pz 208 -0.996533 8 C pz
43 -0.899198 2 C s 154 -0.716975 6 C pz
130 0.674595 5 C s 270 -0.661202 10 C pz
72 0.543147 3 C s 304 -0.541316 12 H s
150 0.526279 6 C pz 200 -0.513960 7 C dxz
Vector 238 Occ=0.000000D+00 E= 2.809448D+00
MO Center= 2.4D+00, 7.2D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.083424 2 C s 246 -4.797255 9 C s
127 4.569380 5 C px 352 -4.233556 17 H s
68 4.211787 3 C s 217 -4.099400 8 C s
126 -3.951191 5 C s 332 -3.784049 15 H s
131 3.720345 5 C px 69 2.868811 3 C px
Vector 239 Occ=0.000000D+00 E= 2.843887D+00
MO Center= 6.7D-01, 3.1D-01, -5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.486412 2 C s 130 -1.428536 5 C s
302 1.389305 12 H s 68 1.338505 3 C s
154 -1.163426 6 C pz 270 1.055973 10 C pz
72 -1.045738 3 C s 10 0.856791 1 O s
144 0.843157 5 C dyz 39 -0.830530 2 C s
Vector 240 Occ=0.000000D+00 E= 2.879672D+00
MO Center= -3.7D-01, -3.8D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.780580 2 C s 188 3.435238 7 C s
130 -2.842423 5 C s 72 -2.241506 3 C s
126 2.115621 5 C s 332 1.932762 15 H s
39 1.914631 2 C s 362 -1.740303 18 H s
352 -1.686402 17 H s 302 -1.668066 12 H s
Vector 241 Occ=0.000000D+00 E= 2.898802D+00
MO Center= 9.5D-01, 1.6D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.974771 9 C s 322 -2.924090 14 H s
362 2.874757 18 H s 332 -2.258562 15 H s
352 2.169038 17 H s 188 -2.007968 7 C s
128 -1.723351 5 C py 219 1.611057 8 C py
302 -1.563885 12 H s 156 -1.489434 6 C px
Vector 242 Occ=0.000000D+00 E= 2.912481D+00
MO Center= -3.2D-01, -6.6D-03, 6.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.495107 2 C s 67 1.391360 3 C pz
43 1.349377 2 C s 332 -1.167630 15 H s
362 1.122978 18 H s 302 -1.100178 12 H s
312 -0.990162 13 H s 63 -0.916111 3 C pz
213 0.913181 8 C s 217 -0.915275 8 C s
Vector 243 Occ=0.000000D+00 E= 2.956207D+00
MO Center= -7.8D-01, -1.0D+00, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.278422 2 C s 130 -4.440789 5 C s
271 -4.403810 10 C s 312 4.181390 13 H s
97 -3.906763 4 O s 242 3.304220 9 C s
72 -3.189514 3 C s 39 -2.986899 2 C s
155 -2.970229 6 C s 302 2.543335 12 H s
Vector 244 Occ=0.000000D+00 E= 2.988110D+00
MO Center= 1.2D+00, 6.1D-01, -9.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 5.125175 16 H s 213 4.705985 8 C s
214 -4.184258 8 C px 242 -2.817372 9 C s
127 2.705250 5 C px 227 -2.658758 8 C dxx
209 -2.477106 8 C s 130 2.403492 5 C s
217 2.367166 8 C s 155 -2.308072 6 C s
Vector 245 Occ=0.000000D+00 E= 3.036688D+00
MO Center= 1.5D+00, 2.7D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.441443 10 C s 127 -2.600509 5 C px
131 -2.547351 5 C px 273 2.404060 10 C py
246 2.336875 9 C s 43 -2.132442 2 C s
39 -1.973199 2 C s 70 -1.963200 3 C py
130 -1.943145 5 C s 159 1.891600 6 C s
Vector 246 Occ=0.000000D+00 E= 3.055424D+00
MO Center= 1.2D+00, 5.3D-01, -9.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.377941 2 C s 217 -1.487853 8 C s
155 1.342756 6 C s 73 1.169245 3 C px
184 -1.109121 7 C s 276 1.047503 10 C px
74 0.947732 3 C py 68 -0.825812 3 C s
246 -0.768659 9 C s 156 0.752919 6 C px
Vector 247 Occ=0.000000D+00 E= 3.060139D+00
MO Center= 9.8D-01, 2.6D-01, -6.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.967129 6 C s 184 -4.886604 7 C s
322 3.705164 14 H s 242 3.441258 9 C s
97 3.409124 4 O s 156 3.153881 6 C px
186 3.072526 7 C py 157 -2.995967 6 C py
352 2.945897 17 H s 332 -2.836357 15 H s
Vector 248 Occ=0.000000D+00 E= 3.074263D+00
MO Center= 4.9D-01, 9.2D-02, -2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.787275 10 C s 242 -4.129448 9 C s
362 3.969781 18 H s 273 3.776145 10 C py
184 3.190696 7 C s 332 2.961613 15 H s
267 -2.562294 10 C s 186 -2.441871 7 C py
127 -2.264968 5 C px 322 -2.130576 14 H s
Vector 249 Occ=0.000000D+00 E= 3.099626D+00
MO Center= 4.9D-01, 1.1D-01, 2.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.982422 2 C s 127 2.507610 5 C px
43 2.433519 2 C s 97 2.179461 4 O s
217 2.149112 8 C s 101 -2.034623 4 O s
68 2.017834 3 C s 246 -1.980777 9 C s
74 1.837177 3 C py 126 1.810307 5 C s
Vector 250 Occ=0.000000D+00 E= 3.126985D+00
MO Center= 1.5D+00, 4.7D-01, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.777781 2 C s 212 0.880326 8 C pz
125 -0.865487 5 C pz 241 -0.835406 9 C pz
183 -0.822647 7 C pz 270 0.822271 10 C pz
154 0.797294 6 C pz 202 0.786469 7 C dyz
142 -0.756157 5 C dxz 14 -0.736486 1 O s
Vector 251 Occ=0.000000D+00 E= 3.158092D+00
MO Center= -1.6D+00, -1.1D+00, 3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.245323 2 C s 10 5.542345 1 O s
14 -4.839959 1 O s 130 -3.375269 5 C s
271 3.133251 10 C s 242 -3.002613 9 C s
184 -2.875876 7 C s 155 2.571331 6 C s
74 2.423967 3 C py 213 2.308468 8 C s
Vector 252 Occ=0.000000D+00 E= 3.182360D+00
MO Center= 1.0D+00, 2.1D-01, -7.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.126778 7 C s 242 2.722271 9 C s
155 -2.700331 6 C s 217 -2.603378 8 C s
10 2.353421 1 O s 43 2.162675 2 C s
271 -1.964078 10 C s 97 1.915891 4 O s
214 1.843063 8 C px 127 1.809392 5 C px
Vector 253 Occ=0.000000D+00 E= 3.201384D+00
MO Center= -1.0D+00, -1.2D-01, 2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.035381 4 O s 312 2.541193 13 H s
101 -2.436800 4 O s 271 2.447636 10 C s
43 2.378300 2 C s 74 2.126673 3 C py
39 -1.983259 2 C s 114 -1.964734 4 O dyy
116 -1.966421 4 O dzz 111 -1.687858 4 O dxx
Vector 254 Occ=0.000000D+00 E= 3.226928D+00
MO Center= -1.0D+00, -3.2D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.693076 4 O s 213 -3.434607 8 C s
72 2.886066 3 C s 10 -2.632647 1 O s
155 -2.509005 6 C s 101 -2.090252 4 O s
352 2.086181 17 H s 288 2.021691 10 C dyy
184 1.921882 7 C s 130 1.898991 5 C s
Vector 255 Occ=0.000000D+00 E= 3.251677D+00
MO Center= 8.9D-01, 4.1D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.287665 7 C s 126 -2.980331 5 C s
213 2.397112 8 C s 271 2.368148 10 C s
72 -2.321500 3 C s 130 -2.300842 5 C s
273 2.094372 10 C py 246 2.020374 9 C s
244 -1.883354 9 C py 332 -1.524977 15 H s
Vector 256 Occ=0.000000D+00 E= 3.277629D+00
MO Center= 1.4D+00, 5.0D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.276750 8 C s 242 -3.964013 9 C s
184 -2.667939 7 C s 271 2.555824 10 C s
275 -1.917043 10 C s 342 1.653281 16 H s
214 -1.557937 8 C px 159 -1.491307 6 C s
248 -1.481801 9 C py 126 -1.443409 5 C s
Vector 257 Occ=0.000000D+00 E= 3.281286D+00
MO Center= 1.3D+00, 5.5D-01, -9.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.520234 8 C s 242 -3.820595 9 C s
184 -3.370981 7 C s 39 2.367553 2 C s
130 2.076208 5 C s 275 -1.978262 10 C s
10 -1.924604 1 O s 271 1.928301 10 C s
131 1.723026 5 C px 159 -1.680283 6 C s
Vector 258 Occ=0.000000D+00 E= 3.298461D+00
MO Center= 1.5D+00, 1.1D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.218908 8 C s 184 -1.720413 7 C s
97 -1.454121 4 O s 242 -1.333216 9 C s
39 1.260247 2 C s 43 -1.161357 2 C s
10 -1.144289 1 O s 130 1.053203 5 C s
126 0.998108 5 C s 229 0.839456 8 C dxz
Vector 259 Occ=0.000000D+00 E= 3.320715D+00
MO Center= 9.6D-01, 3.0D-01, -6.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.563106 9 C s 126 -3.541787 5 C s
155 -2.366439 6 C s 271 2.048771 10 C s
97 -2.003872 4 O s 184 -1.980470 7 C s
213 1.979081 8 C s 215 1.924289 8 C py
185 -1.782410 7 C px 83 -1.736919 3 C dxy
Vector 260 Occ=0.000000D+00 E= 3.324876D+00
MO Center= 5.4D-01, 2.7D-01, -1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -2.472665 10 C s 184 2.334347 7 C s
155 1.977931 6 C s 246 1.890909 9 C s
97 1.826158 4 O s 242 -1.708398 9 C s
126 1.587270 5 C s 215 -1.240355 8 C py
70 -1.222912 3 C py 131 -1.209391 5 C px
Vector 261 Occ=0.000000D+00 E= 3.354474D+00
MO Center= 4.8D-01, 9.3D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.782389 1 O s 217 1.185785 8 C s
39 -1.162120 2 C s 246 1.053478 9 C s
78 1.000668 3 C dxz 188 -0.877125 7 C s
14 -0.820098 1 O s 218 -0.772886 8 C px
190 0.719980 7 C py 194 -0.718652 7 C dxz
Vector 262 Occ=0.000000D+00 E= 3.365580D+00
MO Center= 1.6D+00, 4.9D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.113855 10 C s 188 2.545881 7 C s
128 2.030824 5 C py 130 -1.846160 5 C s
155 -1.816729 6 C s 184 -1.784386 7 C s
277 1.657598 10 C py 39 -1.447657 2 C s
273 1.395953 10 C py 364 1.318897 18 H s
Vector 263 Occ=0.000000D+00 E= 3.377628D+00
MO Center= 1.2D+00, 3.9D-01, -8.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.080704 10 C s 155 5.770732 6 C s
43 -4.540284 2 C s 128 -4.257934 5 C py
273 -3.626250 10 C py 10 -3.571999 1 O s
217 3.320550 8 C s 190 3.247958 7 C py
97 -3.128174 4 O s 186 3.136818 7 C py
Vector 264 Occ=0.000000D+00 E= 3.384411D+00
MO Center= 9.5D-01, 2.0D-01, -5.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.908622 10 C s 126 4.576674 5 C s
43 -2.982892 2 C s 39 -2.683009 2 C s
243 2.650459 9 C px 157 2.541470 6 C py
131 -2.484795 5 C px 213 -2.492405 8 C s
184 -2.360457 7 C s 342 2.366965 16 H s
Vector 265 Occ=0.000000D+00 E= 3.400923D+00
MO Center= 1.5D+00, 3.5D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.083687 5 C s 217 5.303259 8 C s
155 -4.146231 6 C s 127 3.894022 5 C px
271 -3.800986 10 C s 218 -3.655128 8 C px
126 3.303045 5 C s 273 -3.198799 10 C py
188 -3.095596 7 C s 131 3.076881 5 C px
Vector 266 Occ=0.000000D+00 E= 3.420403D+00
MO Center= 3.5D-02, 1.7D-02, 2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.216288 8 C s 39 2.766879 2 C s
43 -2.606138 2 C s 10 -2.473453 1 O s
126 -2.375214 5 C s 130 2.371671 5 C s
244 -2.073188 9 C py 217 1.911826 8 C s
155 -1.845642 6 C s 170 1.719121 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.435779D+00
MO Center= -6.0D-01, -3.7D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.116677 9 C s 10 3.834834 1 O s
70 -2.828934 3 C py 39 -2.679884 2 C s
128 2.511778 5 C py 213 -2.209001 8 C s
72 -1.959679 3 C s 97 1.812022 4 O s
155 -1.763625 6 C s 342 -1.717810 16 H s
Vector 268 Occ=0.000000D+00 E= 3.453801D+00
MO Center= -2.6D-01, -4.6D-01, 9.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.816653 2 C s 217 -4.709694 8 C s
39 4.529312 2 C s 68 -4.243950 3 C s
213 -4.050579 8 C s 130 -2.707496 5 C s
276 2.629104 10 C px 126 2.381017 5 C s
70 2.261435 3 C py 244 2.258428 9 C py
Vector 269 Occ=0.000000D+00 E= 3.466047D+00
MO Center= -1.0D-01, -3.5D-01, 6.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.619861 8 C s 68 3.193990 3 C s
155 -2.952760 6 C s 39 -2.802017 2 C s
126 -2.499371 5 C s 43 -2.462634 2 C s
130 2.313774 5 C s 10 -2.265233 1 O s
70 -2.254129 3 C py 128 2.230171 5 C py
Vector 270 Occ=0.000000D+00 E= 3.484352D+00
MO Center= 1.0D+00, 8.0D-02, -7.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.852335 7 C s 213 -5.175030 8 C s
68 -3.648707 3 C s 155 -3.520620 6 C s
186 -3.305974 7 C py 332 2.996094 15 H s
352 2.926131 17 H s 322 -2.827041 14 H s
342 -2.672169 16 H s 180 -2.604296 7 C s
Vector 271 Occ=0.000000D+00 E= 3.495683D+00
MO Center= 1.2D+00, 1.2D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.120777 5 C s 271 -5.950346 10 C s
72 4.893818 3 C s 246 -4.684415 9 C s
127 4.633103 5 C px 217 4.636238 8 C s
242 4.201120 9 C s 188 -3.740435 7 C s
213 -3.553427 8 C s 257 3.360309 9 C dxy
Vector 272 Occ=0.000000D+00 E= 3.527366D+00
MO Center= 4.4D-01, -1.3D-02, -5.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.900157 3 C s 126 -4.547057 5 C s
271 4.363380 10 C s 184 -3.303641 7 C s
213 3.252820 8 C s 242 -2.940236 9 C s
39 -2.598824 2 C s 352 -2.563871 17 H s
128 2.239909 5 C py 342 2.107350 16 H s
Vector 273 Occ=0.000000D+00 E= 3.538454D+00
MO Center= 7.0D-01, 7.8D-02, -2.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.870660 10 C s 126 -4.537880 5 C s
128 4.264723 5 C py 242 -3.430974 9 C s
184 -3.209943 7 C s 213 2.959881 8 C s
352 -2.836632 17 H s 68 2.719447 3 C s
97 2.724993 4 O s 188 -2.531082 7 C s
Vector 274 Occ=0.000000D+00 E= 3.541364D+00
MO Center= 1.6D+00, 3.9D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.914627 7 C dyz 246 -0.868967 9 C s
196 -0.839444 7 C dyz 281 0.821444 10 C dxz
68 -0.796577 3 C s 131 0.726752 5 C px
287 -0.726080 10 C dxz 225 -0.716885 8 C dyz
213 0.649776 8 C s 257 0.641930 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.563090D+00
MO Center= 8.7D-01, -6.8D-02, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.447031 8 C s 155 2.082775 6 C s
312 -1.881448 13 H s 246 -1.598677 9 C s
38 1.560397 2 C pz 43 1.487622 2 C s
128 -1.381808 5 C py 184 -1.347894 7 C s
161 1.248663 6 C py 242 -1.245345 9 C s
Vector 276 Occ=0.000000D+00 E= 3.573427D+00
MO Center= 4.1D-01, 1.9D-01, 2.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.629868 9 C s 271 -4.625778 10 C s
213 -3.008141 8 C s 332 2.973827 15 H s
72 -2.824352 3 C s 131 -2.790102 5 C px
188 2.736752 7 C s 97 -2.638947 4 O s
130 -2.473957 5 C s 10 -2.364723 1 O s
Vector 277 Occ=0.000000D+00 E= 3.585862D+00
MO Center= 6.2D-01, 2.5D-01, 1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.179880 6 C s 126 -3.972685 5 C s
128 -3.238039 5 C py 170 3.253273 6 C dxy
130 -2.920724 5 C s 342 2.751864 16 H s
362 2.647992 18 H s 227 -2.605869 8 C dxx
246 2.485331 9 C s 72 -2.309627 3 C s
Vector 278 Occ=0.000000D+00 E= 3.595026D+00
MO Center= 3.4D-01, -1.7D-01, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.191729 6 C s 213 3.169709 8 C s
126 -2.977576 5 C s 184 -2.843312 7 C s
43 2.571001 2 C s 128 -2.580008 5 C py
242 -2.579902 9 C s 39 2.365157 2 C s
312 -2.257574 13 H s 70 2.098597 3 C py
Vector 279 Occ=0.000000D+00 E= 3.607644D+00
MO Center= 3.8D-01, -2.1D-01, 5.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.206012 6 C s 128 5.142665 5 C py
184 4.248367 7 C s 97 3.944728 4 O s
271 3.719059 10 C s 213 -3.347968 8 C s
70 -2.959735 3 C py 69 2.717522 3 C px
72 2.328473 3 C s 83 -2.203630 3 C dxy
Vector 280 Occ=0.000000D+00 E= 3.614477D+00
MO Center= -2.8D-01, -2.4D-01, 6.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.346907 6 C s 128 -4.530414 5 C py
126 -4.107374 5 C s 43 3.412986 2 C s
39 3.324899 2 C s 74 2.757939 3 C py
70 2.552501 3 C py 170 2.414444 6 C dxy
271 -2.371884 10 C s 217 -2.357332 8 C s
Vector 281 Occ=0.000000D+00 E= 3.633505D+00
MO Center= 1.9D-01, -7.9D-02, 4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.951634 9 C s 213 2.908753 8 C s
302 -2.607002 12 H s 184 -2.275062 7 C s
155 1.869392 6 C s 40 1.724719 2 C px
272 1.595530 10 C px 43 -1.521145 2 C s
10 1.488530 1 O s 217 1.468218 8 C s
Vector 282 Occ=0.000000D+00 E= 3.651329D+00
MO Center= -4.7D-01, -4.4D-01, 6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.232703 10 C s 126 -5.496988 5 C s
155 5.288937 6 C s 242 -4.224871 9 C s
342 3.556793 16 H s 332 -3.291143 15 H s
127 -3.080881 5 C px 227 -2.961987 8 C dxx
201 2.791244 7 C dyy 157 -2.520150 6 C py
Vector 283 Occ=0.000000D+00 E= 3.688802D+00
MO Center= 1.2D+00, 4.1D-01, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.119819 8 C s 242 -4.184532 9 C s
217 -3.935574 8 C s 130 -3.479175 5 C s
184 -2.567346 7 C s 271 2.436999 10 C s
39 -2.406270 2 C s 43 2.376537 2 C s
141 -2.331992 5 C dxy 169 -2.338481 6 C dxx
Vector 284 Occ=0.000000D+00 E= 3.711010D+00
MO Center= 1.9D-02, -2.7D-01, 6.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.867355 8 C s 155 5.746414 6 C s
242 -5.765314 9 C s 184 -5.106774 7 C s
271 4.361496 10 C s 126 -4.189712 5 C s
217 -2.941737 8 C s 157 -2.506851 6 C py
186 2.437120 7 C py 97 -2.312059 4 O s
Vector 285 Occ=0.000000D+00 E= 3.720308D+00
MO Center= -3.0D-01, -5.0D-01, 8.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.543870 2 C s 217 -2.958048 8 C s
74 2.292923 3 C py 130 -1.815915 5 C s
126 -1.659615 5 C s 246 -1.598390 9 C s
131 1.569080 5 C px 73 1.524225 3 C px
54 -1.430488 2 C dxy 272 -1.437535 10 C px
Vector 286 Occ=0.000000D+00 E= 3.732373D+00
MO Center= 5.2D-01, 3.9D-01, -3.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.782163 3 C s 43 6.549760 2 C s
127 5.847596 5 C px 69 4.348723 3 C px
199 -4.093656 7 C dxy 159 -3.545207 6 C s
74 3.216237 3 C py 126 -3.126585 5 C s
228 2.865401 8 C dxy 155 -2.674188 6 C s
Vector 287 Occ=0.000000D+00 E= 3.743345D+00
MO Center= 5.0D-01, -2.5D-02, -6.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.345464 6 C s 126 -5.505409 5 C s
184 -5.233608 7 C s 213 5.036169 8 C s
242 -3.587801 9 C s 257 3.452788 9 C dxy
271 3.196738 10 C s 273 3.080506 10 C py
188 2.741433 7 C s 217 -2.661204 8 C s
Vector 288 Occ=0.000000D+00 E= 3.755483D+00
MO Center= 8.2D-01, 1.6D-01, -3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.025739 6 C s 126 5.731322 5 C s
213 -4.901853 8 C s 242 4.875274 9 C s
184 4.731348 7 C s 43 -3.769442 2 C s
271 -3.172320 10 C s 257 -2.982822 9 C dxy
217 2.821257 8 C s 74 -2.695236 3 C py
Vector 289 Occ=0.000000D+00 E= 3.773653D+00
MO Center= 9.6D-01, -5.2D-02, -9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.940204 7 C s 246 -6.873213 9 C s
126 -5.632149 5 C s 219 -5.375691 8 C py
68 4.576959 3 C s 271 4.263845 10 C s
275 -4.139773 10 C s 128 3.628183 5 C py
248 -3.610904 9 C py 257 3.542507 9 C dxy
Vector 290 Occ=0.000000D+00 E= 3.833133D+00
MO Center= 6.7D-02, 5.1D-02, 3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.568563 7 C s 242 9.882368 9 C s
155 -9.536642 6 C s 213 -9.551027 8 C s
271 -9.381537 10 C s 217 -8.908770 8 C s
126 6.926312 5 C s 68 6.273406 3 C s
156 -4.426889 6 C px 214 4.423863 8 C px
Vector 291 Occ=0.000000D+00 E= 3.847314D+00
MO Center= -1.8D+00, -4.3D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.081076 5 C s 242 8.914940 9 C s
271 -8.778076 10 C s 184 8.636811 7 C s
155 -8.515353 6 C s 213 -8.227319 8 C s
257 -4.638418 9 C dxy 127 4.066433 5 C px
186 -4.067313 7 C py 214 3.897251 8 C px
Vector 292 Occ=0.000000D+00 E= 3.863990D+00
MO Center= -4.6D-01, -1.9D-01, 4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.532803 5 C s 271 -12.310008 10 C s
155 -10.367205 6 C s 213 -9.933818 8 C s
184 9.738651 7 C s 242 9.656224 9 C s
127 8.063589 5 C px 273 -6.285304 10 C py
257 -5.567706 9 C dxy 214 4.475564 8 C px
Vector 293 Occ=0.000000D+00 E= 3.925925D+00
MO Center= -3.6D-01, -8.8D-01, 6.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.095506 10 C s 242 -4.661682 9 C s
126 -4.636679 5 C s 141 -3.595114 5 C dxy
43 3.260421 2 C s 267 -3.189288 10 C s
184 -3.155912 7 C s 83 -3.135739 3 C dxy
213 3.122204 8 C s 170 -2.825585 6 C dxy
Vector 294 Occ=0.000000D+00 E= 3.932801D+00
MO Center= 2.6D+00, 9.3D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.276469 10 C s 126 -1.446575 5 C s
242 -1.207994 9 C s 127 -1.008505 5 C px
213 0.890386 8 C s 184 -0.822926 7 C s
83 -0.812995 3 C dxy 273 0.802643 10 C py
70 -0.768261 3 C py 347 -0.726819 16 H pz
Vector 295 Occ=0.000000D+00 E= 3.957820D+00
MO Center= 6.5D-01, -1.4D-01, -1.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.894070 5 C dxy 286 -2.612774 10 C dxy
169 1.976244 6 C dxx 157 1.876372 6 C py
228 1.799900 8 C dxy 272 -1.748270 10 C px
128 1.685492 5 C py 185 1.641827 7 C px
243 -1.592704 9 C px 43 -1.550584 2 C s
Vector 296 Occ=0.000000D+00 E= 3.968098D+00
MO Center= 2.0D+00, 8.9D-01, -1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.824246 2 C s 128 -1.560801 5 C py
271 -1.421100 10 C s 39 1.362814 2 C s
272 1.017500 10 C px 286 0.983530 10 C dxy
126 0.957465 5 C s 362 -0.958703 18 H s
188 0.849440 7 C s 83 0.800029 3 C dxy
Vector 297 Occ=0.000000D+00 E= 3.982165D+00
MO Center= 5.4D-01, -1.8D-01, -6.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.608543 5 C s 128 2.405188 5 C py
246 2.152597 9 C s 68 -2.107438 3 C s
141 2.030262 5 C dxy 126 1.876372 5 C s
72 -1.816797 3 C s 272 -1.781102 10 C px
155 -1.699261 6 C s 131 -1.667326 5 C px
Vector 298 Occ=0.000000D+00 E= 3.987911D+00
MO Center= 1.1D+00, 1.8D-01, -8.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.043156 5 C s 68 2.767975 3 C s
130 2.570901 5 C s 271 2.212683 10 C s
352 -1.702689 17 H s 72 1.660962 3 C s
141 -1.646078 5 C dxy 288 -1.625311 10 C dyy
242 -1.526545 9 C s 39 -1.488786 2 C s
Vector 299 Occ=0.000000D+00 E= 3.997043D+00
MO Center= 7.5D-01, -4.5D-01, -7.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.449410 10 C s 126 -3.359169 5 C s
39 -2.902747 2 C s 43 -2.544191 2 C s
362 2.507360 18 H s 288 -2.453318 10 C dyy
83 -2.320577 3 C dxy 68 2.163908 3 C s
267 -2.157893 10 C s 128 2.116276 5 C py
Vector 300 Occ=0.000000D+00 E= 4.014404D+00
MO Center= 1.5D+00, 1.1D+00, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.760569 10 C s 362 1.570399 18 H s
155 -1.478090 6 C s 288 -1.455581 10 C dyy
128 1.325177 5 C py 184 1.204298 7 C s
267 -1.193377 10 C s 83 -1.149923 3 C dxy
272 -1.099006 10 C px 140 0.968492 5 C dxx
Vector 301 Occ=0.000000D+00 E= 4.016883D+00
MO Center= -3.0D-01, -1.0D+00, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.766207 6 C s 362 -3.191225 18 H s
271 -3.035720 10 C s 288 3.009003 10 C dyy
184 -2.762974 7 C s 128 -2.740608 5 C py
267 2.454859 10 C s 272 2.227934 10 C px
83 2.155156 3 C dxy 246 -1.961718 9 C s
Vector 302 Occ=0.000000D+00 E= 4.062122D+00
MO Center= 8.1D-01, 3.8D-01, -2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.977096 6 C s 126 -5.372141 5 C s
184 -4.474580 7 C s 332 -3.853130 15 H s
170 3.635932 6 C dxy 201 3.537485 7 C dyy
246 -3.471966 9 C s 322 3.250108 14 H s
131 2.568413 5 C px 68 2.548603 3 C s
Vector 303 Occ=0.000000D+00 E= 4.078095D+00
MO Center= 4.3D-02, -3.2D-01, 2.7D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.315779 8 C s 43 -3.575595 2 C s
342 3.367815 16 H s 209 -3.247279 8 C s
227 -3.114402 8 C dxx 184 -2.329966 7 C s
122 2.100659 5 C s 126 -2.025822 5 C s
286 2.013290 10 C dxy 73 -1.936029 3 C px
Vector 304 Occ=0.000000D+00 E= 4.086833D+00
MO Center= 7.7D-01, 1.4D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.559800 10 C s 155 -2.907637 6 C s
322 -2.561415 14 H s 332 -2.492006 15 H s
170 -2.441950 6 C dxy 201 2.389960 7 C dyy
141 -2.352692 5 C dxy 151 2.324511 6 C s
184 -2.316146 7 C s 180 2.247654 7 C s
Vector 305 Occ=0.000000D+00 E= 4.111809D+00
MO Center= 7.2D-01, 5.2D-02, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.134421 6 C s 126 -10.653628 5 C s
184 -9.918006 7 C s 213 9.069100 8 C s
242 -6.917203 9 C s 227 -4.600000 8 C dxx
342 4.331768 16 H s 209 -4.128214 8 C s
201 4.098520 7 C dyy 151 -4.049034 6 C s
Vector 306 Occ=0.000000D+00 E= 4.136390D+00
MO Center= 8.5D-01, 3.8D-01, -5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -10.025311 9 C s 213 9.415676 8 C s
271 7.329404 10 C s 126 -6.763762 5 C s
184 -5.682565 7 C s 140 -3.897985 5 C dxx
273 3.538109 10 C py 238 3.356113 9 C s
244 -3.314219 9 C py 352 -3.318632 17 H s
Vector 307 Occ=0.000000D+00 E= 4.137992D+00
MO Center= 8.6D-01, -6.0D-02, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.269433 10 C s 126 -5.697214 5 C s
242 -5.355241 9 C s 288 -3.797414 10 C dyy
362 3.674092 18 H s 72 3.333914 3 C s
141 3.207289 5 C dxy 130 3.083946 5 C s
352 -3.046139 17 H s 267 -2.975830 10 C s
Vector 308 Occ=0.000000D+00 E= 4.155300D+00
MO Center= 3.1D-01, -7.7D-02, -3.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.097352 7 C s 155 -4.310901 6 C s
213 -4.144549 8 C s 242 3.954295 9 C s
271 -3.175412 10 C s 209 2.617701 8 C s
43 -2.516732 2 C s 68 2.449828 3 C s
180 -2.273055 7 C s 286 -2.212228 10 C dxy
Vector 309 Occ=0.000000D+00 E= 4.198653D+00
MO Center= 8.7D-01, 4.2D-01, 1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.524492 10 C s 184 -6.798314 7 C s
242 -6.359590 9 C s 155 5.304077 6 C s
217 -4.788927 8 C s 246 3.494447 9 C s
267 -3.423687 10 C s 131 -3.390072 5 C px
180 3.327710 7 C s 213 3.301477 8 C s
Vector 310 Occ=0.000000D+00 E= 4.206161D+00
MO Center= -1.0D+00, -7.0D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.444566 7 C s 213 -5.150958 8 C s
217 4.564725 8 C s 130 4.095063 5 C s
242 3.712797 9 C s 271 -3.333939 10 C s
188 -2.378251 7 C s 68 2.334524 3 C s
180 -2.201335 7 C s 141 2.160910 5 C dxy
Vector 311 Occ=0.000000D+00 E= 4.228225D+00
MO Center= -2.7D-01, -3.7D-01, 1.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.842660 8 C s 217 -3.241823 8 C s
242 -2.652448 9 C s 257 2.233011 9 C dxy
244 -2.207554 9 C py 275 2.010825 10 C s
159 1.941376 6 C s 230 -1.912070 8 C dyy
126 -1.897754 5 C s 180 1.779481 7 C s
Vector 312 Occ=0.000000D+00 E= 4.237384D+00
MO Center= 4.0D-01, -3.6D-01, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.740224 9 C s 130 4.029154 5 C s
246 -3.588959 9 C s 126 -3.328278 5 C s
72 2.803138 3 C s 131 2.769171 5 C px
155 -2.694088 6 C s 185 -2.511413 7 C px
215 2.358599 8 C py 217 2.198009 8 C s
Vector 313 Occ=0.000000D+00 E= 4.250423D+00
MO Center= -2.7D-01, -6.8D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.122518 2 C px 184 -2.918041 7 C s
246 -2.592821 9 C s 10 2.545183 1 O s
215 2.386237 8 C py 72 2.241360 3 C s
69 -2.099769 3 C px 130 1.824570 5 C s
244 1.799414 9 C py 185 -1.540393 7 C px
Vector 314 Occ=0.000000D+00 E= 4.260358D+00
MO Center= -9.8D-01, -3.7D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.401385 8 C s 39 3.405443 2 C s
140 -3.121006 5 C dxx 72 -2.992274 3 C s
213 -2.962139 8 C s 155 -2.739595 6 C s
69 2.445041 3 C px 267 2.455771 10 C s
276 -2.446334 10 C px 275 -2.392754 10 C s
Vector 315 Occ=0.000000D+00 E= 4.325779D+00
MO Center= 3.1D-01, -2.0D-02, 7.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.242299 5 C s 43 4.061686 2 C s
128 3.923732 5 C py 272 -3.580178 10 C px
185 3.556528 7 C px 215 -3.535883 8 C py
243 -3.232100 9 C px 246 2.969923 9 C s
141 -2.952665 5 C dxy 156 2.887533 6 C px
Vector 316 Occ=0.000000D+00 E= 4.356564D+00
MO Center= 1.6D+00, 7.6D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.712646 5 C py 215 -5.388150 8 C py
185 4.953254 7 C px 188 -4.738829 7 C s
272 -4.496742 10 C px 244 -4.284949 9 C py
157 3.941534 6 C py 342 3.946981 16 H s
242 -3.915007 9 C s 156 3.530725 6 C px
Vector 317 Occ=0.000000D+00 E= 4.425609D+00
MO Center= 8.0D-01, -5.2D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.047000 5 C py 272 -5.587832 10 C px
157 4.202837 6 C py 243 -4.066307 9 C px
185 4.012721 7 C px 242 3.785665 9 C s
215 -3.714819 8 C py 156 3.538006 6 C px
332 3.531086 15 H s 201 -3.097369 7 C dyy
Vector 318 Occ=0.000000D+00 E= 4.470040D+00
MO Center= 1.5D+00, 2.1D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.270264 17 H s 362 -6.825569 18 H s
170 6.557794 6 C dxy 288 5.708653 10 C dyy
257 5.379781 9 C dxy 184 5.001534 7 C s
155 -4.848215 6 C s 322 4.688309 14 H s
332 -3.774324 15 H s 259 -3.608122 9 C dyy
Vector 319 Occ=0.000000D+00 E= 4.523865D+00
MO Center= 4.3D-01, 2.6D-01, 3.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.129755 5 C s 213 -4.987958 8 C s
322 -4.595662 14 H s 180 -4.526443 7 C s
151 4.370278 6 C s 68 -4.257087 3 C s
122 -4.271597 5 C s 230 4.274068 8 C dyy
143 -4.168368 5 C dyy 169 4.045147 6 C dxx
Vector 320 Occ=0.000000D+00 E= 4.585505D+00
MO Center= 4.2D-01, -1.5D-01, 1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.223986 10 C s 126 -7.437821 5 C s
155 6.758719 6 C s 143 5.525459 5 C dyy
242 -5.332717 9 C s 342 5.305105 16 H s
170 -4.989963 6 C dxy 43 -4.513672 2 C s
227 -4.493733 8 C dxx 184 -4.337969 7 C s
Vector 321 Occ=0.000000D+00 E= 4.679382D+00
MO Center= 1.4D+00, 7.5D-01, -9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.795149 7 C s 362 2.764899 18 H s
271 -2.324090 10 C s 188 1.891328 7 C s
288 -1.872275 10 C dyy 246 -1.764010 9 C s
277 1.679408 10 C py 332 -1.560185 15 H s
286 -1.411943 10 C dxy 333 -1.410970 15 H s
Vector 322 Occ=0.000000D+00 E= 4.692985D+00
MO Center= 1.9D+00, 6.0D-04, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.573068 5 C s 131 2.921644 5 C px
213 2.524140 8 C s 242 2.380994 9 C s
170 2.193509 6 C dxy 322 2.043254 14 H s
217 1.917783 8 C s 72 1.893775 3 C s
155 -1.850077 6 C s 246 -1.772057 9 C s
Vector 323 Occ=0.000000D+00 E= 4.756975D+00
MO Center= 1.0D-01, -4.3D-01, 1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.640908 2 C s 131 4.141780 5 C px
155 3.361154 6 C s 159 -3.268087 6 C s
246 -3.218148 9 C s 74 2.928664 3 C py
271 2.895876 10 C s 73 2.816220 3 C px
170 -2.615620 6 C dxy 217 2.531731 8 C s
Vector 324 Occ=0.000000D+00 E= 4.951532D+00
MO Center= 9.8D-02, -1.4D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.806347 5 C s 43 -4.124299 2 C s
217 3.489487 8 C s 188 -3.257373 7 C s
72 2.683337 3 C s 131 2.358107 5 C px
123 -2.254505 5 C px 73 -1.961798 3 C px
126 1.878839 5 C s 218 -1.801576 8 C px
Vector 325 Occ=0.000000D+00 E= 5.031602D+00
MO Center= -1.6D+00, -1.6D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.709998 9 C s 126 -1.472832 5 C s
130 -1.266851 5 C s 43 1.162134 2 C s
38 1.141824 2 C pz 72 -1.138439 3 C s
271 1.046408 10 C s 51 -0.937083 2 C dyz
161 -0.907407 6 C py 189 -0.910050 7 C px
Vector 326 Occ=0.000000D+00 E= 5.062280D+00
MO Center= -2.1D+00, 4.7D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.602087 5 C s 130 1.579727 5 C s
96 1.497387 4 O pz 92 -1.193392 4 O pz
246 -1.141095 9 C s 43 -1.067037 2 C s
100 -1.059502 4 O pz 271 1.020542 10 C s
72 1.012570 3 C s 69 0.891095 3 C px
Vector 327 Occ=0.000000D+00 E= 5.084154D+00
MO Center= 1.8D+00, 8.5D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.927937 10 C dxy 141 1.828992 5 C dxy
128 1.798906 5 C py 217 -1.645348 8 C s
155 -1.587773 6 C s 272 -1.413399 10 C px
180 -1.392832 7 C s 182 1.389356 7 C py
218 1.364339 8 C px 124 1.342404 5 C py
Vector 328 Occ=0.000000D+00 E= 5.095449D+00
MO Center= 1.8D+00, 9.7D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.940957 9 C py 259 -1.793565 9 C dyy
43 -1.641801 2 C s 68 1.634348 3 C s
170 1.620583 6 C dxy 362 -1.596577 18 H s
238 -1.551658 9 C s 217 -1.505825 8 C s
246 1.508406 9 C s 352 1.506493 17 H s
Vector 329 Occ=0.000000D+00 E= 5.121756D+00
MO Center= -5.0D-01, -6.2D-01, -5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.759171 2 C s 130 -2.937601 5 C s
74 2.548665 3 C py 217 -1.867569 8 C s
73 1.708936 3 C px 332 1.706245 15 H s
201 -1.535810 7 C dyy 277 1.502020 10 C py
132 -1.468580 5 C py 188 1.438012 7 C s
Vector 330 Occ=0.000000D+00 E= 5.135414D+00
MO Center= -1.2D+00, -9.3D-01, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.140341 2 C s 141 -1.712249 5 C dxy
277 1.511045 10 C py 246 -1.428101 9 C s
332 1.357123 15 H s 170 -1.329601 6 C dxy
267 -1.322486 10 C s 83 -1.315213 3 C dxy
126 -1.321162 5 C s 201 -1.301490 7 C dyy
Vector 331 Occ=0.000000D+00 E= 5.226980D+00
MO Center= 2.1D+00, 5.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.101877 8 C dxx 257 -4.830851 9 C dxy
201 4.685234 7 C dyy 342 4.172463 16 H s
170 3.859451 6 C dxy 352 -3.840911 17 H s
332 -3.788712 15 H s 68 3.520105 3 C s
288 -3.374706 10 C dyy 180 3.097831 7 C s
Vector 332 Occ=0.000000D+00 E= 5.281703D+00
MO Center= 1.4D+00, 6.5D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.641784 7 C px 228 2.473565 8 C dxy
211 -2.456231 8 C py 199 -2.409155 7 C dxy
43 -2.376962 2 C s 246 2.319099 9 C s
124 2.262050 5 C py 152 2.186528 6 C px
141 2.147338 5 C dxy 268 -2.126037 10 C px
Vector 333 Occ=0.000000D+00 E= 5.390676D+00
MO Center= -1.5D+00, 3.5D-01, 1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.689663 2 C s 141 4.487488 5 C dxy
74 3.249784 3 C py 130 -3.179629 5 C s
73 2.861381 3 C px 69 -2.496470 3 C px
127 -2.427727 5 C px 83 2.190464 3 C dxy
288 2.115581 10 C dyy 155 2.020293 6 C s
Vector 334 Occ=0.000000D+00 E= 5.754156D+00
MO Center= -2.7D+00, -1.3D+00, 1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.875917 2 C s 70 2.111711 3 C py
127 1.973587 5 C px 82 1.749901 3 C dxx
69 1.718097 3 C px 217 -1.676114 8 C s
271 -1.394997 10 C s 36 1.243125 2 C px
8 1.194447 1 O py 7 1.117826 1 O px
Vector 335 Occ=0.000000D+00 E= 6.005184D+00
MO Center= -3.0D+00, -1.5D+00, 8.5D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.003305 8 C s 292 1.646854 11 H s
72 -1.584308 3 C s 8 -1.396569 1 O py
7 1.337968 1 O px 160 -1.005883 6 C px
25 0.981236 1 O dxy 276 -0.982393 10 C px
275 -0.974532 10 C s 36 0.898341 2 C px
Vector 336 Occ=0.000000D+00 E= 6.272912D+00
MO Center= -1.9D+00, 4.7D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.705002 3 C dxy 65 2.359040 3 C px
143 2.354287 5 C dyy 155 2.078971 6 C s
66 -1.711052 3 C py 95 -1.701954 4 O py
94 1.660386 4 O px 170 -1.577432 6 C dxy
64 -1.561167 3 C s 257 1.528314 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.813427D+00
MO Center= -2.1D+00, 6.9D-01, 3.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.402521 4 O dxz 109 1.321845 4 O dyz
43 -1.041312 2 C s 39 -0.951448 2 C s
113 -0.749377 4 O dxz 115 -0.715243 4 O dyz
130 0.706242 5 C s 14 0.529231 1 O s
72 0.514284 3 C s 68 0.505406 3 C s
Vector 338 Occ=0.000000D+00 E= 6.905048D+00
MO Center= -2.4D+00, -8.4D-02, 2.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.521717 8 C s 83 -1.017139 3 C dxy
106 -0.956697 4 O dxy 39 -0.858299 2 C s
69 -0.809902 3 C px 275 -0.764126 10 C s
110 0.725625 4 O dzz 155 0.680780 6 C s
22 -0.670193 1 O dyz 112 0.647533 4 O dxy
Vector 339 Occ=0.000000D+00 E= 6.967282D+00
MO Center= -2.8D+00, -9.9D-01, 9.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.386197 1 O dyz 39 -1.063873 2 C s
83 -1.027815 3 C dxy 217 0.953599 8 C s
28 -0.873597 1 O dyz 43 -0.854635 2 C s
126 -0.853838 5 C s 130 0.806559 5 C s
141 -0.806071 5 C dxy 69 0.774934 3 C px
Vector 340 Occ=0.000000D+00 E= 7.020225D+00
MO Center= -2.4D+00, -1.1D-01, 2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.140642 4 O dyz 20 -1.023482 1 O dxz
107 -0.992229 4 O dxz 115 -0.820091 4 O dyz
39 -0.788891 2 C s 83 -0.723649 3 C dxy
113 0.722648 4 O dxz 126 0.720202 5 C s
69 -0.710599 3 C px 26 0.700235 1 O dxz
Vector 341 Occ=0.000000D+00 E= 7.069656D+00
MO Center= -2.7D+00, -8.2D-01, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.272810 1 O dxz 127 1.023450 5 C px
26 -0.919797 1 O dxz 246 -0.886241 9 C s
69 0.876633 3 C px 109 0.880877 4 O dyz
55 -0.852403 2 C dxz 19 -0.824557 1 O dxy
107 -0.799709 4 O dxz 126 -0.720528 5 C s
Vector 342 Occ=0.000000D+00 E= 7.160699D+00
MO Center= -3.0D+00, -1.3D+00, 5.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.347758 1 O s 217 1.260965 8 C s
43 -1.191382 2 C s 12 1.123320 1 O py
292 -1.122958 11 H s 19 -1.056994 1 O dxy
22 -0.934564 1 O dyz 68 -0.866703 3 C s
25 0.839124 1 O dxy 20 -0.819493 1 O dxz
Vector 343 Occ=0.000000D+00 E= 7.279904D+00
MO Center= -2.9D+00, -1.2D+00, 6.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.974851 1 O s 97 2.445683 4 O s
70 -1.972487 3 C py 39 -1.862609 2 C s
271 1.756995 10 C s 130 1.742369 5 C s
68 1.451192 3 C s 128 1.425515 5 C py
188 -1.418819 7 C s 131 1.343563 5 C px
Vector 344 Occ=0.000000D+00 E= 7.308203D+00
MO Center= -2.2D+00, 4.2D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.969867 4 O s 271 2.954745 10 C s
39 -2.603329 2 C s 70 -2.492482 3 C py
85 -2.501722 3 C dyy 98 2.105471 4 O px
128 1.913235 5 C py 10 -1.738970 1 O s
35 1.667143 2 C s 242 -1.506027 9 C s
Vector 345 Occ=0.000000D+00 E= 7.358004D+00
MO Center= -2.2D+00, 4.1D-01, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.891952 4 O s 43 -2.884047 2 C s
82 -2.807477 3 C dxx 141 2.281698 5 C dxy
126 -2.254632 5 C s 99 -2.045193 4 O py
74 -1.973587 3 C py 130 1.727926 5 C s
170 1.664803 6 C dxy 64 -1.326065 3 C s
Vector 346 Occ=0.000000D+00 E= 7.491167D+00
MO Center= -3.1D+00, -1.7D+00, 6.2D-03, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.958225 11 H s 72 1.788369 3 C s
246 -1.746390 9 C s 11 1.612036 1 O px
43 1.422980 2 C s 74 1.396736 3 C py
73 1.304664 3 C px 217 -1.271489 8 C s
276 1.239863 10 C px 12 -1.218370 1 O py
Vector 347 Occ=0.000000D+00 E= 8.558021D+00
MO Center= 1.7D+00, 5.7D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.418508 8 C s 238 3.090933 9 C s
180 3.038390 7 C s 151 2.938214 6 C s
267 2.903123 10 C s 213 2.370228 8 C s
122 2.271911 5 C s 126 2.018089 5 C s
184 1.839781 7 C s 155 1.825252 6 C s
Vector 348 Occ=0.000000D+00 E= 8.689512D+00
MO Center= 1.5D+00, 5.4D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.662073 6 C s 238 -3.594165 9 C s
180 3.467929 7 C s 267 -3.347026 10 C s
242 -2.695385 9 C s 184 2.680035 7 C s
155 2.463987 6 C s 271 -2.380809 10 C s
168 -1.670352 6 C dzz 166 -1.658579 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701566D+00
MO Center= 1.3D+00, 4.3D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.517213 5 C s 209 -3.626440 8 C s
126 3.375442 5 C s 213 -3.052532 8 C s
267 2.563321 10 C s 217 -2.274005 8 C s
139 -2.069974 5 C dzz 134 -2.038814 5 C dxx
137 -2.029875 5 C dyy 151 2.011082 6 C s
Vector 350 Occ=0.000000D+00 E= 8.817463D+00
MO Center= -1.6D+00, -1.5D+00, 2.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.087335 2 C s 35 5.485229 2 C s
47 -3.082885 2 C dxx 52 -3.094792 2 C dzz
50 -3.060345 2 C dyy 43 3.013041 2 C s
53 -2.989372 2 C dxx 58 -2.946176 2 C dzz
56 -2.864496 2 C dyy 217 2.873739 8 C s
Vector 351 Occ=0.000000D+00 E= 8.848108D+00
MO Center= -1.1D+00, -1.4D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.982522 3 C s 64 5.880381 3 C s
79 -2.904836 3 C dyy 76 -2.873148 3 C dxx
81 -2.873836 3 C dzz 85 -2.473917 3 C dyy
87 -2.372901 3 C dzz 82 -2.345088 3 C dxx
72 -1.882822 3 C s 35 1.725169 2 C s
Vector 352 Occ=0.000000D+00 E= 8.936435D+00
MO Center= 1.6D+00, 4.6D-01, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.242474 9 C s 155 5.623788 6 C s
246 -5.356021 9 C s 271 -3.580266 10 C s
217 3.422080 8 C s 238 3.187278 9 C s
184 -3.121252 7 C s 275 -3.058274 10 C s
151 3.023624 6 C s 213 -3.016487 8 C s
Vector 353 Occ=0.000000D+00 E= 8.942283D+00
MO Center= 1.4D+00, 5.5D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.667817 8 C s 130 6.321740 5 C s
188 -5.707240 7 C s 213 -5.431818 8 C s
184 5.311233 7 C s 126 -5.231337 5 C s
159 -4.499957 6 C s 271 4.375723 10 C s
68 3.942986 3 C s 275 -3.722992 10 C s
Vector 354 Occ=0.000000D+00 E= 9.052775D+00
MO Center= 1.3D+00, 5.1D-01, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.043036 5 C s 155 -6.761713 6 C s
271 -6.390627 10 C s 184 6.277211 7 C s
242 6.113891 9 C s 213 -5.744580 8 C s
68 -2.553901 3 C s 217 2.478303 8 C s
151 -2.360685 6 C s 180 2.305850 7 C s
Vector 355 Occ=0.000000D+00 E= 1.777399D+01
MO Center= -2.9D+00, -1.2D+00, 6.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.883707 1 O s 10 5.596661 1 O s
93 -3.410238 4 O s 97 -3.386561 4 O s
43 3.152947 2 C s 14 -2.989255 1 O s
18 -2.958251 1 O dxx 21 -2.951729 1 O dyy
23 -2.964009 1 O dzz 24 -2.447740 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.783774D+01
MO Center= -2.3D+00, 2.5D-01, 2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.728592 4 O s 97 6.708865 4 O s
43 3.923818 2 C s 6 3.515577 1 O s
105 -2.967062 4 O dxx 108 -2.962942 4 O dyy
110 -2.958904 4 O dzz 10 2.876487 1 O s
116 -2.555168 4 O dzz 111 -2.502713 4 O dxx
Vector 357 Occ=0.000000D+00 E= 3.450355D+01
MO Center= 1.5D+00, 5.0D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.770365 7 C s 242 2.697812 9 C s
151 2.669838 6 C s 180 2.664897 7 C s
209 2.652571 8 C s 238 2.654812 9 C s
267 2.442508 10 C s 155 2.218256 6 C s
39 2.179396 2 C s 176 -2.052546 7 C s
Vector 358 Occ=0.000000D+00 E= 3.555047D+01
MO Center= -1.8D-01, -5.3D-01, 7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.726767 2 C s 217 4.867097 8 C s
213 -4.700509 8 C s 68 4.489094 3 C s
35 3.923627 2 C s 43 3.747525 2 C s
159 -3.479624 6 C s 31 -3.119211 2 C s
209 -3.117310 8 C s 64 2.902378 3 C s
Vector 359 Occ=0.000000D+00 E= 3.569812D+01
MO Center= -6.6D-02, -1.5D-01, 6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.890718 2 C s 68 -5.310521 3 C s
155 -4.179762 6 C s 213 3.224987 8 C s
217 -2.848990 8 C s 31 -2.504562 2 C s
35 2.492218 2 C s 64 -2.302053 3 C s
267 2.305798 10 C s 209 2.293408 8 C s
Vector 360 Occ=0.000000D+00 E= 3.581499D+01
MO Center= 2.2D+00, 5.2D-01, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.818351 9 C s 184 -5.953884 7 C s
238 4.051979 9 C s 246 -3.868998 9 C s
180 -3.666088 7 C s 234 -3.364711 9 C s
155 2.998167 6 C s 176 2.968766 7 C s
256 -2.726857 9 C dxx 188 2.675580 7 C s
Vector 361 Occ=0.000000D+00 E= 3.591277D+01
MO Center= 8.6D-01, -4.5D-02, -6.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.555125 8 C s 271 5.963790 10 C s
188 -5.231292 7 C s 43 -4.774976 2 C s
130 4.507883 5 C s 184 4.400454 7 C s
39 -3.814290 2 C s 213 -3.706832 8 C s
267 3.623426 10 C s 155 -3.164771 6 C s
Vector 362 Occ=0.000000D+00 E= 3.600194D+01
MO Center= 3.7D-01, 5.3D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.957303 8 C s 130 6.689492 5 C s
213 -5.096331 8 C s 246 -4.674246 9 C s
126 -4.635665 5 C s 159 -4.377589 6 C s
275 -4.287434 10 C s 72 3.685871 3 C s
64 -3.596999 3 C s 155 3.600088 6 C s
Vector 363 Occ=0.000000D+00 E= 3.617185D+01
MO Center= 4.2D-01, 2.1D-01, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.971537 5 C s 217 -5.087799 8 C s
122 4.148180 5 C s 68 -4.103571 3 C s
118 -3.111573 5 C s 143 -2.753838 5 C dyy
267 2.612492 10 C s 151 2.569713 6 C s
130 -2.479052 5 C s 131 -2.262469 5 C px
Vector 364 Occ=0.000000D+00 E= 3.660423D+01
MO Center= 1.1D+00, 3.8D-01, -8.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.236242 5 C s 155 -4.982869 6 C s
271 -4.650774 10 C s 68 -4.117285 3 C s
184 3.886820 7 C s 242 3.830649 9 C s
267 -3.575182 10 C s 180 3.435683 7 C s
238 3.248483 9 C s 151 -3.176947 6 C s
Vector 365 Occ=0.000000D+00 E= 6.739250D+01
MO Center= -2.9D+00, -1.1D+00, 8.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.431502 1 O s 6 4.614075 1 O s
97 -3.804950 4 O s 2 -3.770844 1 O s
43 3.194985 2 C s 14 -3.159056 1 O s
93 -2.578159 4 O s 1 2.350264 1 O s
24 -2.187131 1 O dxx 89 2.189497 4 O s
Vector 366 Occ=0.000000D+00 E= 6.756866D+01
MO Center= -2.4D+00, 1.4D-01, 2.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.632853 4 O s 43 4.600637 2 C s
93 4.473247 4 O s 89 -3.784538 4 O s
10 3.189657 1 O s 6 2.720475 1 O s
88 2.352975 4 O s 116 -2.283339 4 O dzz
111 -2.252348 4 O dxx 114 -2.242219 4 O dyy
center of mass
--------------
x = -0.07127502 y = 0.00504036 z = 0.01980928
moments of inertia (a.u.)
------------------
749.770848350441 -588.404329678946 169.407651273546
-588.404329678946 2057.210481183128 17.127065114108
169.407651273546 17.127065114108 2753.862267072848
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.560224 1.397772 1.397772 -1.235321
1 0 1 0 -0.015068 0.667229 0.667229 -1.349526
1 0 0 1 0.111945 -0.761750 -0.761750 1.635445
2 2 0 0 -45.625163 -572.954688 -572.954688 1100.284213
2 1 1 0 -1.315751 -159.508889 -159.508889 317.702026
2 1 0 1 -1.757113 46.605676 46.605676 -94.968465
2 0 2 0 -42.224184 -227.855957 -227.855957 413.487730
2 0 1 1 -0.666321 5.142560 5.142560 -10.951440
2 0 0 2 -45.326446 -31.352732 -31.352732 17.379018
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.885992 -3.159188 0.015179 0.001330 0.006626 0.000273
2 C -3.301437 -2.980026 0.509413 -0.009861 -0.000149 -0.004439
3 C -2.383558 -0.244686 0.334679 0.004348 0.002777 -0.001670
4 O -3.980340 1.395284 0.587895 -0.001713 -0.002797 0.002047
5 C 0.342224 0.348987 0.022949 -0.005228 -0.001668 -0.000272
6 C 1.105621 2.892639 0.066308 0.001760 0.002897 0.000482
7 C 3.638405 3.514435 -0.213310 0.000997 -0.001265 -0.000388
8 C 5.438846 1.614025 -0.517822 -0.001848 -0.001873 -0.000109
9 C 4.713524 -0.908285 -0.543342 0.001196 0.002468 0.000426
10 C 2.173247 -1.543062 -0.286606 0.001173 -0.001970 -0.000908
11 H -6.633565 -1.583930 0.541066 0.000319 -0.004323 0.000617
12 H -2.252129 -4.258023 -0.724779 0.004637 -0.002255 0.002745
13 H -2.832727 -3.581589 2.454142 0.001428 0.000346 0.000986
14 H -0.341991 4.321393 0.315493 -0.002932 0.000884 0.000382
15 H 4.233377 5.475179 -0.188610 0.001500 0.001753 -0.000004
16 H 7.416254 2.108342 -0.732093 0.001905 0.000410 -0.000251
17 H 6.127485 -2.374620 -0.771794 0.002302 -0.001203 -0.000192
18 H 1.617403 -3.509203 -0.316189 -0.001313 -0.000657 0.000274
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 66.52 |
----------------------------------------
| WALL | 0.04 | 66.88 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -460.26194682 -1.2D-03 0.00370 0.00118 0.06079 0.20802 2903.6
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 1.39569 -0.00194
2 Stretch 1 11 0.96375 -0.00370
3 Stretch 2 3 1.52960 0.00047
4 Stretch 2 12 1.09190 0.00212
5 Stretch 2 13 1.10540 0.00114
6 Stretch 3 4 1.21864 -0.00058
7 Stretch 3 5 1.48542 -0.00046
8 Stretch 5 6 1.40554 0.00333
9 Stretch 5 10 1.40290 0.00293
10 Stretch 6 7 1.38800 0.00295
11 Stretch 6 14 1.08436 0.00274
12 Stretch 7 8 1.39465 0.00153
13 Stretch 7 15 1.08438 0.00211
14 Stretch 8 9 1.38891 -0.00023
15 Stretch 8 16 1.08454 0.00196
16 Stretch 9 10 1.39224 0.00302
17 Stretch 9 17 1.08470 0.00247
18 Stretch 10 18 1.08133 0.00098
19 Bend 1 2 3 111.35410 -0.00053
20 Bend 1 2 12 110.13148 0.00159
21 Bend 1 2 13 112.01014 0.00052
22 Bend 2 1 11 106.82067 0.00094
23 Bend 2 3 4 116.55607 -0.00227
24 Bend 2 3 5 121.01132 0.00037
25 Bend 3 2 12 112.85961 -0.00018
26 Bend 3 2 13 104.92447 -0.00053
27 Bend 3 5 6 118.67371 0.00118
28 Bend 3 5 10 122.18794 -0.00019
29 Bend 4 3 5 122.33749 0.00188
30 Bend 5 6 7 120.18675 -0.00094
31 Bend 5 6 14 117.81833 -0.00031
32 Bend 5 10 9 120.40211 -0.00003
33 Bend 5 10 18 120.03398 -0.00058
34 Bend 6 5 10 119.13521 -0.00099
35 Bend 6 7 8 120.06916 0.00042
36 Bend 6 7 15 120.39195 0.00029
37 Bend 7 6 14 121.99452 0.00125
38 Bend 7 8 9 120.35127 0.00119
39 Bend 7 8 16 119.82051 -0.00056
40 Bend 8 7 15 119.53834 -0.00071
41 Bend 8 9 10 119.85080 0.00035
42 Bend 8 9 17 119.86264 -0.00062
43 Bend 9 8 16 119.82811 -0.00063
44 Bend 9 10 18 119.56296 0.00062
45 Bend 10 9 17 120.28597 0.00027
46 Bend 12 2 13 105.33033 -0.00099
47 Torsion 1 2 3 4 21.84254 0.00004
48 Torsion 1 2 3 5 -161.62302 -0.00018
49 Torsion 2 3 5 6 -175.20338 0.00029
50 Torsion 2 3 5 10 4.14509 0.00022
51 Torsion 3 2 1 11 -29.47972 -0.00025
52 Torsion 3 5 6 7 179.84519 -0.00001
53 Torsion 3 5 6 14 -0.38282 -0.00004
54 Torsion 3 5 10 9 -179.24357 0.00008
55 Torsion 3 5 10 18 0.40096 -0.00003
56 Torsion 4 3 2 12 146.30542 0.00161
57 Torsion 4 3 2 13 -99.53350 0.00004
58 Torsion 4 3 5 6 1.12741 -0.00010
59 Torsion 4 3 5 10 -179.52412 -0.00017
60 Torsion 5 3 2 12 -37.16013 0.00138
61 Torsion 5 3 2 13 77.00094 -0.00019
62 Torsion 5 6 7 8 -0.52637 -0.00008
63 Torsion 5 6 7 15 179.74567 -0.00002
64 Torsion 5 10 9 8 -0.62987 -0.00011
65 Torsion 5 10 9 17 179.65081 -0.00007
66 Torsion 6 5 10 9 0.10199 0.00002
67 Torsion 6 5 10 18 179.74653 -0.00008
68 Torsion 6 7 8 9 -0.00583 -0.00001
69 Torsion 6 7 8 16 -179.88389 0.00004
70 Torsion 7 6 5 10 0.47646 0.00006
71 Torsion 7 8 9 10 0.58369 0.00011
72 Torsion 7 8 9 17 -179.69580 0.00007
73 Torsion 8 7 6 14 179.71141 -0.00003
74 Torsion 8 9 10 18 179.72393 -0.00000
75 Torsion 9 8 7 15 179.72445 -0.00006
76 Torsion 10 5 6 14 -179.75155 0.00002
77 Torsion 10 9 8 16 -179.53826 0.00005
78 Torsion 11 1 2 12 -155.46451 -0.00081
79 Torsion 11 1 2 13 87.66965 -0.00092
80 Torsion 14 6 7 15 -0.01655 0.00003
81 Torsion 15 7 8 16 -0.15361 -0.00001
82 Torsion 16 8 9 17 0.18225 0.00002
83 Torsion 17 9 10 18 0.00461 0.00004
Restricting large step in mode 1 eval= 1.1D-03 step= 9.2D-01 new= 3.0D-01
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.85296E-07
Largest S eigenvalue : 5.89026E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.85D-07 2.10D-06 2.93D-06 5.89D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 2907.9
Time prior to 1st pass: 2908.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2615486980 -9.44D+02 4.45D-04 7.09D-03 2941.7
d= 0,ls=0.0,diis 2 -460.2626120452 -1.06D-03 8.92D-05 3.72D-04 2975.5
d= 0,ls=0.0,diis 3 -460.2625747210 3.73D-05 5.26D-05 8.50D-04 3009.3
d= 0,ls=0.0,diis 4 -460.2626466885 -7.20D-05 8.43D-06 1.00D-05 3045.8
d= 0,ls=0.0,diis 5 -460.2626472103 -5.22D-07 3.39D-06 5.68D-06 3079.7
Total DFT energy = -460.262647210326
One electron energy = -1583.452669992767
Coulomb energy = 702.828828007653
Exchange-Corr. energy = -63.638679200230
Nuclear repulsion energy = 483.999873975018
Numeric. integr. density = 71.999941677990
Total iterative time = 171.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913640D+01
MO Center= -2.1D+00, 7.4D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552677 4 O s 89 0.463321 4 O s
97 0.042567 4 O s
Vector 2 Occ=2.000000D+00 E=-1.913161D+01
MO Center= -3.1D+00, -1.7D+00, 4.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552707 1 O s 2 0.463303 1 O s
10 0.034952 1 O s 43 0.028551 2 C s
Vector 3 Occ=2.000000D+00 E=-1.027981D+01
MO Center= -1.3D+00, -1.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565234 3 C s 60 0.452960 3 C s
68 0.060995 3 C s 64 0.034379 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023710D+01
MO Center= -1.7D+00, -1.6D+00, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565291 2 C s 31 0.452940 2 C s
39 0.071785 2 C s 43 0.041752 2 C s
35 0.030087 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020876D+01
MO Center= 2.3D-01, 1.3D-01, 3.8D-03, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.550429 5 C s 118 0.440745 5 C s
262 0.126974 10 C s 263 0.101730 10 C s
126 0.050839 5 C s 217 -0.036920 8 C s
130 -0.036150 5 C s 122 0.035417 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020751D+01
MO Center= 1.1D+00, -7.7D-01, -1.4D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.550132 10 C s 263 0.440627 10 C s
117 -0.127025 5 C s 118 -0.101698 5 C s
267 0.039491 10 C s 271 0.039141 10 C s
217 0.031060 8 C s 188 -0.028718 7 C s
233 0.025409 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020414D+01
MO Center= 2.9D+00, 8.5D-01, -2.7D-01, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561490 8 C s 205 0.449877 8 C s
233 0.054310 9 C s 213 0.053309 8 C s
217 -0.050142 8 C s 234 0.043613 9 C s
209 0.037123 8 C s 175 0.033885 7 C s
130 -0.033685 5 C s 176 0.027248 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020107D+01
MO Center= 2.5D+00, -4.7D-01, -2.8D-01, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561516 9 C s 234 0.449856 9 C s
204 -0.053650 8 C s 242 0.050480 9 C s
205 -0.042901 8 C s 238 0.037097 9 C s
217 0.032805 8 C s 262 -0.025629 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020052D+01
MO Center= 6.7D-01, 1.5D+00, 2.1D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.546068 6 C s 147 0.437448 6 C s
175 0.142340 7 C s 176 0.114148 7 C s
155 0.042173 6 C s 151 0.038626 6 C s
246 -0.025232 9 C s
Vector 10 Occ=2.000000D+00 E=-1.019929D+01
MO Center= 1.8D+00, 1.8D+00, -1.1D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.545691 7 C s 176 0.437161 7 C s
146 -0.143222 6 C s 147 -0.114610 6 C s
184 0.051063 7 C s 217 0.036585 8 C s
180 0.036321 7 C s 204 -0.033228 8 C s
188 -0.031943 7 C s 205 -0.026553 8 C s
Vector 11 Occ=2.000000D+00 E=-1.072503D+00
MO Center= -2.0D+00, 8.8D-02, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.421479 4 O s 97 0.297116 4 O s
64 0.204840 3 C s 6 0.200685 1 O s
89 -0.145335 4 O s 10 0.126225 1 O s
35 0.102846 2 C s 88 -0.094360 4 O s
60 -0.089920 3 C s 68 0.087486 3 C s
Vector 12 Occ=2.000000D+00 E=-1.026898D+00
MO Center= -2.7D+00, -1.1D+00, 1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.469320 1 O s 10 0.300821 1 O s
93 -0.222794 4 O s 2 -0.157775 1 O s
97 -0.157203 4 O s 35 0.123819 2 C s
1 -0.102291 1 O s 291 0.080199 11 H s
89 0.076000 4 O s 64 -0.074171 3 C s
Vector 13 Occ=2.000000D+00 E=-8.853562D-01
MO Center= 1.4D+00, 4.4D-01, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.219002 5 C s 267 0.220021 10 C s
151 0.204968 6 C s 209 0.202636 8 C s
238 0.199237 9 C s 180 0.192986 7 C s
118 -0.083133 5 C s 126 0.083502 5 C s
263 -0.079833 10 C s 234 -0.075116 9 C s
Vector 14 Occ=2.000000D+00 E=-7.924682D-01
MO Center= 9.1D-01, 2.6D-01, -5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.263415 5 C s 209 -0.251547 8 C s
180 -0.184034 7 C s 64 0.161870 3 C s
267 0.136797 10 C s 238 -0.125364 9 C s
93 -0.113829 4 O s 35 0.112025 2 C s
97 -0.105366 4 O s 118 -0.098667 5 C s
Vector 15 Occ=2.000000D+00 E=-7.742429D-01
MO Center= 1.5D+00, 5.0D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278505 6 C s 238 -0.270979 9 C s
267 -0.224838 10 C s 180 0.221133 7 C s
242 -0.103513 9 C s 147 -0.102859 6 C s
234 0.100898 9 C s 155 0.096535 6 C s
263 0.083032 10 C s 176 -0.082328 7 C s
Vector 16 Occ=2.000000D+00 E=-7.280968D-01
MO Center= -8.9D-01, -8.0D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.346921 2 C s 64 0.174833 3 C s
6 -0.154348 1 O s 209 0.147251 8 C s
31 -0.121024 2 C s 267 -0.115326 10 C s
10 -0.110076 1 O s 39 0.101415 2 C s
66 -0.101863 3 C py 93 -0.096100 4 O s
Vector 17 Occ=2.000000D+00 E=-6.489778D-01
MO Center= 7.5D-01, 1.6D-01, -4.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226622 8 C s 122 0.183216 5 C s
267 -0.173109 10 C s 64 0.154376 3 C s
35 -0.147930 2 C s 180 -0.135695 7 C s
43 0.108897 2 C s 65 0.103853 3 C px
151 -0.096288 6 C s 123 -0.092800 5 C px
Vector 18 Occ=2.000000D+00 E=-6.300559D-01
MO Center= 1.3D+00, 3.9D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.224663 9 C s 151 0.221437 6 C s
180 -0.182704 7 C s 267 -0.181049 10 C s
124 0.132696 5 C py 211 -0.127755 8 C py
120 0.094012 5 C py 207 -0.091735 8 C py
35 0.089278 2 C s 268 0.089582 10 C px
Vector 19 Occ=2.000000D+00 E=-5.779614D-01
MO Center= -5.0D-02, -1.5D-01, 6.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.232034 3 C s 93 -0.136134 4 O s
97 -0.125026 4 O s 123 -0.124241 5 C px
217 0.113455 8 C s 122 -0.108633 5 C s
7 -0.106615 1 O px 37 0.106945 2 C py
238 0.105954 9 C s 153 0.102665 6 C py
Vector 20 Occ=2.000000D+00 E=-5.502289D-01
MO Center= -2.3D-01, -2.1D-01, 1.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.211262 2 C s 37 -0.134002 2 C py
74 0.130755 3 C py 8 -0.120039 1 O py
66 0.106192 3 C py 73 0.105682 3 C px
269 -0.098455 10 C py 65 0.096156 3 C px
362 0.095258 18 H s 33 -0.090162 2 C py
Vector 21 Occ=2.000000D+00 E=-5.145492D-01
MO Center= -1.5D-01, 1.4D-02, 5.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.143569 3 C s 97 -0.134127 4 O s
210 -0.126049 8 C px 94 0.125199 4 O px
151 -0.111330 6 C s 180 0.110719 7 C s
93 -0.110086 4 O s 7 0.106027 1 O px
342 -0.106088 16 H s 8 -0.099588 1 O py
Vector 22 Occ=2.000000D+00 E=-4.874399D-01
MO Center= -9.8D-01, -7.6D-01, 3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.205364 2 C s 38 0.191471 2 C pz
130 -0.175488 5 C s 312 0.157876 13 H s
34 0.133264 2 C pz 311 0.119463 13 H s
42 0.107076 2 C pz 72 -0.107148 3 C s
9 0.103124 1 O pz 67 0.100292 3 C pz
Vector 23 Occ=2.000000D+00 E=-4.842305D-01
MO Center= 4.1D-02, 1.3D-01, -4.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.173819 2 C s 97 0.149629 4 O s
95 0.140540 4 O py 93 0.137920 4 O s
65 0.129791 3 C px 211 -0.114920 8 C py
124 -0.112440 5 C py 74 0.108664 3 C py
130 -0.106979 5 C s 152 0.105365 6 C px
Vector 24 Occ=2.000000D+00 E=-4.725869D-01
MO Center= 3.0D-01, -2.4D-01, -8.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.144611 7 C py 7 0.123718 1 O px
36 -0.119358 2 C px 122 0.119053 5 C s
302 -0.119595 12 H s 269 0.114699 10 C py
210 0.104414 8 C px 178 0.102433 7 C py
332 0.097667 15 H s 239 0.090574 9 C px
Vector 25 Occ=2.000000D+00 E=-4.613327D-01
MO Center= 4.2D-01, 1.9D-01, -3.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.150786 9 C py 153 0.146017 6 C py
94 0.127143 4 O px 211 -0.120922 8 C py
124 -0.116019 5 C py 181 -0.112546 7 C px
97 -0.108041 4 O s 236 0.106590 9 C py
122 -0.103975 5 C s 149 0.102126 6 C py
Vector 26 Occ=2.000000D+00 E=-4.483862D-01
MO Center= 1.3D+00, 5.0D-01, -9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.155732 9 C px 152 0.152381 6 C px
322 -0.133565 14 H s 352 0.127604 17 H s
269 -0.124081 10 C py 182 -0.122497 7 C py
153 -0.121226 6 C py 235 0.109059 9 C px
240 -0.107047 9 C py 148 0.106424 6 C px
Vector 27 Occ=2.000000D+00 E=-4.324580D-01
MO Center= -1.0D+00, -2.1D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.160740 1 O px 94 -0.154037 4 O px
97 0.152390 4 O s 95 0.148928 4 O py
36 -0.124717 2 C px 11 0.120798 1 O px
65 0.118725 3 C px 217 0.118571 8 C s
66 -0.116247 3 C py 302 -0.113656 12 H s
Vector 28 Occ=2.000000D+00 E=-4.111504D-01
MO Center= -4.6D-01, -6.7D-02, 8.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.177005 4 O pz 100 0.150925 4 O pz
125 0.147190 5 C pz 67 0.141226 3 C pz
92 0.120599 4 O pz 9 -0.116393 1 O pz
154 0.109050 6 C pz 38 -0.107375 2 C pz
270 0.105792 10 C pz 13 -0.098858 1 O pz
Vector 29 Occ=2.000000D+00 E=-3.874028D-01
MO Center= 1.3D+00, 3.6D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.141851 8 C px 181 -0.132358 7 C px
239 -0.130473 9 C px 342 0.128070 16 H s
152 0.124586 6 C px 268 0.120032 10 C px
341 0.110118 16 H s 8 -0.103805 1 O py
206 0.099860 8 C px 177 -0.094771 7 C px
Vector 30 Occ=2.000000D+00 E=-3.800203D-01
MO Center= 2.6D-01, 4.1D-01, 2.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.218948 4 O pz 100 0.187274 4 O pz
92 0.149103 4 O pz 67 0.130752 3 C pz
241 -0.130375 9 C pz 183 -0.124034 7 C pz
212 -0.123263 8 C pz 270 -0.097037 10 C pz
63 0.088818 3 C pz 245 -0.087527 9 C pz
Vector 31 Occ=2.000000D+00 E=-3.710418D-01
MO Center= 8.9D-01, 4.1D-01, -7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.135559 8 C py 124 0.131406 5 C py
182 0.123712 7 C py 153 -0.121907 6 C py
322 -0.122078 14 H s 240 0.116037 9 C py
269 -0.108589 10 C py 352 -0.106495 17 H s
8 0.101862 1 O py 321 -0.102202 14 H s
Vector 32 Occ=2.000000D+00 E=-3.553791D-01
MO Center= -1.8D+00, -8.5D-01, 3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.252631 1 O py 12 0.200896 1 O py
10 -0.183693 1 O s 4 0.176384 1 O py
72 -0.137983 3 C s 94 0.135636 4 O px
217 0.131913 8 C s 6 -0.127398 1 O s
98 0.117414 4 O px 7 0.116553 1 O px
Vector 33 Occ=2.000000D+00 E=-2.969393D-01
MO Center= -2.1D+00, -8.4D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.297427 1 O pz 13 0.270303 1 O pz
5 0.204653 1 O pz 95 -0.146591 4 O py
99 -0.143947 4 O py 94 -0.133670 4 O px
98 -0.129371 4 O px 313 -0.112835 13 H s
312 -0.110572 13 H s 302 0.103512 12 H s
Vector 34 Occ=2.000000D+00 E=-2.829306D-01
MO Center= 6.9D-01, 4.7D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.189900 7 C pz 270 -0.185844 10 C pz
125 -0.160088 5 C pz 187 0.156736 7 C pz
274 -0.157193 10 C pz 212 0.151009 8 C pz
94 0.126818 4 O px 179 0.124806 7 C pz
129 -0.124121 5 C pz 216 0.123680 8 C pz
Vector 35 Occ=2.000000D+00 E=-2.802330D-01
MO Center= 1.3D+00, 5.1D-01, -9.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.222640 6 C pz 241 -0.222429 9 C pz
245 -0.186344 9 C pz 158 0.181243 6 C pz
150 0.146137 6 C pz 237 -0.146443 9 C pz
125 0.134447 5 C pz 43 -0.120632 2 C s
212 -0.120934 8 C pz 129 0.107509 5 C pz
Vector 36 Occ=2.000000D+00 E=-2.731902D-01
MO Center= -1.6D+00, -4.2D-01, 1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.235546 2 C s 9 0.228329 1 O pz
13 0.215334 1 O pz 130 -0.202471 5 C s
95 0.183216 4 O py 99 0.175911 4 O py
94 0.165959 4 O px 98 0.163195 4 O px
5 0.157372 1 O pz 74 0.134318 3 C py
Vector 37 Occ=0.000000D+00 E=-8.236947D-02
MO Center= 9.7D-02, 2.8D-01, 4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.291534 3 C pz 133 0.285326 5 C pz
216 0.235263 8 C pz 67 0.233272 3 C pz
100 -0.221168 4 O pz 162 -0.213173 6 C pz
96 -0.199844 4 O pz 220 0.192631 8 C pz
278 -0.186972 10 C pz 212 0.178920 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.667624D-02
MO Center= 1.5D+00, 4.9D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.478689 10 C pz 249 0.442061 9 C pz
191 -0.400294 7 C pz 162 0.338271 6 C pz
274 -0.313084 10 C pz 187 -0.306828 7 C pz
245 0.304023 9 C pz 158 0.296572 6 C pz
43 -0.258479 2 C s 183 -0.209155 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.602895D-02
MO Center= 2.3D+00, -5.8D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.486811 2 C s 131 4.329284 5 C px
217 3.761705 8 C s 130 3.348704 5 C s
159 -2.212833 6 C s 246 -2.062907 9 C s
72 2.047457 3 C s 354 -1.951715 17 H s
247 1.340159 9 C px 188 -1.325806 7 C s
Vector 40 Occ=0.000000D+00 E=-8.687412D-04
MO Center= 1.4D+00, 2.0D-02, 1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.835756 2 C s 188 -2.354556 7 C s
344 2.242483 16 H s 218 -1.853461 8 C px
334 1.699424 15 H s 277 -1.507294 10 C py
364 -1.499504 18 H s 159 -1.335204 6 C s
314 -1.334511 13 H s 131 1.167858 5 C px
Vector 41 Occ=0.000000D+00 E= 4.712618D-03
MO Center= 8.2D-01, 4.1D-01, 8.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.954631 9 C s 217 -2.357006 8 C s
334 2.351203 15 H s 354 -2.215386 17 H s
275 1.912908 10 C s 324 1.835074 14 H s
190 -1.702520 7 C py 219 1.646490 8 C py
247 1.642098 9 C px 188 -1.591776 7 C s
Vector 42 Occ=0.000000D+00 E= 1.293194D-02
MO Center= 1.2D+00, 4.5D-01, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.444504 5 C s 344 2.107850 16 H s
246 -2.028908 9 C s 218 -1.877427 8 C px
131 1.783599 5 C px 334 -1.691577 15 H s
217 1.544151 8 C s 190 1.512222 7 C py
72 1.441200 3 C s 277 -1.373173 10 C py
Vector 43 Occ=0.000000D+00 E= 2.141280D-02
MO Center= -9.8D-01, -1.9D-01, 5.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.675572 18 H s 277 2.854404 10 C py
130 -2.696915 5 C s 246 2.594068 9 C s
334 2.577505 15 H s 72 -2.503009 3 C s
131 -2.123140 5 C px 344 -2.114867 16 H s
73 -2.060582 3 C px 190 -1.863680 7 C py
Vector 44 Occ=0.000000D+00 E= 2.472064D-02
MO Center= 1.3D-01, -1.1D+00, 6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.603659 2 C s 314 -3.616942 13 H s
304 3.132081 12 H s 130 -2.844761 5 C s
218 2.378987 8 C px 344 -2.327395 16 H s
46 2.079879 2 C pz 217 -1.951390 8 C s
73 1.573033 3 C px 354 1.562565 17 H s
Vector 45 Occ=0.000000D+00 E= 2.814978D-02
MO Center= 1.4D+00, -1.0D-01, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -5.300912 9 C s 130 5.052337 5 C s
354 -4.409168 17 H s 161 4.372802 6 C py
324 -4.166630 14 H s 131 4.141282 5 C px
248 -3.998398 9 C py 344 3.563225 16 H s
72 3.321994 3 C s 218 -3.286051 8 C px
Vector 46 Occ=0.000000D+00 E= 4.094643D-02
MO Center= 2.9D-01, 9.6D-02, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.168485 9 C s 130 -8.735246 5 C s
72 -7.960177 3 C s 131 -7.569114 5 C px
161 -5.499094 6 C py 159 4.231406 6 C s
188 4.030113 7 C s 275 3.553068 10 C s
43 -3.378529 2 C s 73 -2.900206 3 C px
Vector 47 Occ=0.000000D+00 E= 5.169461D-02
MO Center= 9.1D-01, 1.3D+00, -3.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.666918 5 C s 217 11.701895 8 C s
188 -8.593562 7 C s 159 -6.693411 6 C s
190 6.714308 7 C py 334 -5.967322 15 H s
131 5.612777 5 C px 72 5.250095 3 C s
43 -5.026836 2 C s 275 -4.900449 10 C s
Vector 48 Occ=0.000000D+00 E= 5.866219D-02
MO Center= 1.5D+00, 2.4D-01, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.011839 5 C s 364 -2.873188 18 H s
188 -2.731472 7 C s 43 -2.483171 2 C s
277 -2.159283 10 C py 314 2.099831 13 H s
354 2.004105 17 H s 72 1.835675 3 C s
131 1.460944 5 C px 248 1.420598 9 C py
Vector 49 Occ=0.000000D+00 E= 6.223397D-02
MO Center= 1.6D-01, -9.9D-01, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.816054 2 C s 364 7.140676 18 H s
354 -5.140432 17 H s 248 -4.367811 9 C py
217 4.294409 8 C s 304 -4.277267 12 H s
275 -4.169104 10 C s 277 4.096336 10 C py
159 -2.810134 6 C s 130 -2.202872 5 C s
Vector 50 Occ=0.000000D+00 E= 7.357425D-02
MO Center= -2.5D-01, -8.6D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.035214 2 C s 131 12.679722 5 C px
159 -7.068898 6 C s 246 -6.691849 9 C s
74 6.426127 3 C py 45 5.284450 2 C py
188 -5.146121 7 C s 73 4.475236 3 C px
130 4.317486 5 C s 72 3.563543 3 C s
Vector 51 Occ=0.000000D+00 E= 7.926955D-02
MO Center= 8.9D-01, 2.5D-01, -6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.182728 2 C s 131 7.905682 5 C px
246 -4.625000 9 C s 74 4.016450 3 C py
72 3.262267 3 C s 159 -2.939230 6 C s
73 2.807408 3 C px 188 -2.623927 7 C s
45 2.588209 2 C py 130 2.330567 5 C s
Vector 52 Occ=0.000000D+00 E= 9.673110D-02
MO Center= 1.6D+00, -4.5D-01, -8.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.745022 5 C px 43 14.847208 2 C s
130 13.361414 5 C s 217 12.916024 8 C s
159 -10.639071 6 C s 246 -9.581462 9 C s
72 8.487111 3 C s 188 -8.102725 7 C s
73 7.506545 3 C px 277 -5.927010 10 C py
Vector 53 Occ=0.000000D+00 E= 9.817070D-02
MO Center= 6.5D-01, -2.0D-01, 9.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.311834 8 C s 159 -6.994076 6 C s
275 -6.852815 10 C s 218 -4.434320 8 C px
130 3.982751 5 C s 188 -3.920726 7 C s
248 -3.631905 9 C py 190 3.252390 7 C py
344 3.261607 16 H s 364 3.175773 18 H s
Vector 54 Occ=0.000000D+00 E= 1.007560D-01
MO Center= -9.3D-01, -4.0D-01, 1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.700915 8 C s 130 9.226816 5 C s
248 -7.711086 9 C py 275 -7.625732 10 C s
73 -4.977798 3 C px 276 -4.956623 10 C px
160 -4.412023 6 C px 354 -4.147772 17 H s
131 3.502542 5 C px 218 -3.220186 8 C px
Vector 55 Occ=0.000000D+00 E= 1.039618D-01
MO Center= 1.0D+00, 3.1D-01, -5.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.009128 8 C s 159 -11.606739 6 C s
275 -8.389765 10 C s 188 -7.740168 7 C s
218 -7.475433 8 C px 43 7.196348 2 C s
344 6.537054 16 H s 130 5.916415 5 C s
131 5.868225 5 C px 73 5.701343 3 C px
Vector 56 Occ=0.000000D+00 E= 1.089228D-01
MO Center= 1.9D+00, 8.5D-01, -1.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.891671 7 C s 334 6.414368 15 H s
72 6.336977 3 C s 130 5.880282 5 C s
218 -5.894095 8 C px 277 -5.869262 10 C py
190 -5.401689 7 C py 247 4.848861 9 C px
344 4.618673 16 H s 364 -4.024753 18 H s
Vector 57 Occ=0.000000D+00 E= 1.132237D-01
MO Center= 9.6D-01, 3.6D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.588656 5 C s 72 10.619409 3 C s
246 -10.070946 9 C s 188 -7.517002 7 C s
131 7.033418 5 C px 217 6.949987 8 C s
218 -6.633065 8 C px 344 5.298719 16 H s
161 5.264153 6 C py 159 -4.843272 6 C s
Vector 58 Occ=0.000000D+00 E= 1.148789D-01
MO Center= 2.1D+00, 1.5D-01, -4.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.119655 5 C s 190 8.126394 7 C py
354 7.720026 17 H s 334 -6.593877 15 H s
248 6.261567 9 C py 132 6.198249 5 C py
277 -5.938292 10 C py 217 5.845086 8 C s
364 -5.792337 18 H s 188 -5.597743 7 C s
Vector 59 Occ=0.000000D+00 E= 1.191454D-01
MO Center= 8.6D-01, -1.7D-01, -1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.175108 7 C s 246 -13.494188 9 C s
219 -11.625944 8 C py 364 9.593362 18 H s
275 -8.491252 10 C s 277 8.437011 10 C py
248 -7.841501 9 C py 324 -6.561152 14 H s
159 4.987878 6 C s 217 4.708963 8 C s
Vector 60 Occ=0.000000D+00 E= 1.246988D-01
MO Center= 1.5D+00, 3.5D-04, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.293230 9 C s 130 -8.216076 5 C s
248 6.009720 9 C py 72 -5.966358 3 C s
131 -5.155219 5 C px 161 -5.156932 6 C py
217 -4.460206 8 C s 275 4.403853 10 C s
354 3.852855 17 H s 219 3.677765 8 C py
Vector 61 Occ=0.000000D+00 E= 1.288224D-01
MO Center= 1.1D+00, 1.9D-01, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.241096 8 C s 188 -14.735213 7 C s
130 13.477759 5 C s 218 -10.593170 8 C px
43 -9.977726 2 C s 159 -9.796935 6 C s
190 8.514771 7 C py 246 7.022363 9 C s
73 -6.009370 3 C px 276 -5.905702 10 C px
Vector 62 Occ=0.000000D+00 E= 1.318641D-01
MO Center= 3.1D-01, -6.0D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.491718 8 C s 130 18.035129 5 C s
43 -15.940721 2 C s 246 -13.669011 9 C s
275 -11.325819 10 C s 248 -9.745623 9 C py
218 -8.569623 8 C px 219 -7.745586 8 C py
72 6.965553 3 C s 131 6.793774 5 C px
Vector 63 Occ=0.000000D+00 E= 1.375155D-01
MO Center= -1.3D-01, -8.0D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.554655 9 C s 217 8.477653 8 C s
161 -7.427648 6 C py 304 -6.914846 12 H s
72 -6.015401 3 C s 190 5.977200 7 C py
73 -5.641505 3 C px 189 -5.190021 7 C px
314 5.092824 13 H s 131 -4.909103 5 C px
Vector 64 Occ=0.000000D+00 E= 1.415359D-01
MO Center= 6.9D-02, 5.7D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.313261 8 C s 159 -11.241968 6 C s
275 -10.886704 10 C s 190 8.539128 7 C py
161 -7.934546 6 C py 189 -7.847909 7 C px
72 -7.593833 3 C s 188 -7.224288 7 C s
246 6.745419 9 C s 276 -5.985773 10 C px
Vector 65 Occ=0.000000D+00 E= 1.485899D-01
MO Center= 2.8D-01, 1.2D+00, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.075603 2 C s 246 -17.718650 9 C s
217 -16.897332 8 C s 74 15.103094 3 C py
73 13.362692 3 C px 131 13.246375 5 C px
161 13.075332 6 C py 190 -11.651164 7 C py
188 10.351573 7 C s 324 -9.153078 14 H s
Vector 66 Occ=0.000000D+00 E= 1.536872D-01
MO Center= 2.3D-02, -3.5D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.005004 8 C s 43 10.520567 2 C s
275 -7.545402 10 C s 159 -6.858052 6 C s
248 -6.322195 9 C py 304 5.950296 12 H s
246 -5.915093 9 C s 131 5.350175 5 C px
133 -5.084510 5 C pz 74 4.477376 3 C py
Vector 67 Occ=0.000000D+00 E= 1.584171D-01
MO Center= 2.7D-01, 2.7D-01, -6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.989502 8 C s 43 4.999935 2 C s
75 -4.756031 3 C pz 159 -4.079348 6 C s
246 -4.074310 9 C s 275 -4.083602 10 C s
133 3.671450 5 C pz 46 3.533458 2 C pz
278 -3.537702 10 C pz 131 3.250332 5 C px
Vector 68 Occ=0.000000D+00 E= 1.635776D-01
MO Center= 6.0D-02, -6.8D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.488979 8 C s 43 8.406974 2 C s
131 6.723323 5 C px 159 -6.131055 6 C s
248 -5.999952 9 C py 275 -5.570638 10 C s
277 5.389762 10 C py 161 4.824300 6 C py
188 -4.690218 7 C s 44 4.619527 2 C px
Vector 69 Occ=0.000000D+00 E= 1.668147D-01
MO Center= 8.4D-01, 6.9D-01, -1.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.900054 2 C s 246 -19.592812 9 C s
188 16.859078 7 C s 219 -11.465667 8 C py
131 11.034328 5 C px 73 10.686484 3 C px
189 10.175214 7 C px 217 -9.728980 8 C s
74 9.370727 3 C py 334 -6.931372 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706839D-01
MO Center= 6.4D-01, -1.1D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.498887 8 C s 246 -20.107681 9 C s
275 -17.530256 10 C s 188 13.475825 7 C s
219 -12.172124 8 C py 247 -10.511227 9 C px
248 -8.974715 9 C py 43 8.505312 2 C s
159 -8.489059 6 C s 74 6.333144 3 C py
Vector 71 Occ=0.000000D+00 E= 1.749504D-01
MO Center= -4.2D-01, -1.3D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.147461 2 C s 217 12.511182 8 C s
246 -12.271029 9 C s 74 12.021915 3 C py
159 -10.811443 6 C s 131 9.755370 5 C px
73 8.341334 3 C px 275 -8.263247 10 C s
44 4.703198 2 C px 161 4.544261 6 C py
Vector 72 Occ=0.000000D+00 E= 1.833096D-01
MO Center= 7.7D-01, -9.8D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.733430 8 C s 188 -24.228737 7 C s
246 19.673418 9 C s 43 -14.611279 2 C s
364 13.850615 18 H s 159 -13.090326 6 C s
130 12.041673 5 C s 218 -11.825378 8 C px
219 11.382613 8 C py 189 -9.780800 7 C px
Vector 73 Occ=0.000000D+00 E= 1.858346D-01
MO Center= -2.5D-01, 4.4D-02, 6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -43.171476 7 C s 130 41.898497 5 C s
72 34.387326 3 C s 43 -18.600232 2 C s
132 16.884222 5 C py 276 16.456277 10 C px
248 14.355913 9 C py 277 -13.198187 10 C py
131 12.847726 5 C px 160 10.324746 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002711D-01
MO Center= 5.6D-01, 9.3D-02, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 36.740179 9 C s 217 -26.778724 8 C s
275 24.742103 10 C s 219 21.932208 8 C py
130 -17.409937 5 C s 188 -17.236038 7 C s
248 17.107339 9 C py 43 10.975020 2 C s
189 -10.526769 7 C px 72 -10.031242 3 C s
Vector 75 Occ=0.000000D+00 E= 2.092277D-01
MO Center= 4.3D-01, -5.4D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 53.723359 5 C s 246 -49.890989 9 C s
72 40.039630 3 C s 131 26.699114 5 C px
217 23.820256 8 C s 161 20.049215 6 C py
43 -19.118559 2 C s 189 17.516833 7 C px
219 -16.151420 8 C py 275 -15.820483 10 C s
Vector 76 Occ=0.000000D+00 E= 2.144116D-01
MO Center= 1.1D+00, 1.9D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.468989 8 C s 275 -28.385453 10 C s
159 -21.983265 6 C s 246 -21.684031 9 C s
130 15.623835 5 C s 248 -11.721875 9 C py
219 -10.502180 8 C py 131 10.068393 5 C px
247 -9.088448 9 C px 218 -7.488323 8 C px
Vector 77 Occ=0.000000D+00 E= 2.186238D-01
MO Center= 3.3D-01, -5.2D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.819164 5 C s 246 -29.121215 9 C s
217 22.384348 8 C s 131 21.612528 5 C px
72 17.856015 3 C s 275 -13.176151 10 C s
248 -12.639099 9 C py 219 -12.403131 8 C py
189 10.240886 7 C px 161 8.020648 6 C py
Vector 78 Occ=0.000000D+00 E= 2.215723D-01
MO Center= -7.5D-01, -1.9D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.144624 8 C s 159 -31.792309 6 C s
188 -25.088447 7 C s 43 23.523584 2 C s
275 -19.554605 10 C s 131 15.970240 5 C px
189 -14.886578 7 C px 190 13.513678 7 C py
218 -11.975665 8 C px 160 -10.643184 6 C px
Vector 79 Occ=0.000000D+00 E= 2.259875D-01
MO Center= -1.5D-01, -3.2D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.241950 2 C s 131 41.136683 5 C px
188 -40.742926 7 C s 159 -38.895520 6 C s
74 29.402946 3 C py 73 22.477931 3 C px
219 18.450682 8 C py 247 17.128179 9 C px
130 14.974552 5 C s 45 13.608700 2 C py
Vector 80 Occ=0.000000D+00 E= 2.393606D-01
MO Center= -2.0D-01, 5.1D-02, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.419629 3 C s 246 -20.432876 9 C s
130 19.873427 5 C s 217 -19.778852 8 C s
43 -17.640955 2 C s 189 14.713089 7 C px
74 -12.295262 3 C py 159 11.582445 6 C s
73 -9.557496 3 C px 219 -9.209430 8 C py
Vector 81 Occ=0.000000D+00 E= 2.622738D-01
MO Center= 2.7D-01, 1.9D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.328637 8 C s 188 -16.396624 7 C s
190 16.441661 7 C py 159 -15.223480 6 C s
130 10.558673 5 C s 275 -10.300814 10 C s
132 9.635873 5 C py 218 -9.502849 8 C px
246 8.890493 9 C s 161 -7.578065 6 C py
Vector 82 Occ=0.000000D+00 E= 2.632885D-01
MO Center= 6.8D-01, -1.2D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.423863 7 C s 246 -25.468559 9 C s
219 -19.685607 8 C py 275 -15.073691 10 C s
248 -12.905245 9 C py 247 -12.192872 9 C px
277 11.302908 10 C py 189 10.436976 7 C px
218 9.146813 8 C px 217 7.542766 8 C s
Vector 83 Occ=0.000000D+00 E= 2.657267D-01
MO Center= 8.4D-02, -8.7D-02, 6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 54.470410 7 C s 246 -34.685476 9 C s
219 -29.457117 8 C py 248 -20.500963 9 C py
275 -17.782481 10 C s 130 -17.046634 5 C s
247 -16.615304 9 C px 189 13.704580 7 C px
277 12.904980 10 C py 159 11.941124 6 C s
Vector 84 Occ=0.000000D+00 E= 2.736930D-01
MO Center= 3.9D-01, -4.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.079884 8 C s 43 -31.268849 2 C s
246 24.086899 9 C s 276 -19.218624 10 C px
73 -16.613156 3 C px 72 -15.854980 3 C s
189 -15.734918 7 C px 275 -14.807426 10 C s
248 -14.570816 9 C py 161 -12.561094 6 C py
Vector 85 Occ=0.000000D+00 E= 2.762011D-01
MO Center= -4.1D-01, -1.8D-02, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.394351 3 C s 217 -29.974802 8 C s
130 25.713900 5 C s 246 -24.819514 9 C s
188 -23.828561 7 C s 161 21.284610 6 C py
131 20.888204 5 C px 73 19.724529 3 C px
276 19.000402 10 C px 247 15.771849 9 C px
Vector 86 Occ=0.000000D+00 E= 2.823853D-01
MO Center= -2.3D-01, 3.1D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.699655 2 C s 130 -20.081599 5 C s
217 -19.138096 8 C s 246 13.690423 9 C s
219 10.635172 8 C py 72 -8.647391 3 C s
161 -8.640095 6 C py 275 8.660300 10 C s
74 7.927144 3 C py 218 7.654588 8 C px
Vector 87 Occ=0.000000D+00 E= 2.914906D-01
MO Center= 1.0D+00, 2.3D-01, -2.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.966785 7 C s 159 -16.617435 6 C s
43 16.317773 2 C s 247 14.411746 9 C px
73 12.642673 3 C px 218 -11.879019 8 C px
72 11.285572 3 C s 130 10.328408 5 C s
131 9.685925 5 C px 74 8.790737 3 C py
Vector 88 Occ=0.000000D+00 E= 3.043885D-01
MO Center= -1.2D+00, 1.5D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.082287 8 C s 43 -31.005242 2 C s
246 22.104019 9 C s 73 -19.679344 3 C px
276 -18.610020 10 C px 72 -18.495424 3 C s
74 -18.488465 3 C py 131 -16.894488 5 C px
161 -14.693141 6 C py 190 14.639191 7 C py
Vector 89 Occ=0.000000D+00 E= 3.074186D-01
MO Center= -1.5D+00, -4.3D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.452050 8 C s 246 -16.291761 9 C s
275 -11.533993 10 C s 219 -9.352637 8 C py
130 9.285778 5 C s 248 -7.624943 9 C py
131 6.763788 5 C px 72 4.908817 3 C s
159 -4.733860 6 C s 39 4.666852 2 C s
Vector 90 Occ=0.000000D+00 E= 3.127526D-01
MO Center= -1.2D+00, -8.6D-01, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.872057 2 C s 246 -26.374846 9 C s
74 17.410430 3 C py 131 16.437201 5 C px
73 14.080804 3 C px 72 10.399078 3 C s
276 8.993984 10 C px 159 -8.904539 6 C s
161 8.478279 6 C py 190 -8.264139 7 C py
Vector 91 Occ=0.000000D+00 E= 3.189594D-01
MO Center= -4.1D-02, 8.6D-02, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.722090 7 C s 130 21.009227 5 C s
72 16.557100 3 C s 190 12.256243 7 C py
131 12.193995 5 C px 248 10.252827 9 C py
159 -10.192682 6 C s 276 7.659782 10 C px
334 -7.169952 15 H s 246 -6.961272 9 C s
Vector 92 Occ=0.000000D+00 E= 3.225528D-01
MO Center= -4.4D-01, 4.1D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 19.723528 3 C py 130 -18.633577 5 C s
43 15.798294 2 C s 72 -12.485677 3 C s
132 -10.770721 5 C py 218 9.389622 8 C px
188 8.130947 7 C s 189 -7.536210 7 C px
73 6.208644 3 C px 160 6.116097 6 C px
Vector 93 Occ=0.000000D+00 E= 3.350207D-01
MO Center= 8.1D-01, 6.4D-01, 3.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.081651 8 C s 248 -24.772177 9 C py
188 21.201184 7 C s 275 -20.321299 10 C s
246 -16.496450 9 C s 276 -15.094886 10 C px
160 -13.534824 6 C px 277 12.042125 10 C py
132 -11.668330 5 C py 219 -11.505549 8 C py
Vector 94 Occ=0.000000D+00 E= 3.416287D-01
MO Center= 3.9D-01, 3.6D-01, -8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.955804 8 C s 72 -18.870026 3 C s
159 -17.975648 6 C s 218 -17.563528 8 C px
246 16.962060 9 C s 276 -15.508867 10 C px
190 14.478066 7 C py 161 -13.237720 6 C py
275 -13.195007 10 C s 189 -11.116237 7 C px
Vector 95 Occ=0.000000D+00 E= 3.518558D-01
MO Center= 9.2D-02, 2.5D-02, 9.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.220397 2 C s 74 22.471213 3 C py
130 -21.895425 5 C s 73 18.549734 3 C px
217 -16.985733 8 C s 132 -10.459452 5 C py
161 10.391517 6 C py 276 9.435832 10 C px
190 -8.127434 7 C py 188 7.567277 7 C s
Vector 96 Occ=0.000000D+00 E= 3.628378D-01
MO Center= -8.8D-01, -4.0D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.699416 8 C s 72 -27.968384 3 C s
43 -22.592647 2 C s 276 -21.791555 10 C px
73 -19.862016 3 C px 74 -18.895656 3 C py
246 18.157666 9 C s 160 -17.716153 6 C px
161 -15.639001 6 C py 275 -14.788443 10 C s
Vector 97 Occ=0.000000D+00 E= 3.756135D-01
MO Center= -3.4D-01, -2.7D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.754528 2 C s 217 13.537274 8 C s
159 -10.783557 6 C s 74 9.701142 3 C py
131 7.025671 5 C px 73 6.396405 3 C px
190 6.123555 7 C py 126 -5.402523 5 C s
72 -4.968429 3 C s 68 4.928695 3 C s
Vector 98 Occ=0.000000D+00 E= 3.936664D-01
MO Center= -1.5D+00, -6.8D-01, -4.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.978314 5 C s 217 19.234304 8 C s
246 -16.738829 9 C s 14 14.243306 1 O s
43 -13.912021 2 C s 72 12.331437 3 C s
188 -10.563239 7 C s 364 -9.881854 18 H s
159 -9.369075 6 C s 275 -9.331274 10 C s
Vector 99 Occ=0.000000D+00 E= 4.068205D-01
MO Center= -1.1D+00, -5.5D-01, 6.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.657701 2 C s 131 22.589099 5 C px
74 19.198661 3 C py 159 -17.837564 6 C s
217 16.108802 8 C s 73 14.170702 3 C px
246 -13.285734 9 C s 275 -10.704837 10 C s
14 -7.284670 1 O s 45 6.725762 2 C py
Vector 100 Occ=0.000000D+00 E= 4.100787D-01
MO Center= 4.6D-01, 2.9D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.223024 5 C s 72 21.784986 3 C s
246 -21.050470 9 C s 131 18.406017 5 C px
161 14.235502 6 C py 188 -11.416099 7 C s
217 11.320608 8 C s 43 -9.656887 2 C s
248 -7.959953 9 C py 247 7.032977 9 C px
Vector 101 Occ=0.000000D+00 E= 4.309129D-01
MO Center= 1.0D+00, 3.1D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.210554 2 C s 246 -9.577392 9 C s
131 6.868783 5 C px 271 5.371401 10 C s
276 5.035004 10 C px 188 4.655659 7 C s
155 -4.351687 6 C s 132 4.268518 5 C py
213 -4.182407 8 C s 184 -4.159313 7 C s
Vector 102 Occ=0.000000D+00 E= 4.365467D-01
MO Center= 1.7D+00, 4.1D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.479683 8 C s 276 -10.420744 10 C px
43 -9.746092 2 C s 72 -9.709610 3 C s
275 -7.770089 10 C s 188 7.553385 7 C s
160 -7.206105 6 C px 74 -6.912273 3 C py
73 -6.306096 3 C px 242 6.249018 9 C s
Vector 103 Occ=0.000000D+00 E= 4.421768D-01
MO Center= 1.1D+00, 4.4D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.568562 8 C s 43 10.192711 2 C s
130 -7.731584 5 C s 74 6.745833 3 C py
364 5.028145 18 H s 126 4.678905 5 C s
275 4.385722 10 C s 73 4.093722 3 C px
155 3.624395 6 C s 248 3.606222 9 C py
Vector 104 Occ=0.000000D+00 E= 4.522377D-01
MO Center= 7.4D-01, 4.4D-01, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.532278 5 C px 217 5.596861 8 C s
14 -4.872058 1 O s 74 -4.844184 3 C py
73 -4.383316 3 C px 101 4.403230 4 O s
132 4.358454 5 C py 246 -4.069395 9 C s
155 -3.997303 6 C s 39 3.887048 2 C s
Vector 105 Occ=0.000000D+00 E= 4.687221D-01
MO Center= -2.9D-01, -1.4D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.162143 2 C s 130 -10.742043 5 C s
246 10.454312 9 C s 72 -7.680559 3 C s
74 7.338582 3 C py 219 7.102538 8 C py
39 6.252928 2 C s 189 -6.222542 7 C px
101 -5.773186 4 O s 248 5.640961 9 C py
Vector 106 Occ=0.000000D+00 E= 4.706554D-01
MO Center= -1.3D+00, -1.2D+00, 3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.941210 2 C s 217 -10.673693 8 C s
130 -8.487500 5 C s 188 7.897639 7 C s
74 6.755413 3 C py 73 6.258712 3 C px
246 -5.744725 9 C s 304 5.398318 12 H s
45 5.206512 2 C py 218 4.702795 8 C px
Vector 107 Occ=0.000000D+00 E= 4.847198D-01
MO Center= 6.4D-01, 5.9D-01, 1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.843613 5 C s 43 -25.247430 2 C s
72 19.817290 3 C s 188 -13.120354 7 C s
246 -10.974757 9 C s 74 -9.302734 3 C py
189 8.269622 7 C px 277 -7.651011 10 C py
160 6.728802 6 C px 364 -6.536397 18 H s
Vector 108 Occ=0.000000D+00 E= 4.925527D-01
MO Center= 5.9D-01, -2.6D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 13.720167 5 C px 72 12.739759 3 C s
246 -12.237445 9 C s 130 11.044821 5 C s
217 -9.080278 8 C s 271 -8.708055 10 C s
161 8.616022 6 C py 277 -7.933172 10 C py
43 7.763503 2 C s 275 7.773797 10 C s
Vector 109 Occ=0.000000D+00 E= 4.967923D-01
MO Center= 8.1D-01, -6.8D-02, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.735618 8 C s 275 -13.029337 10 C s
188 9.084158 7 C s 276 -8.460173 10 C px
248 -8.307915 9 C py 43 -7.018018 2 C s
247 -6.478082 9 C px 242 5.914128 9 C s
219 -5.827280 8 C py 246 -5.438971 9 C s
Vector 110 Occ=0.000000D+00 E= 5.066462D-01
MO Center= 2.6D-01, -5.1D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.508255 8 C s 39 9.247744 2 C s
271 8.341488 10 C s 68 -7.777885 3 C s
74 -7.182631 3 C py 275 -6.164171 10 C s
190 6.086104 7 C py 132 5.766993 5 C py
130 5.728284 5 C s 242 -5.720756 9 C s
Vector 111 Occ=0.000000D+00 E= 5.141039D-01
MO Center= 1.1D+00, 6.6D-01, -8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.040577 7 C s 130 -16.592283 5 C s
43 15.215274 2 C s 217 -11.145416 8 C s
74 10.081952 3 C py 132 -7.936475 5 C py
184 -7.403316 7 C s 213 7.191590 8 C s
246 -7.110782 9 C s 219 -7.001475 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156069D-01
MO Center= 2.1D+00, 5.0D-01, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.431093 7 C s 130 -7.988842 5 C s
43 5.654524 2 C s 217 -5.349671 8 C s
74 4.237326 3 C py 72 -3.593007 3 C s
132 -3.608425 5 C py 246 -3.572856 9 C s
219 -3.441373 8 C py 73 2.844108 3 C px
Vector 113 Occ=0.000000D+00 E= 5.184838D-01
MO Center= 3.9D-01, 1.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.169600 8 C s 39 4.875091 2 C s
190 3.586344 7 C py 43 3.566800 2 C s
246 2.996332 9 C s 68 -2.832779 3 C s
248 -2.541011 9 C py 213 2.297618 8 C s
189 -2.134978 7 C px 155 2.094620 6 C s
Vector 114 Occ=0.000000D+00 E= 5.359544D-01
MO Center= 4.5D-01, 2.4D-01, 8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.719274 9 C s 39 3.588125 2 C s
73 -3.159717 3 C px 14 -2.631744 1 O s
43 2.562842 2 C s 219 2.100902 8 C py
314 -2.090517 13 H s 189 -2.034091 7 C px
217 1.948054 8 C s 188 -1.651030 7 C s
Vector 115 Occ=0.000000D+00 E= 5.539734D-01
MO Center= -5.5D-01, -9.9D-01, -2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.777602 2 C s 131 12.329160 5 C px
246 -11.521457 9 C s 39 9.379607 2 C s
74 7.837065 3 C py 73 7.261271 3 C px
72 7.174591 3 C s 276 5.450686 10 C px
161 5.280884 6 C py 159 -5.237280 6 C s
Vector 116 Occ=0.000000D+00 E= 5.627150D-01
MO Center= 6.8D-01, 2.5D-01, 8.2D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.422621 7 C s 43 4.145494 2 C s
246 -3.739740 9 C s 304 3.705552 12 H s
75 -3.176326 3 C pz 46 3.079341 2 C pz
73 2.463349 3 C px 133 2.423406 5 C pz
45 2.392961 2 C py 219 -2.304800 8 C py
Vector 117 Occ=0.000000D+00 E= 5.787593D-01
MO Center= -8.7D-01, -7.7D-02, 2.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.495865 3 C s 217 -17.247649 8 C s
43 -14.412738 2 C s 246 -13.524862 9 C s
130 12.467886 5 C s 159 9.814922 6 C s
161 9.006621 6 C py 189 8.864336 7 C px
190 -7.765638 7 C py 275 6.437422 10 C s
Vector 118 Occ=0.000000D+00 E= 5.828716D-01
MO Center= -9.4D-01, -6.9D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.286762 2 C s 159 -10.651001 6 C s
74 9.810249 3 C py 188 -9.574603 7 C s
73 7.824595 3 C px 131 7.400085 5 C px
247 7.115949 9 C px 68 -6.507661 3 C s
184 -5.840324 7 C s 155 5.792140 6 C s
Vector 119 Occ=0.000000D+00 E= 5.878860D-01
MO Center= 3.9D-01, 6.0D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.004445 2 C s 39 8.825003 2 C s
130 -6.865553 5 C s 246 6.766175 9 C s
72 -5.691415 3 C s 189 -4.486563 7 C px
159 -4.116235 6 C s 219 3.905981 8 C py
74 3.727758 3 C py 14 -3.411862 1 O s
Vector 120 Occ=0.000000D+00 E= 5.979059D-01
MO Center= 3.7D-01, -5.2D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.664200 2 C s 217 -18.637815 8 C s
39 13.168771 2 C s 275 8.541369 10 C s
130 -8.182292 5 C s 213 8.086993 8 C s
74 6.887289 3 C py 242 -6.700908 9 C s
73 6.549344 3 C px 248 6.578207 9 C py
Vector 121 Occ=0.000000D+00 E= 6.038380D-01
MO Center= 7.3D-01, 1.4D-01, 1.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.968997 9 C s 72 -14.773441 3 C s
217 14.610199 8 C s 43 -13.176332 2 C s
276 -10.293940 10 C px 73 -9.879311 3 C px
161 -8.605242 6 C py 131 -8.355754 5 C px
189 -7.751503 7 C px 74 -7.549172 3 C py
Vector 122 Occ=0.000000D+00 E= 6.119330D-01
MO Center= 8.1D-01, 1.5D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.812401 8 C s 43 14.971015 2 C s
159 -14.246762 6 C s 213 -13.687284 8 C s
242 11.690005 9 C s 68 -10.459848 3 C s
74 9.556216 3 C py 39 9.124057 2 C s
275 -9.019672 10 C s 73 8.028265 3 C px
Vector 123 Occ=0.000000D+00 E= 6.196738D-01
MO Center= 9.5D-01, 1.3D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.856345 8 C s 130 15.065094 5 C s
159 -14.551684 6 C s 131 14.315660 5 C px
188 -13.797387 7 C s 275 -11.797174 10 C s
68 11.597936 3 C s 242 9.853462 9 C s
248 -9.578699 9 C py 276 -7.854991 10 C px
Vector 124 Occ=0.000000D+00 E= 6.231584D-01
MO Center= 7.3D-01, 1.6D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 28.336616 9 C s 130 -15.514257 5 C s
72 -13.956094 3 C s 131 -12.806851 5 C px
219 11.745592 8 C py 275 11.192829 10 C s
217 -9.171400 8 C s 189 -8.397256 7 C px
161 -7.220484 6 C py 155 -6.553982 6 C s
Vector 125 Occ=0.000000D+00 E= 6.317573D-01
MO Center= 1.5D+00, 1.3D-01, -1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.938964 8 C s 188 -13.062510 7 C s
184 12.381476 7 C s 159 -11.940920 6 C s
271 10.433718 10 C s 130 9.640499 5 C s
213 -8.643597 8 C s 275 -8.476254 10 C s
242 -6.067676 9 C s 189 -5.569522 7 C px
Vector 126 Occ=0.000000D+00 E= 6.369610D-01
MO Center= 1.0D+00, 3.3D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.654524 6 C s 43 13.471185 2 C s
217 13.095377 8 C s 188 -11.712826 7 C s
213 -8.121363 8 C s 74 6.937972 3 C py
131 6.529719 5 C px 189 -5.882839 7 C px
73 5.800099 3 C px 219 5.093988 8 C py
Vector 127 Occ=0.000000D+00 E= 6.413251D-01
MO Center= 9.6D-01, 1.5D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.584874 7 C s 217 15.223069 8 C s
219 -12.443628 8 C py 275 -12.051682 10 C s
247 -11.588445 9 C px 72 -10.358307 3 C s
246 -9.877629 9 C s 248 -8.245007 9 C py
130 -7.800296 5 C s 155 7.139292 6 C s
Vector 128 Occ=0.000000D+00 E= 6.484371D-01
MO Center= 3.5D-01, -1.7D-01, -1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.767432 7 C s 130 -15.512586 5 C s
159 13.550024 6 C s 72 -12.765594 3 C s
131 -12.438794 5 C px 43 -11.979293 2 C s
277 10.044933 10 C py 73 -8.133057 3 C px
247 -7.886988 9 C px 74 -6.456898 3 C py
Vector 129 Occ=0.000000D+00 E= 6.517157D-01
MO Center= 8.4D-01, 7.8D-02, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.450570 8 C s 126 10.065682 5 C s
130 -9.671546 5 C s 217 -9.535264 8 C s
155 -9.465028 6 C s 188 9.131356 7 C s
277 8.054469 10 C py 68 -7.835162 3 C s
271 -7.347062 10 C s 218 6.763706 8 C px
Vector 130 Occ=0.000000D+00 E= 6.678657D-01
MO Center= 1.2D+00, 3.1D-01, -1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.904563 2 C s 131 9.144756 5 C px
217 8.838056 8 C s 190 7.196640 7 C py
159 -6.499040 6 C s 184 6.125965 7 C s
132 4.849665 5 C py 188 -4.159116 7 C s
275 -3.775553 10 C s 160 -3.712950 6 C px
Vector 131 Occ=0.000000D+00 E= 6.714368D-01
MO Center= 1.7D+00, 1.3D+00, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 53.343607 8 C s 130 45.464991 5 C s
275 -24.977150 10 C s 131 24.459546 5 C px
188 -22.694152 7 C s 218 -22.420161 8 C px
246 -22.309205 9 C s 159 -21.812779 6 C s
72 16.713036 3 C s 43 -14.748922 2 C s
Vector 132 Occ=0.000000D+00 E= 6.737120D-01
MO Center= 1.2D+00, 3.4D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 14.736231 9 C py 246 14.115823 9 C s
188 -12.297953 7 C s 242 -11.258173 9 C s
217 -11.114339 8 C s 184 10.662323 7 C s
275 10.479375 10 C s 190 8.605749 7 C py
219 7.492773 8 C py 68 7.337757 3 C s
Vector 133 Occ=0.000000D+00 E= 6.768704D-01
MO Center= 2.1D-01, -3.2D-02, -4.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.763551 8 C s 130 7.509601 5 C s
188 -7.497398 7 C s 277 -6.203131 10 C py
39 -5.853319 2 C s 271 5.856050 10 C s
132 5.527546 5 C py 155 -5.535013 6 C s
159 -5.460166 6 C s 131 5.391946 5 C px
Vector 134 Occ=0.000000D+00 E= 6.789774D-01
MO Center= 6.0D-01, 6.8D-01, -5.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.859911 9 C s 190 17.664950 7 C py
161 -17.172371 6 C py 188 -16.494001 7 C s
43 -15.761420 2 C s 217 13.621520 8 C s
74 -11.137487 3 C py 277 -11.188590 10 C py
132 10.969737 5 C py 248 10.685044 9 C py
Vector 135 Occ=0.000000D+00 E= 6.959945D-01
MO Center= -8.0D-01, -9.5D-01, 9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.187540 2 C s 73 10.418535 3 C px
130 -9.822038 5 C s 217 -8.982422 8 C s
74 7.800580 3 C py 276 7.525688 10 C px
39 -6.979365 2 C s 68 6.549942 3 C s
271 5.850111 10 C s 313 -5.171655 13 H s
Vector 136 Occ=0.000000D+00 E= 7.041640D-01
MO Center= 3.9D-01, -4.4D-02, -8.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.013670 2 C s 74 13.587827 3 C py
131 10.121550 5 C px 73 9.338529 3 C px
126 -8.565591 5 C s 271 -7.955197 10 C s
159 -7.421260 6 C s 242 5.056761 9 C s
130 -5.002215 5 C s 277 4.885934 10 C py
Vector 137 Occ=0.000000D+00 E= 7.173534D-01
MO Center= 9.8D-01, 4.7D-01, 4.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.620789 2 C s 246 -10.216871 9 C s
131 8.260789 5 C px 39 8.116060 2 C s
74 6.639618 3 C py 188 6.336737 7 C s
126 -4.975748 5 C s 73 4.693817 3 C px
248 -4.179924 9 C py 14 -4.039543 1 O s
Vector 138 Occ=0.000000D+00 E= 7.205363D-01
MO Center= 7.2D-01, 5.7D-01, 1.7D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.084019 5 C s 155 8.385529 6 C s
184 -8.081109 7 C s 246 7.369083 9 C s
130 -6.913520 5 C s 68 -6.759182 3 C s
72 -6.726565 3 C s 271 -6.601910 10 C s
276 -4.521147 10 C px 185 4.463350 7 C px
Vector 139 Occ=0.000000D+00 E= 7.411782D-01
MO Center= 1.0D-01, 1.3D-01, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.676567 2 C s 217 -11.754084 8 C s
246 -9.399056 9 C s 68 -9.024151 3 C s
74 7.769726 3 C py 188 7.353260 7 C s
131 6.569815 5 C px 126 5.656917 5 C s
130 -5.147980 5 C s 271 -4.755688 10 C s
Vector 140 Occ=0.000000D+00 E= 7.630265D-01
MO Center= 4.2D-01, 3.1D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.210146 9 C s 43 -11.051066 2 C s
217 8.260832 8 C s 131 -8.210858 5 C px
74 -7.811312 3 C py 72 -7.504936 3 C s
73 -7.202444 3 C px 155 -6.814863 6 C s
276 -6.017789 10 C px 161 -5.480894 6 C py
Vector 141 Occ=0.000000D+00 E= 7.713637D-01
MO Center= 1.6D+00, 5.7D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.044212 10 C s 184 -13.194603 7 C s
242 -13.134397 9 C s 155 13.054151 6 C s
126 -12.024645 5 C s 213 11.285677 8 C s
217 8.045151 8 C s 218 -7.085353 8 C px
190 6.861357 7 C py 275 -5.032289 10 C s
Vector 142 Occ=0.000000D+00 E= 7.813565D-01
MO Center= 1.2D+00, -6.3D-02, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.164100 7 C s 219 -6.483013 8 C py
130 -6.188826 5 C s 246 -5.989583 9 C s
272 5.779572 10 C px 215 5.497363 8 C py
275 -5.466414 10 C s 243 5.361661 9 C px
72 -5.142866 3 C s 127 5.118580 5 C px
Vector 143 Occ=0.000000D+00 E= 7.924311D-01
MO Center= 6.4D-01, 4.1D-01, 1.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.014335 9 C s 188 -6.143547 7 C s
72 -5.721380 3 C s 219 5.610977 8 C py
215 -5.453306 8 C py 39 5.359590 2 C s
185 5.209280 7 C px 130 -5.101860 5 C s
189 -4.906499 7 C px 242 -4.238835 9 C s
Vector 144 Occ=0.000000D+00 E= 7.989747D-01
MO Center= 1.3D-01, -2.4D-02, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.634092 2 C s 69 4.846229 3 C px
159 -4.165468 6 C s 74 4.035062 3 C py
271 -3.930825 10 C s 217 3.503197 8 C s
213 -3.421229 8 C s 130 -3.306328 5 C s
127 3.221170 5 C px 101 3.003294 4 O s
Vector 145 Occ=0.000000D+00 E= 8.129263D-01
MO Center= -2.4D-01, -1.7D-01, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.100771 2 C s 72 -7.538591 3 C s
188 6.401591 7 C s 217 6.198374 8 C s
130 -5.713477 5 C s 161 -4.754032 6 C py
276 -4.276743 10 C px 160 -4.201915 6 C px
70 4.157787 3 C py 155 -3.550491 6 C s
Vector 146 Occ=0.000000D+00 E= 8.517038D-01
MO Center= -2.2D-01, -6.1D-01, -6.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.906561 8 C s 272 8.919813 10 C px
43 -8.123987 2 C s 128 -7.554009 5 C py
130 5.326394 5 C s 242 -4.961441 9 C s
156 -4.620023 6 C px 68 -4.391510 3 C s
244 3.999611 9 C py 275 -4.006082 10 C s
Vector 147 Occ=0.000000D+00 E= 8.731090D-01
MO Center= -1.0D-01, -1.1D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.052693 2 C s 126 17.760569 5 C s
217 13.694594 8 C s 68 -13.492498 3 C s
43 -10.562745 2 C s 74 -8.495913 3 C py
73 -8.104098 3 C px 155 -7.072831 6 C s
276 -5.996659 10 C px 157 5.459439 6 C py
Vector 148 Occ=0.000000D+00 E= 9.102372D-01
MO Center= 2.8D-01, -3.5D-01, 2.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.706483 5 C py 271 6.491499 10 C s
155 -6.396808 6 C s 131 5.077981 5 C px
272 -4.049916 10 C px 101 3.719311 4 O s
70 -3.695682 3 C py 126 -3.627256 5 C s
157 3.565160 6 C py 246 -3.556053 9 C s
Vector 149 Occ=0.000000D+00 E= 9.352148D-01
MO Center= 1.4D+00, 5.3D-01, -7.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -11.134905 10 C s 155 10.221559 6 C s
128 -7.901635 5 C py 157 -7.024297 6 C py
186 6.139299 7 C py 273 -5.983475 10 C py
242 4.886414 9 C s 244 4.738232 9 C py
184 -4.383517 7 C s 70 3.617196 3 C py
Vector 150 Occ=0.000000D+00 E= 9.414669D-01
MO Center= -2.9D-01, -2.0D-01, 9.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.348545 5 C py 155 -9.047334 6 C s
271 8.337789 10 C s 70 -5.563656 3 C py
101 4.420848 4 O s 39 -2.913360 2 C s
272 -2.825409 10 C px 127 -2.695410 5 C px
69 2.651983 3 C px 131 2.230883 5 C px
Vector 151 Occ=0.000000D+00 E= 9.447214D-01
MO Center= 5.6D-01, 1.5D-01, -3.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.638277 5 C s 217 7.425426 8 C s
69 -6.319579 3 C px 68 -6.133565 3 C s
213 6.145889 8 C s 214 -6.053814 8 C px
155 5.537243 6 C s 184 -5.420303 7 C s
130 5.106641 5 C s 128 -4.951534 5 C py
Vector 152 Occ=0.000000D+00 E= 9.529163D-01
MO Center= -5.0D-01, -4.8D-01, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.064174 3 C s 246 -7.965777 9 C s
131 7.696632 5 C px 130 7.407781 5 C s
188 -5.936147 7 C s 271 5.871551 10 C s
127 -5.048069 5 C px 217 -4.824385 8 C s
276 4.733170 10 C px 70 -4.434367 3 C py
Vector 153 Occ=0.000000D+00 E= 9.771964D-01
MO Center= 1.8D-01, -2.5D-01, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.633907 2 C s 217 -6.145610 8 C s
276 5.502257 10 C px 242 5.316621 9 C s
272 -5.140414 10 C px 39 4.836992 2 C s
248 4.680396 9 C py 132 4.452129 5 C py
188 -4.225856 7 C s 156 4.067429 6 C px
Vector 154 Occ=0.000000D+00 E= 9.957101D-01
MO Center= 2.8D-01, -1.2D-01, 2.7D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.899827 10 C s 39 -7.632381 2 C s
213 7.083548 8 C s 242 -6.998645 9 C s
128 5.498141 5 C py 188 -5.313756 7 C s
70 -4.715855 3 C py 214 -4.509939 8 C px
277 -3.881786 10 C py 43 -3.720411 2 C s
Vector 155 Occ=0.000000D+00 E= 1.003458D+00
MO Center= -4.2D-02, -2.4D-01, 5.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.074254 3 C s 246 -13.739730 9 C s
130 10.408186 5 C s 217 -8.906770 8 C s
131 7.752906 5 C px 276 7.650297 10 C px
161 6.812653 6 C py 68 -6.374170 3 C s
160 5.415315 6 C px 189 5.254904 7 C px
Vector 156 Occ=0.000000D+00 E= 1.016069D+00
MO Center= 1.1D+00, 2.9D-01, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.403498 10 C s 242 -3.919544 9 C s
39 -3.894750 2 C s 68 3.377494 3 C s
213 3.064720 8 C s 214 -2.204377 8 C px
217 -1.835011 8 C s 243 1.809116 9 C px
244 -1.774102 9 C py 273 1.775231 10 C py
Vector 157 Occ=0.000000D+00 E= 1.035520D+00
MO Center= 2.8D-01, -1.7D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.510891 5 C s 188 -5.360729 7 C s
72 5.156525 3 C s 39 -4.692526 2 C s
213 4.688575 8 C s 14 4.589698 1 O s
242 -4.220878 9 C s 276 3.973196 10 C px
184 -3.717957 7 C s 271 3.651644 10 C s
Vector 158 Occ=0.000000D+00 E= 1.042302D+00
MO Center= 9.6D-01, 4.7D-01, -8.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.448260 2 C s 43 5.970330 2 C s
271 -4.590773 10 C s 127 4.311448 5 C px
70 3.945152 3 C py 128 -3.653464 5 C py
217 -3.416623 8 C s 246 -3.019279 9 C s
73 2.891321 3 C px 72 2.781150 3 C s
Vector 159 Occ=0.000000D+00 E= 1.046633D+00
MO Center= -5.1D-01, -8.6D-02, 4.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.474935 2 C s 43 8.604852 2 C s
128 -7.622470 5 C py 271 -7.313833 10 C s
127 6.549338 5 C px 70 6.270798 3 C py
69 5.391970 3 C px 246 -5.250589 9 C s
131 4.884089 5 C px 72 4.641703 3 C s
Vector 160 Occ=0.000000D+00 E= 1.059430D+00
MO Center= -7.8D-01, -6.4D-02, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.354983 6 C s 126 -11.660278 5 C s
72 9.595913 3 C s 130 8.153506 5 C s
128 -8.021951 5 C py 68 7.457230 3 C s
213 7.228342 8 C s 246 -6.699434 9 C s
101 -6.465456 4 O s 184 -6.416430 7 C s
Vector 161 Occ=0.000000D+00 E= 1.070721D+00
MO Center= -3.7D-01, -5.3D-02, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.339866 5 C s 126 10.851206 5 C s
68 -9.439747 3 C s 72 9.365957 3 C s
43 -8.648977 2 C s 69 -8.415169 3 C px
127 -7.680348 5 C px 246 -6.733864 9 C s
188 -6.329242 7 C s 242 -6.180695 9 C s
Vector 162 Occ=0.000000D+00 E= 1.090240D+00
MO Center= 8.3D-01, -3.0D-02, -1.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.680212 2 C s 271 -7.739305 10 C s
126 7.437222 5 C s 130 -4.121263 5 C s
213 -4.116581 8 C s 39 3.010163 2 C s
72 -2.868140 3 C s 242 2.732898 9 C s
127 2.688601 5 C px 74 2.612322 3 C py
Vector 163 Occ=0.000000D+00 E= 1.097364D+00
MO Center= 3.7D-01, -1.9D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.375521 2 C s 155 -8.289849 6 C s
68 7.151634 3 C s 131 6.926554 5 C px
127 6.633704 5 C px 242 -5.362877 9 C s
246 -4.617993 9 C s 69 4.495239 3 C px
74 4.361296 3 C py 159 -4.142327 6 C s
Vector 164 Occ=0.000000D+00 E= 1.102840D+00
MO Center= 1.7D-01, 8.7D-02, -5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.441959 2 C s 126 -8.739565 5 C s
131 5.741502 5 C px 74 4.762424 3 C py
68 4.691428 3 C s 246 -3.938470 9 C s
69 3.232274 3 C px 39 3.184793 2 C s
127 3.055908 5 C px 159 -2.949663 6 C s
Vector 165 Occ=0.000000D+00 E= 1.119719D+00
MO Center= -6.0D-01, -1.1D-01, -9.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 15.254707 5 C px 271 -13.545021 10 C s
68 13.244111 3 C s 217 9.848890 8 C s
74 8.959383 3 C py 69 8.577737 3 C px
43 8.519825 2 C s 246 -8.207691 9 C s
131 7.821157 5 C px 273 -7.435895 10 C py
Vector 166 Occ=0.000000D+00 E= 1.124538D+00
MO Center= -5.5D-01, 3.4D-01, 5.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -22.304022 6 C s 126 21.397136 5 C s
184 21.255323 7 C s 242 21.328512 9 C s
213 -19.350749 8 C s 271 -17.657592 10 C s
43 13.062013 2 C s 186 -9.876109 7 C py
273 -8.405299 10 C py 157 8.252660 6 C py
Vector 167 Occ=0.000000D+00 E= 1.130222D+00
MO Center= -1.2D+00, 9.4D-02, 1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.160193 5 C s 68 -6.994192 3 C s
271 -6.394863 10 C s 242 5.306832 9 C s
246 4.316640 9 C s 69 -4.225676 3 C px
213 -4.131032 8 C s 184 4.067413 7 C s
131 -3.666412 5 C px 217 -3.526206 8 C s
Vector 168 Occ=0.000000D+00 E= 1.143910D+00
MO Center= -4.1D-01, -4.9D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.762911 5 C s 188 -7.761874 7 C s
131 7.493407 5 C px 271 -7.214980 10 C s
72 6.678574 3 C s 155 6.115267 6 C s
128 -4.409164 5 C py 10 4.280725 1 O s
159 -4.131832 6 C s 246 -4.062345 9 C s
Vector 169 Occ=0.000000D+00 E= 1.148944D+00
MO Center= 6.2D-01, 4.8D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 26.048502 8 C s 242 -26.020361 9 C s
155 23.621169 6 C s 184 -23.448504 7 C s
271 23.456997 10 C s 126 -20.003213 5 C s
127 -12.124728 5 C px 214 -12.016090 8 C px
186 10.341171 7 C py 273 10.056738 10 C py
Vector 170 Occ=0.000000D+00 E= 1.154380D+00
MO Center= -5.9D-01, -8.9D-02, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.755556 2 C s 242 -14.513876 9 C s
184 -12.511019 7 C s 155 11.861112 6 C s
130 -11.005692 5 C s 68 10.798773 3 C s
126 -10.801444 5 C s 213 10.728330 8 C s
271 9.769809 10 C s 188 8.196818 7 C s
Vector 171 Occ=0.000000D+00 E= 1.163537D+00
MO Center= -1.6D+00, -6.6D-01, 3.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.557630 2 C s 130 -11.528566 5 C s
184 -10.024394 7 C s 155 9.630685 6 C s
68 -8.611593 3 C s 127 -8.570877 5 C px
271 6.980433 10 C s 213 6.660080 8 C s
14 -5.707419 1 O s 217 -5.669482 8 C s
Vector 172 Occ=0.000000D+00 E= 1.172256D+00
MO Center= -6.2D-01, -3.5D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -21.377405 10 C s 126 20.244068 5 C s
184 17.536118 7 C s 213 -13.729442 8 C s
155 -12.976954 6 C s 242 9.920977 9 C s
127 9.858151 5 C px 273 -9.806914 10 C py
43 -6.788929 2 C s 186 -6.773859 7 C py
Vector 173 Occ=0.000000D+00 E= 1.177703D+00
MO Center= 7.7D-01, -4.0D-01, -1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.590746 8 C s 155 -10.880767 6 C s
275 -7.901937 10 C s 242 7.794357 9 C s
127 6.197462 5 C px 276 -6.051888 10 C px
128 5.177490 5 C py 160 -5.000821 6 C px
157 4.846385 6 C py 74 -4.731585 3 C py
Vector 174 Occ=0.000000D+00 E= 1.194762D+00
MO Center= -3.8D-01, -2.8D-01, 7.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.625126 7 C s 271 -17.231495 10 C s
155 -11.364387 6 C s 242 10.334671 9 C s
127 9.908792 5 C px 188 -9.018836 7 C s
130 8.419653 5 C s 156 -7.563712 6 C px
68 7.407417 3 C s 213 -7.015461 8 C s
Vector 175 Occ=0.000000D+00 E= 1.214963D+00
MO Center= -2.3D-01, -1.5D-01, 3.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.427977 8 C s 155 12.626687 6 C s
242 -12.481549 9 C s 43 11.745953 2 C s
39 9.315519 2 C s 126 -8.911584 5 C s
130 -7.836970 5 C s 74 7.316255 3 C py
127 -6.798122 5 C px 246 5.645458 9 C s
Vector 176 Occ=0.000000D+00 E= 1.227992D+00
MO Center= 4.6D-01, 1.7D-01, 1.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.781706 7 C s 242 14.521112 9 C s
213 -13.559191 8 C s 43 -10.202703 2 C s
271 -9.982339 10 C s 217 -8.157178 8 C s
214 6.955682 8 C px 126 6.916875 5 C s
243 -6.189534 9 C px 156 -5.974866 6 C px
Vector 177 Occ=0.000000D+00 E= 1.229197D+00
MO Center= 1.4D-01, -1.4D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.525153 8 C s 155 9.312858 6 C s
126 7.834619 5 C s 43 5.869776 2 C s
242 -5.639694 9 C s 246 5.063844 9 C s
185 4.859097 7 C px 130 -4.477140 5 C s
68 -4.233274 3 C s 272 4.237871 10 C px
Vector 178 Occ=0.000000D+00 E= 1.239127D+00
MO Center= -1.2D-01, -3.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.682148 5 C s 213 -11.734882 8 C s
217 10.850827 8 C s 72 -6.696009 3 C s
244 5.582452 9 C py 157 5.440081 6 C py
272 4.886921 10 C px 275 -4.598369 10 C s
39 4.292876 2 C s 161 -3.691943 6 C py
Vector 179 Occ=0.000000D+00 E= 1.260967D+00
MO Center= 3.6D-01, 1.3D-01, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.750936 2 C s 246 8.019308 9 C s
242 -7.891782 9 C s 39 -6.061147 2 C s
74 6.050099 3 C py 130 -5.763364 5 C s
72 -5.409270 3 C s 215 -5.357782 8 C py
219 5.227156 8 C py 189 -5.020029 7 C px
Vector 180 Occ=0.000000D+00 E= 1.276609D+00
MO Center= 5.6D-01, 3.1D-01, 9.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.374832 3 C s 155 -8.077084 6 C s
217 7.835886 8 C s 184 7.672327 7 C s
126 -7.444576 5 C s 246 7.394595 9 C s
43 -7.067628 2 C s 188 -6.254912 7 C s
73 -5.562817 3 C px 74 -4.921118 3 C py
Vector 181 Occ=0.000000D+00 E= 1.280040D+00
MO Center= 2.9D-01, 2.8D-02, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.444934 8 C s 68 8.989217 3 C s
242 -5.524849 9 C s 127 4.902699 5 C px
130 4.740761 5 C s 97 -4.122501 4 O s
275 -4.112803 10 C s 276 -4.099379 10 C px
73 -4.022875 3 C px 184 -3.991215 7 C s
Vector 182 Occ=0.000000D+00 E= 1.289379D+00
MO Center= -2.4D-01, 1.5D-01, 5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -14.479027 10 C s 126 14.317033 5 C s
217 -10.155266 8 C s 68 9.686124 3 C s
97 -6.931166 4 O s 70 5.942219 3 C py
128 -5.967082 5 C py 273 -5.324967 10 C py
275 5.106279 10 C s 213 4.925417 8 C s
Vector 183 Occ=0.000000D+00 E= 1.314310D+00
MO Center= 8.4D-01, 7.1D-02, -2.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.195290 4 O s 39 -5.149533 2 C s
126 -4.059519 5 C s 217 -3.877221 8 C s
68 3.852812 3 C s 70 -3.810055 3 C py
128 3.732209 5 C py 69 3.531549 3 C px
10 3.196312 1 O s 215 -2.678561 8 C py
Vector 184 Occ=0.000000D+00 E= 1.317276D+00
MO Center= 7.1D-01, -2.3D-02, -8.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.477206 8 C s 155 7.995576 6 C s
213 -5.653159 8 C s 159 -5.160864 6 C s
126 -5.008825 5 C s 275 -4.318356 10 C s
68 -3.757508 3 C s 272 3.536700 10 C px
128 -3.477044 5 C py 188 -3.253336 7 C s
Vector 185 Occ=0.000000D+00 E= 1.326255D+00
MO Center= 6.1D-01, 3.7D-01, -8.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.806099 10 C s 130 -6.816207 5 C s
68 -6.107668 3 C s 127 -5.159712 5 C px
188 5.062199 7 C s 184 4.468824 7 C s
43 4.269064 2 C s 213 -4.087085 8 C s
273 3.790002 10 C py 215 3.748442 8 C py
Vector 186 Occ=0.000000D+00 E= 1.338402D+00
MO Center= 1.8D+00, 1.2D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.746584 9 C s 130 -11.150959 5 C s
131 -11.184920 5 C px 72 -11.000760 3 C s
43 -6.469461 2 C s 68 6.258651 3 C s
126 6.285320 5 C s 242 -6.037338 9 C s
73 -5.838210 3 C px 161 -4.803415 6 C py
Vector 187 Occ=0.000000D+00 E= 1.346340D+00
MO Center= 8.2D-01, 4.4D-01, -6.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.226943 7 C s 155 14.990550 6 C s
242 14.576630 9 C s 217 9.098893 8 C s
156 7.749764 6 C px 271 -7.009393 10 C s
213 -5.626161 8 C s 43 -5.473000 2 C s
276 -5.399581 10 C px 185 5.198264 7 C px
Vector 188 Occ=0.000000D+00 E= 1.353324D+00
MO Center= -1.4D-01, -3.7D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.386303 2 C s 246 -9.319624 9 C s
242 9.185041 9 C s 74 7.105854 3 C py
73 6.910118 3 C px 72 6.524286 3 C s
213 -6.206981 8 C s 126 -5.732667 5 C s
131 5.693263 5 C px 276 5.406782 10 C px
Vector 189 Occ=0.000000D+00 E= 1.362802D+00
MO Center= 6.5D-01, -8.0D-02, -7.5D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.841603 7 C s 126 6.600146 5 C s
271 -6.449694 10 C s 43 -5.858021 2 C s
242 4.921205 9 C s 39 -4.712009 2 C s
159 4.313297 6 C s 68 3.662866 3 C s
217 -3.652008 8 C s 74 -3.542532 3 C py
Vector 190 Occ=0.000000D+00 E= 1.373356D+00
MO Center= 4.5D-01, -2.4D-01, -8.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -9.463266 9 C s 188 9.201910 7 C s
215 7.624195 8 C py 272 7.500589 10 C px
219 -7.010005 8 C py 243 6.720839 9 C px
244 6.245373 9 C py 275 -5.750010 10 C s
185 -5.616865 7 C px 247 -5.325290 9 C px
Vector 191 Occ=0.000000D+00 E= 1.380194D+00
MO Center= 1.2D+00, 4.5D-01, -7.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.182825 9 C s 219 6.818928 8 C py
188 -6.626071 7 C s 215 -6.293115 8 C py
189 -6.044668 7 C px 272 -6.030509 10 C px
185 5.886945 7 C px 244 -4.804345 9 C py
128 4.635382 5 C py 243 -4.209616 9 C px
Vector 192 Occ=0.000000D+00 E= 1.383966D+00
MO Center= 1.2D+00, 3.9D-01, -6.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.365405 5 C s 242 -8.302204 9 C s
271 6.767831 10 C s 272 6.564843 10 C px
217 -6.234274 8 C s 243 5.823871 9 C px
184 -5.389060 7 C s 185 -5.077256 7 C px
68 -4.587245 3 C s 214 -4.030416 8 C px
Vector 193 Occ=0.000000D+00 E= 1.394768D+00
MO Center= 1.8D-01, -1.4D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.659282 8 C s 188 7.997881 7 C s
155 -7.919334 6 C s 43 -7.850353 2 C s
70 -6.144278 3 C py 97 5.800239 4 O s
159 5.778903 6 C s 184 -5.716480 7 C s
248 -4.938644 9 C py 74 -4.901614 3 C py
Vector 194 Occ=0.000000D+00 E= 1.398832D+00
MO Center= 3.2D-01, 3.2D-01, -1.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.860042 5 C s 68 -8.465272 3 C s
213 -6.976646 8 C s 155 -6.203104 6 C s
157 5.285724 6 C py 188 -4.978836 7 C s
218 -4.045524 8 C px 130 3.589835 5 C s
72 3.487054 3 C s 127 3.362627 5 C px
Vector 195 Occ=0.000000D+00 E= 1.413942D+00
MO Center= 9.6D-01, 5.8D-01, -7.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.513160 6 C s 213 9.239098 8 C s
68 -9.095969 3 C s 184 -8.785850 7 C s
185 7.420357 7 C px 128 7.354624 5 C py
242 -7.069696 9 C s 272 -6.828707 10 C px
43 6.317483 2 C s 156 6.345199 6 C px
Vector 196 Occ=0.000000D+00 E= 1.424474D+00
MO Center= -7.6D-01, -6.2D-01, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.773752 8 C s 128 -10.661645 5 C py
155 10.650855 6 C s 184 -8.827461 7 C s
157 -7.075421 6 C py 126 -6.020928 5 C s
272 5.049429 10 C px 186 4.847014 7 C py
246 4.291828 9 C s 242 -3.523009 9 C s
Vector 197 Occ=0.000000D+00 E= 1.433058D+00
MO Center= 9.5D-01, -1.8D-01, -1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.102830 8 C s 242 -19.107597 9 C s
271 17.402830 10 C s 184 -16.799087 7 C s
126 -11.675770 5 C s 155 10.702334 6 C s
214 -6.458461 8 C px 244 -6.198433 9 C py
130 -5.958158 5 C s 246 5.692380 9 C s
Vector 198 Occ=0.000000D+00 E= 1.444622D+00
MO Center= -8.0D-01, -5.5D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.469961 5 C py 271 9.895474 10 C s
155 -8.886196 6 C s 39 -8.000392 2 C s
97 7.277115 4 O s 43 -6.665857 2 C s
157 6.480454 6 C py 69 4.915795 3 C px
272 -4.781275 10 C px 156 4.711786 6 C px
Vector 199 Occ=0.000000D+00 E= 1.468765D+00
MO Center= 2.0D-01, -1.3D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.185200 5 C s 155 -12.190358 6 C s
184 11.868247 7 C s 271 -10.390146 10 C s
242 8.468518 9 C s 157 5.500098 6 C py
217 -5.426763 8 C s 68 -5.393521 3 C s
275 3.870351 10 C s 273 -3.708383 10 C py
Vector 200 Occ=0.000000D+00 E= 1.481122D+00
MO Center= -8.5D-01, -4.0D-01, 3.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.105763 8 C s 271 9.933952 10 C s
43 -9.015247 2 C s 242 -7.617572 9 C s
130 6.824478 5 C s 275 -5.660726 10 C s
126 -5.532953 5 C s 155 5.144311 6 C s
74 -4.932373 3 C py 73 -4.662921 3 C px
Vector 201 Occ=0.000000D+00 E= 1.499500D+00
MO Center= -5.2D-01, -7.1D-01, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.610346 5 C s 155 -13.285640 6 C s
68 -13.207330 3 C s 39 12.617619 2 C s
271 -12.619746 10 C s 184 7.695881 7 C s
242 7.152598 9 C s 273 -5.846641 10 C py
43 5.376516 2 C s 127 4.761786 5 C px
Vector 202 Occ=0.000000D+00 E= 1.510066D+00
MO Center= -3.0D-01, -6.2D-01, 1.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.529603 10 C s 126 -10.438561 5 C s
130 10.255331 5 C s 242 -8.780545 9 C s
188 -8.575884 7 C s 213 8.588233 8 C s
155 7.434765 6 C s 72 6.556383 3 C s
131 6.580192 5 C px 184 -6.459294 7 C s
Vector 203 Occ=0.000000D+00 E= 1.535511D+00
MO Center= 2.4D+00, 6.5D-01, -2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.436955 8 C s 130 25.350809 5 C s
159 -17.040979 6 C s 275 -16.177615 10 C s
188 -14.914479 7 C s 131 14.115812 5 C px
213 -13.683554 8 C s 218 -12.837786 8 C px
184 11.168441 7 C s 242 10.904671 9 C s
Vector 204 Occ=0.000000D+00 E= 1.538670D+00
MO Center= 2.6D-01, -6.4D-01, 3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.561481 9 C s 155 -15.048477 6 C s
126 14.791778 5 C s 271 -14.617820 10 C s
213 -13.041407 8 C s 184 10.145156 7 C s
39 7.347705 2 C s 128 6.905352 5 C py
68 -6.769796 3 C s 188 4.960520 7 C s
Vector 205 Occ=0.000000D+00 E= 1.548983D+00
MO Center= 1.9D-01, 2.5D-01, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.462498 2 C s 246 -15.516416 9 C s
155 13.093175 6 C s 131 11.785901 5 C px
184 -10.636895 7 C s 126 -9.596684 5 C s
74 8.785783 3 C py 161 8.548938 6 C py
73 7.377823 3 C px 248 -6.289088 9 C py
Vector 206 Occ=0.000000D+00 E= 1.567207D+00
MO Center= 4.1D-01, 1.0D-01, -5.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.277068 10 C s 155 14.240161 6 C s
188 12.840515 7 C s 128 -11.823533 5 C py
246 -10.173874 9 C s 184 -9.468245 7 C s
190 -9.365873 7 C py 132 -7.802077 5 C py
248 -7.698216 9 C py 242 7.229974 9 C s
Vector 207 Occ=0.000000D+00 E= 1.583787D+00
MO Center= 2.2D-01, -2.4D-02, 5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.859148 2 C s 271 6.888863 10 C s
126 -6.426677 5 C s 73 4.934763 3 C px
68 4.330024 3 C s 128 3.730976 5 C py
74 3.507760 3 C py 276 3.461481 10 C px
131 3.410414 5 C px 159 -3.221112 6 C s
Vector 208 Occ=0.000000D+00 E= 1.606492D+00
MO Center= 6.2D-02, 1.4D-01, 1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.561545 2 C s 217 -6.726126 8 C s
126 -5.639021 5 C s 130 -5.178991 5 C s
155 4.898552 6 C s 39 -4.852240 2 C s
68 4.646847 3 C s 74 3.708515 3 C py
184 -3.720641 7 C s 73 3.684211 3 C px
Vector 209 Occ=0.000000D+00 E= 1.617125D+00
MO Center= -3.8D-01, -6.6D-03, -3.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.431628 8 C s 39 8.097460 2 C s
43 -8.056096 2 C s 130 7.317850 5 C s
126 7.254331 5 C s 68 -6.996977 3 C s
155 -5.019539 6 C s 35 -4.826945 2 C s
157 3.730220 6 C py 184 3.707403 7 C s
Vector 210 Occ=0.000000D+00 E= 1.660426D+00
MO Center= -9.3D-01, 2.2D-02, 1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.413854 2 C s 126 -10.110400 5 C s
155 4.998042 6 C s 184 -4.368419 7 C s
70 4.153178 3 C py 69 4.045896 3 C px
188 -3.900597 7 C s 127 3.456403 5 C px
43 3.423247 2 C s 159 -2.986578 6 C s
Vector 211 Occ=0.000000D+00 E= 1.696624D+00
MO Center= 1.3D+00, 3.3D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.859758 5 C s 130 8.904901 5 C s
43 -7.617248 2 C s 213 -6.171181 8 C s
68 -6.027344 3 C s 188 -5.824518 7 C s
72 5.332847 3 C s 218 -5.352538 8 C px
242 5.239843 9 C s 271 -5.155743 10 C s
Vector 212 Occ=0.000000D+00 E= 1.734766D+00
MO Center= 9.3D-01, 1.8D-01, -8.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.562252 2 C s 242 4.479100 9 C s
271 -3.659515 10 C s 155 -3.352056 6 C s
188 -3.281520 7 C s 126 3.225663 5 C s
246 3.232017 9 C s 273 -3.173373 10 C py
219 3.032502 8 C py 127 2.952759 5 C px
Vector 213 Occ=0.000000D+00 E= 1.767449D+00
MO Center= 3.6D-01, -2.3D-01, -2.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.932036 10 C s 39 8.466380 2 C s
127 5.142213 5 C px 242 4.598216 9 C s
126 3.721529 5 C s 128 -3.470772 5 C py
70 3.286056 3 C py 35 -2.845146 2 C s
273 -2.854201 10 C py 188 2.835003 7 C s
Vector 214 Occ=0.000000D+00 E= 1.830537D+00
MO Center= -1.5D+00, 7.5D-02, 1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.449071 10 C s 242 3.246930 9 C s
10 -2.222944 1 O s 39 2.019115 2 C s
57 -1.947925 2 C dyz 84 -1.923742 3 C dxz
142 -1.892255 5 C dxz 86 -1.797255 3 C dyz
127 1.805579 5 C px 155 -1.747551 6 C s
Vector 215 Occ=0.000000D+00 E= 1.853347D+00
MO Center= -5.4D-01, -4.4D-01, 7.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.175564 2 C s 199 2.930157 7 C dxy
185 2.911883 7 C px 215 -2.902712 8 C py
228 -2.857328 8 C dxy 83 -2.751836 3 C dxy
141 -2.632879 5 C dxy 272 -2.560851 10 C px
128 2.476531 5 C py 243 -2.382310 9 C px
Vector 216 Occ=0.000000D+00 E= 1.886854D+00
MO Center= -3.2D-01, 9.9D-02, 4.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.431162 2 C s 69 5.096686 3 C px
246 -4.351353 9 C s 126 -4.153161 5 C s
128 3.859348 5 C py 127 3.603025 5 C px
82 2.768029 3 C dxx 141 -2.574021 5 C dxy
215 -2.473188 8 C py 272 -2.334928 10 C px
Vector 217 Occ=0.000000D+00 E= 1.922584D+00
MO Center= -3.7D-01, 2.4D-01, 8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.722493 6 C s 184 -6.172766 7 C s
39 -5.442745 2 C s 43 -5.424893 2 C s
170 5.063653 6 C dxy 199 3.838460 7 C dxy
156 3.341122 6 C px 185 3.296855 7 C px
74 -3.081234 3 C py 213 3.054125 8 C s
Vector 218 Occ=0.000000D+00 E= 1.983165D+00
MO Center= 2.2D+00, 5.8D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.420823 8 C s 217 6.328911 8 C s
242 -4.888318 9 C s 228 -4.315657 8 C dxy
257 -4.325816 9 C dxy 244 -3.252247 9 C py
275 -3.034559 10 C s 230 2.739768 8 C dyy
72 -2.564620 3 C s 256 -2.352592 9 C dxx
Vector 219 Occ=0.000000D+00 E= 1.992839D+00
MO Center= 8.1D-01, -1.8D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.115230 5 C px 286 3.818326 10 C dxy
271 -3.464919 10 C s 242 3.410852 9 C s
217 3.050530 8 C s 68 2.764521 3 C s
69 2.715999 3 C px 43 2.613643 2 C s
257 2.571480 9 C dxy 215 2.501479 8 C py
Vector 220 Occ=0.000000D+00 E= 2.007800D+00
MO Center= -3.7D-02, 6.5D-01, 1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.319453 7 C s 155 -4.611588 6 C s
213 -4.323915 8 C s 39 -4.153036 2 C s
198 3.400546 7 C dxx 230 -3.032991 8 C dyy
68 2.950675 3 C s 128 2.692318 5 C py
97 2.678005 4 O s 70 -2.554537 3 C py
Vector 221 Occ=0.000000D+00 E= 2.033071D+00
MO Center= -6.4D-02, 6.3D-03, 1.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.406889 9 C s 271 -8.212396 10 C s
184 7.938104 7 C s 213 -7.478438 8 C s
126 6.723055 5 C s 155 -6.467737 6 C s
257 5.241767 9 C dxy 39 4.476838 2 C s
127 4.323348 5 C px 286 4.136795 10 C dxy
Vector 222 Occ=0.000000D+00 E= 2.090440D+00
MO Center= 1.3D-01, -1.0D-01, -1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.672826 9 C s 213 -7.181774 8 C s
184 7.044466 7 C s 267 -6.191396 10 C s
151 -5.955692 6 C s 68 5.872538 3 C s
39 -5.746957 2 C s 140 5.458128 5 C dxx
143 5.295539 5 C dyy 271 -5.288800 10 C s
Vector 223 Occ=0.000000D+00 E= 2.118154D+00
MO Center= -1.4D+00, -1.7D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.024374 6 C dxx 141 2.986465 5 C dxy
140 -2.832167 5 C dxx 97 -2.753845 4 O s
127 -2.686162 5 C px 69 -2.671406 3 C px
267 2.670370 10 C s 180 -2.642313 7 C s
68 -2.584946 3 C s 155 2.576252 6 C s
Vector 224 Occ=0.000000D+00 E= 2.189538D+00
MO Center= -1.6D+00, -9.1D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.171055 2 C s 141 -4.167835 5 C dxy
83 -3.984950 3 C dxy 74 3.078286 3 C py
362 -3.070655 18 H s 292 2.711329 11 H s
286 2.644294 10 C dxy 242 2.588873 9 C s
10 -2.526330 1 O s 217 -2.469793 8 C s
Vector 225 Occ=0.000000D+00 E= 2.196983D+00
MO Center= -4.8D-01, -3.0D-01, 5.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.485956 6 C dxy 155 6.837454 6 C s
126 -6.517347 5 C s 322 5.217622 14 H s
184 -5.096477 7 C s 143 -4.934309 5 C dyy
271 4.733142 10 C s 10 -4.528574 1 O s
285 4.111640 10 C dxx 213 3.930817 8 C s
Vector 226 Occ=0.000000D+00 E= 2.235730D+00
MO Center= -1.6D+00, -7.7D-01, 7.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.178936 2 C s 170 -5.177414 6 C dxy
322 -4.489262 14 H s 140 -4.160768 5 C dxx
217 -4.028332 8 C s 288 3.874126 10 C dyy
130 -3.739491 5 C s 362 -3.679981 18 H s
74 3.536371 3 C py 271 -3.529739 10 C s
Vector 227 Occ=0.000000D+00 E= 2.288303D+00
MO Center= 5.6D-01, 4.0D-01, -5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 10.309021 7 C dyy 332 -10.096066 15 H s
184 -8.665851 7 C s 180 7.378235 7 C s
322 7.022599 14 H s 227 -6.860530 8 C dxx
170 6.472081 6 C dxy 342 6.345497 16 H s
155 5.889416 6 C s 199 5.392383 7 C dxy
Vector 228 Occ=0.000000D+00 E= 2.299182D+00
MO Center= 8.9D-01, -1.8D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.206077 9 C dxy 352 12.869534 17 H s
227 12.323576 8 C dxx 342 -12.122058 16 H s
213 -11.380218 8 C s 242 11.083041 9 C s
238 -8.549641 9 C s 362 -8.419253 18 H s
288 8.134608 10 C dyy 209 8.049781 8 C s
Vector 229 Occ=0.000000D+00 E= 2.337775D+00
MO Center= -1.4D+00, -7.3D-01, 8.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.001044 8 C s 257 -8.393018 9 C dxy
242 -7.579432 9 C s 342 7.592406 16 H s
227 -7.523852 8 C dxx 271 7.436719 10 C s
332 -7.011554 15 H s 201 6.961851 7 C dyy
352 -6.903188 17 H s 184 -6.864427 7 C s
Vector 230 Occ=0.000000D+00 E= 2.407445D+00
MO Center= -1.9D+00, -9.9D-01, 8.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.615106 1 O s 292 -6.471817 11 H s
271 4.857550 10 C s 257 -4.822097 9 C dxy
83 -4.221329 3 C dxy 352 -4.132372 17 H s
288 -4.087069 10 C dyy 362 3.972811 18 H s
39 -3.580520 2 C s 12 3.519758 1 O py
Vector 231 Occ=0.000000D+00 E= 2.589098D+00
MO Center= -1.8D+00, 5.2D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.593738 4 O s 70 -6.367661 3 C py
271 5.544782 10 C s 128 4.365748 5 C py
68 -4.318069 3 C s 101 4.241171 4 O s
98 4.135780 4 O px 69 3.691839 3 C px
99 -3.703802 4 O py 39 -3.534274 2 C s
Vector 232 Occ=0.000000D+00 E= 2.605280D+00
MO Center= -9.9D-01, 6.9D-02, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.470706 2 C s 74 5.804598 3 C py
170 -5.542202 6 C dxy 141 -5.328703 5 C dxy
155 -4.605298 6 C s 130 -4.363690 5 C s
332 4.218314 15 H s 322 -4.118074 14 H s
73 3.847560 3 C px 201 -3.626279 7 C dyy
Vector 233 Occ=0.000000D+00 E= 2.628794D+00
MO Center= 1.1D+00, 4.8D-01, -9.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.490432 2 C s 74 3.382609 3 C py
73 2.385486 3 C px 141 -2.262797 5 C dxy
170 -2.031155 6 C dxy 97 -2.020785 4 O s
217 -1.851404 8 C s 246 -1.711018 9 C s
82 1.678348 3 C dxx 322 -1.636318 14 H s
Vector 234 Occ=0.000000D+00 E= 2.661846D+00
MO Center= -1.8D+00, -1.1D+00, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.043634 8 C s 43 -5.114149 2 C s
74 -4.554373 3 C py 73 -4.125459 3 C px
246 4.072318 9 C s 276 -4.009419 10 C px
72 -3.681213 3 C s 160 -3.123413 6 C px
161 -2.730234 6 C py 68 2.487481 3 C s
Vector 235 Occ=0.000000D+00 E= 2.736858D+00
MO Center= -4.8D-01, -3.4D-01, 2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -2.448084 12 H s 39 2.428805 2 C s
141 -2.260662 5 C dxy 83 -1.978518 3 C dxy
97 -1.873750 4 O s 170 -1.832879 6 C dxy
217 1.798589 8 C s 332 1.783466 15 H s
70 1.678693 3 C py 292 1.648937 11 H s
Vector 236 Occ=0.000000D+00 E= 2.783263D+00
MO Center= 2.1D+00, 6.5D-01, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.204872 9 C pz 183 1.174739 7 C pz
237 0.891315 9 C pz 179 -0.870351 7 C pz
43 0.843426 2 C s 231 -0.730759 8 C dyz
155 -0.455334 6 C s 287 0.445418 10 C dxz
213 -0.439074 8 C s 126 0.401706 5 C s
Vector 237 Occ=0.000000D+00 E= 2.790806D+00
MO Center= 2.1D+00, 6.6D-01, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.361554 8 C pz 208 -0.999352 8 C pz
43 -0.961059 2 C s 154 -0.717229 6 C pz
130 0.704157 5 C s 270 -0.668793 10 C pz
72 0.577075 3 C s 304 -0.529833 12 H s
150 0.526091 6 C pz 200 -0.520761 7 C dxz
Vector 238 Occ=0.000000D+00 E= 2.810957D+00
MO Center= 2.4D+00, 7.3D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.080961 2 C s 246 -4.733256 9 C s
127 4.591908 5 C px 68 4.345459 3 C s
352 -4.212653 17 H s 126 -4.089351 5 C s
217 -4.029799 8 C s 332 -3.807732 15 H s
131 3.751680 5 C px 69 2.894679 3 C px
Vector 239 Occ=0.000000D+00 E= 2.845768D+00
MO Center= 6.9D-01, 3.2D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.295135 2 C s 130 -1.460723 5 C s
68 1.340181 3 C s 302 1.300149 12 H s
154 -1.174331 6 C pz 72 -1.127774 3 C s
270 1.068381 10 C pz 10 0.875005 1 O s
144 0.844193 5 C dyz 150 0.832890 6 C pz
Vector 240 Occ=0.000000D+00 E= 2.878643D+00
MO Center= -6.9D-01, -5.5D-01, 5.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.886112 2 C s 188 3.081410 7 C s
130 -2.973507 5 C s 39 2.344238 2 C s
72 -2.345378 3 C s 126 1.895228 5 C s
302 -1.898300 12 H s 97 -1.816594 4 O s
70 1.624658 3 C py 160 -1.534441 6 C px
Vector 241 Occ=0.000000D+00 E= 2.898699D+00
MO Center= 1.1D+00, 2.4D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.297672 18 H s 322 -3.158309 14 H s
246 2.983555 9 C s 188 -2.547946 7 C s
332 -2.532362 15 H s 352 2.366220 17 H s
219 1.746196 8 C py 128 -1.719907 5 C py
273 1.630458 10 C py 156 -1.571328 6 C px
Vector 242 Occ=0.000000D+00 E= 2.910305D+00
MO Center= -1.5D-01, 1.1D-01, 6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.447434 2 C s 67 1.370273 3 C pz
39 1.218941 2 C s 217 -1.092001 8 C s
332 -1.026782 15 H s 362 0.988901 18 H s
312 -0.940030 13 H s 63 -0.905137 3 C pz
74 0.833826 3 C py 73 0.814770 3 C px
Vector 243 Occ=0.000000D+00 E= 2.964018D+00
MO Center= -6.6D-01, -9.5D-01, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.160990 2 C s 271 -4.647186 10 C s
130 -4.130133 5 C s 312 4.078112 13 H s
97 -4.018473 4 O s 72 -3.131095 3 C s
242 3.062440 9 C s 155 -3.024906 6 C s
39 -2.879756 2 C s 126 2.736217 5 C s
Vector 244 Occ=0.000000D+00 E= 2.993066D+00
MO Center= 1.2D+00, 6.0D-01, -7.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 5.141756 16 H s 213 4.822528 8 C s
214 -4.220341 8 C px 242 -3.173141 9 C s
227 -2.701107 8 C dxx 130 2.640714 5 C s
127 2.553500 5 C px 209 -2.518716 8 C s
184 -2.344078 7 C s 217 2.325955 8 C s
Vector 245 Occ=0.000000D+00 E= 3.037431D+00
MO Center= 1.4D+00, 2.4D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.979810 10 C s 131 -2.544929 5 C px
127 -2.502932 5 C px 246 2.473738 9 C s
39 -2.081300 2 C s 273 2.090224 10 C py
130 -2.041525 5 C s 70 -2.012574 3 C py
43 -1.912885 2 C s 159 1.849818 6 C s
Vector 246 Occ=0.000000D+00 E= 3.054075D+00
MO Center= 1.1D+00, 5.3D-01, -8.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.538069 2 C s 217 -1.245378 8 C s
73 1.149129 3 C px 74 1.054181 3 C py
276 0.998241 10 C px 131 0.986754 5 C px
246 -0.976234 9 C s 42 0.785815 2 C pz
362 0.766594 18 H s 39 0.702521 2 C s
Vector 247 Occ=0.000000D+00 E= 3.061944D+00
MO Center= 1.1D+00, 3.1D-01, -8.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.319859 6 C s 184 -5.321365 7 C s
322 3.794125 14 H s 242 3.746277 9 C s
186 3.527596 7 C py 97 3.461544 4 O s
156 3.242952 6 C px 157 -3.208958 6 C py
332 -3.179045 15 H s 352 3.098299 17 H s
Vector 248 Occ=0.000000D+00 E= 3.072980D+00
MO Center= 4.6D-01, 7.5D-02, -1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.711976 10 C s 242 -3.784893 9 C s
362 3.799877 18 H s 273 3.586374 10 C py
184 2.748759 7 C s 332 2.757985 15 H s
267 -2.515602 10 C s 127 -2.432822 5 C px
186 -2.221304 7 C py 288 -2.090874 10 C dyy
Vector 249 Occ=0.000000D+00 E= 3.100627D+00
MO Center= 4.4D-01, 8.8D-02, 8.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.311491 2 C s 127 2.908432 5 C px
43 2.690816 2 C s 97 2.354027 4 O s
217 2.357020 8 C s 246 -2.281436 9 C s
68 2.244234 3 C s 101 -2.106224 4 O s
74 1.969205 3 C py 131 1.966415 5 C px
Vector 250 Occ=0.000000D+00 E= 3.129436D+00
MO Center= 1.4D+00, 4.6D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.039515 2 C s 212 0.880683 8 C pz
125 -0.875595 5 C pz 14 -0.864452 1 O s
241 -0.829575 9 C pz 183 -0.818389 7 C pz
270 0.818600 10 C pz 154 0.799271 6 C pz
202 0.794752 7 C dyz 10 0.780179 1 O s
Vector 251 Occ=0.000000D+00 E= 3.157808D+00
MO Center= -1.5D+00, -1.1D+00, 4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.653305 2 C s 10 5.519349 1 O s
14 -4.825203 1 O s 130 -3.745928 5 C s
271 3.449236 10 C s 242 -3.030897 9 C s
184 -2.826774 7 C s 74 2.613046 3 C py
155 2.332405 6 C s 213 2.218975 8 C s
Vector 252 Occ=0.000000D+00 E= 3.184644D+00
MO Center= 9.3D-01, 1.7D-01, -7.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.059358 7 C s 43 2.699153 2 C s
155 -2.697737 6 C s 10 2.673581 1 O s
217 -2.663378 8 C s 242 2.625165 9 C s
271 -1.941030 10 C s 14 -1.846811 1 O s
214 1.791741 8 C px 127 1.773896 5 C px
Vector 253 Occ=0.000000D+00 E= 3.201950D+00
MO Center= -9.8D-01, -2.1D-01, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.832081 4 O s 312 2.543909 13 H s
101 -2.285493 4 O s 271 2.170211 10 C s
43 2.144509 2 C s 39 -2.103845 2 C s
74 1.997372 3 C py 116 -1.895176 4 O dzz
114 -1.871606 4 O dyy 70 -1.724554 3 C py
Vector 254 Occ=0.000000D+00 E= 3.229240D+00
MO Center= -1.3D+00, -3.9D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.920853 4 O s 213 -3.176205 8 C s
10 -2.932237 1 O s 72 2.729941 3 C s
155 -2.305109 6 C s 101 -2.179528 4 O s
184 1.964485 7 C s 352 1.846585 17 H s
116 -1.814060 4 O dzz 130 1.809721 5 C s
Vector 255 Occ=0.000000D+00 E= 3.252245D+00
MO Center= 8.7D-01, 4.0D-01, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.462490 5 C s 271 -3.100694 10 C s
213 -3.044236 8 C s 72 2.564973 3 C s
184 -2.338771 7 C s 130 2.232469 5 C s
273 -2.226042 10 C py 244 2.091751 9 C py
246 -2.025876 9 C s 352 1.915999 17 H s
Vector 256 Occ=0.000000D+00 E= 3.277424D+00
MO Center= 1.5D+00, 5.7D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.565817 9 C s 217 2.544566 8 C s
271 2.047819 10 C s 184 -1.624501 7 C s
126 -1.386082 5 C s 213 1.199292 8 C s
275 -1.173475 10 C s 155 1.151627 6 C s
342 1.110570 16 H s 214 -1.000297 8 C px
Vector 257 Occ=0.000000D+00 E= 3.281745D+00
MO Center= 1.3D+00, 5.3D-01, -9.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.784191 8 C s 242 -5.042591 9 C s
184 -4.792962 7 C s 271 2.853161 10 C s
130 2.665174 5 C s 39 2.599527 2 C s
275 -2.535395 10 C s 342 2.342407 16 H s
214 -2.291329 8 C px 131 2.226425 5 C px
Vector 258 Occ=0.000000D+00 E= 3.297883D+00
MO Center= 1.5D+00, 1.3D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.277816 8 C s 184 -1.921692 7 C s
39 1.477868 2 C s 242 -1.431837 9 C s
97 -1.358856 4 O s 10 -1.262639 1 O s
130 1.239594 5 C s 43 -1.190776 2 C s
126 1.067118 5 C s 70 0.937161 3 C py
Vector 259 Occ=0.000000D+00 E= 3.320189D+00
MO Center= 9.4D-01, 4.1D-01, -6.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.658310 9 C s 126 -3.019784 5 C s
213 1.653076 8 C s 157 -1.467438 6 C py
155 -1.369612 6 C s 272 -1.370324 10 C px
185 -1.358506 7 C px 215 1.354569 8 C py
83 -1.279427 3 C dxy 352 -1.269539 17 H s
Vector 260 Occ=0.000000D+00 E= 3.322576D+00
MO Center= 5.6D-01, 1.5D-01, -1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.219074 9 C s 126 3.028479 5 C s
184 2.948635 7 C s 271 -2.745610 10 C s
97 2.438407 4 O s 155 2.269747 6 C s
246 2.207911 9 C s 215 -1.852028 8 C py
70 -1.798408 3 C py 213 -1.625884 8 C s
Vector 261 Occ=0.000000D+00 E= 3.354391D+00
MO Center= 4.6D-01, 7.3D-02, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.871154 1 O s 39 -1.287219 2 C s
217 1.143272 8 C s 78 0.999503 3 C dxz
14 -0.864425 1 O s 246 0.857960 9 C s
194 -0.728987 7 C dxz 276 -0.720805 10 C px
84 -0.716105 3 C dxz 218 -0.713475 8 C px
Vector 262 Occ=0.000000D+00 E= 3.368572D+00
MO Center= 1.6D+00, 4.6D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.851312 10 C s 188 2.489894 7 C s
130 -1.969418 5 C s 184 -1.769346 7 C s
128 1.721857 5 C py 277 1.607977 10 C py
72 -1.420698 3 C s 39 -1.393932 2 C s
155 -1.374338 6 C s 242 1.325306 9 C s
Vector 263 Occ=0.000000D+00 E= 3.377996D+00
MO Center= 1.3D+00, 4.5D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.798496 10 C s 155 6.309239 6 C s
128 -4.698986 5 C py 43 -4.048753 2 C s
10 -3.592554 1 O s 273 -3.467604 10 C py
186 3.374406 7 C py 190 3.252272 7 C py
157 -3.145047 6 C py 246 3.105134 9 C s
Vector 264 Occ=0.000000D+00 E= 3.387857D+00
MO Center= 7.0D-01, 8.0D-02, -3.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.310877 10 C s 126 4.254768 5 C s
43 -3.255876 2 C s 131 -3.071687 5 C px
10 -2.597466 1 O s 243 2.339096 9 C px
213 -2.266245 8 C s 352 -2.260321 17 H s
39 -2.243154 2 C s 184 -2.232017 7 C s
Vector 265 Occ=0.000000D+00 E= 3.401132D+00
MO Center= 1.5D+00, 3.4D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.787285 5 C s 217 5.712518 8 C s
127 3.983249 5 C px 126 3.959963 5 C s
218 -3.819737 8 C px 155 -3.762163 6 C s
273 -3.456513 10 C py 271 -3.332843 10 C s
188 -3.050236 7 C s 43 -2.846503 2 C s
Vector 266 Occ=0.000000D+00 E= 3.418714D+00
MO Center= 7.0D-02, 1.2D-02, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.438193 8 C s 130 2.599959 5 C s
155 -2.598546 6 C s 39 2.479538 2 C s
217 2.403159 8 C s 126 -2.361181 5 C s
43 -2.092355 2 C s 244 -1.860555 9 C py
131 1.623730 5 C px 170 1.610855 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.432039D+00
MO Center= -4.2D-01, -2.5D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.970480 9 C s 10 3.949596 1 O s
213 -2.901924 8 C s 130 -2.774663 5 C s
39 -2.708184 2 C s 70 -2.624848 3 C py
72 -2.296208 3 C s 127 -2.293121 5 C px
43 2.255872 2 C s 128 2.174685 5 C py
Vector 268 Occ=0.000000D+00 E= 3.454259D+00
MO Center= -2.9D-01, -4.5D-01, 9.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -4.509212 8 C s 43 4.476566 2 C s
39 4.440228 2 C s 68 -3.952053 3 C s
213 -3.384765 8 C s 276 2.501829 10 C px
130 -2.476287 5 C s 70 2.270558 3 C py
41 2.058318 2 C py 126 2.026784 5 C s
Vector 269 Occ=0.000000D+00 E= 3.466028D+00
MO Center= -1.5D-01, -4.2D-01, 7.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.518001 8 C s 68 4.020347 3 C s
39 -3.522912 2 C s 43 -3.231810 2 C s
155 -3.212178 6 C s 130 2.982996 5 C s
126 -2.752792 5 C s 70 -2.588748 3 C py
10 -2.458787 1 O s 128 2.423738 5 C py
Vector 270 Occ=0.000000D+00 E= 3.488777D+00
MO Center= 1.1D+00, 8.7D-02, -8.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.936292 7 C s 213 -5.137372 8 C s
68 -3.568273 3 C s 155 -3.509478 6 C s
186 -3.214362 7 C py 332 3.057193 15 H s
352 3.008743 17 H s 322 -2.953936 14 H s
271 -2.790091 10 C s 342 -2.766208 16 H s
Vector 271 Occ=0.000000D+00 E= 3.494806D+00
MO Center= 1.2D+00, 1.3D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.970272 5 C s 271 -6.121908 10 C s
72 4.971986 3 C s 246 -4.787718 9 C s
127 4.577108 5 C px 242 4.466411 9 C s
217 4.407371 8 C s 188 -3.777583 7 C s
213 -3.640619 8 C s 257 3.266796 9 C dxy
Vector 272 Occ=0.000000D+00 E= 3.528773D+00
MO Center= 5.1D-01, 3.0D-02, -1.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.443509 3 C s 126 -3.990840 5 C s
271 3.667488 10 C s 213 2.770290 8 C s
184 -2.709299 7 C s 242 -2.491881 9 C s
39 -2.412759 2 C s 352 -2.258220 17 H s
128 1.836759 5 C py 342 1.834605 16 H s
Vector 273 Occ=0.000000D+00 E= 3.539157D+00
MO Center= 7.3D-01, 8.8D-02, -3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.620371 10 C s 126 -4.720714 5 C s
128 4.489954 5 C py 242 -3.962417 9 C s
184 -3.544669 7 C s 213 3.331900 8 C s
352 -3.169536 17 H s 68 2.985018 3 C s
97 2.748329 4 O s 267 -2.713506 10 C s
Vector 274 Occ=0.000000D+00 E= 3.541919D+00
MO Center= 1.5D+00, 4.0D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.306406 3 C s 126 -1.274279 5 C s
271 1.244203 10 C s 202 -0.895219 7 C dyz
10 0.863392 1 O s 342 0.864596 16 H s
257 -0.851903 9 C dxy 196 0.821577 7 C dyz
281 -0.790425 10 C dxz 64 -0.768368 3 C s
Vector 275 Occ=0.000000D+00 E= 3.564015D+00
MO Center= 8.4D-01, -1.1D-01, -5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.302162 8 C s 155 2.253363 6 C s
312 -1.841264 13 H s 38 1.607365 2 C pz
128 -1.539065 5 C py 68 1.354883 3 C s
126 -1.308084 5 C s 184 -1.311658 7 C s
246 -1.268811 9 C s 302 1.269877 12 H s
Vector 276 Occ=0.000000D+00 E= 3.576369D+00
MO Center= 4.8D-01, 2.4D-01, 1.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.580351 9 C s 271 -4.527917 10 C s
72 -3.054935 3 C s 213 -3.024461 8 C s
131 -2.956351 5 C px 332 2.854520 15 H s
188 2.737577 7 C s 97 -2.665994 4 O s
130 -2.529520 5 C s 43 -2.401845 2 C s
Vector 277 Occ=0.000000D+00 E= 3.589214D+00
MO Center= 5.3D-01, 2.3D-01, 9.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.857079 6 C s 126 -4.851409 5 C s
128 -3.509028 5 C py 170 3.248951 6 C dxy
342 2.653427 16 H s 362 2.576964 18 H s
227 -2.546446 8 C dxx 130 -2.380201 5 C s
201 2.353571 7 C dyy 157 -2.278410 6 C py
Vector 278 Occ=0.000000D+00 E= 3.596557D+00
MO Center= 4.2D-01, -1.7D-01, 2.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.774869 8 C s 155 3.030148 6 C s
184 -3.031070 7 C s 242 -2.592741 9 C s
312 -2.532382 13 H s 39 2.435630 2 C s
43 2.325243 2 C s 131 1.944932 5 C px
70 1.901004 3 C py 128 -1.842347 5 C py
Vector 279 Occ=0.000000D+00 E= 3.610615D+00
MO Center= 7.3D-01, -2.6D-02, -3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.898323 6 C s 128 -6.116109 5 C py
184 -4.548089 7 C s 97 -4.121494 4 O s
271 -3.964671 10 C s 70 3.438840 3 C py
213 3.001030 8 C s 69 -2.609990 3 C px
83 2.041878 3 C dxy 272 2.033947 10 C px
Vector 280 Occ=0.000000D+00 E= 3.619601D+00
MO Center= -5.2D-01, -3.0D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.543209 6 C s 126 -4.825065 5 C s
43 3.856876 2 C s 128 -3.192562 5 C py
74 2.987749 3 C py 39 2.804438 2 C s
217 -2.541973 8 C s 170 2.239391 6 C dxy
157 -1.866882 6 C py 55 1.825448 2 C dxz
Vector 281 Occ=0.000000D+00 E= 3.634834D+00
MO Center= 1.7D-01, -1.3D-01, 4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.939906 8 C s 242 -2.680011 9 C s
302 -2.691687 12 H s 184 -2.180552 7 C s
43 -2.080908 2 C s 40 1.794910 2 C px
74 -1.700293 3 C py 217 1.627355 8 C s
130 1.618089 5 C s 272 1.543521 10 C px
Vector 282 Occ=0.000000D+00 E= 3.656911D+00
MO Center= -6.3D-01, -5.8D-01, 7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.108730 10 C s 126 -5.095969 5 C s
155 4.973954 6 C s 242 -4.374759 9 C s
342 3.409713 16 H s 332 -3.281750 15 H s
127 -2.873878 5 C px 227 -2.845101 8 C dxx
39 -2.815640 2 C s 201 2.767038 7 C dyy
Vector 283 Occ=0.000000D+00 E= 3.691252D+00
MO Center= 1.2D+00, 3.7D-01, -9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.391387 8 C s 217 -3.714478 8 C s
130 -3.387987 5 C s 242 -3.228792 9 C s
39 -2.627326 2 C s 43 2.174987 2 C s
141 -2.185167 5 C dxy 169 -2.154557 6 C dxx
246 2.154438 9 C s 244 -2.034549 9 C py
Vector 284 Occ=0.000000D+00 E= 3.712189D+00
MO Center= 1.2D-01, -2.1D-01, 5.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.165560 8 C s 242 -6.033995 9 C s
155 5.814767 6 C s 184 -5.146399 7 C s
126 -4.583011 5 C s 271 4.534784 10 C s
217 -3.289843 8 C s 157 -2.710777 6 C py
186 2.521022 7 C py 97 -2.255390 4 O s
Vector 285 Occ=0.000000D+00 E= 3.720912D+00
MO Center= -2.2D-01, -4.8D-01, 7.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.595600 2 C s 217 -2.781010 8 C s
242 1.766828 9 C s 74 1.740762 3 C py
246 -1.696294 9 C s 130 -1.468097 5 C s
272 -1.474023 10 C px 54 -1.447639 2 C dxy
188 1.365347 7 C s 70 -1.354885 3 C py
Vector 286 Occ=0.000000D+00 E= 3.734956D+00
MO Center= 4.2D-01, 3.1D-01, -2.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.873530 3 C s 43 6.901046 2 C s
127 6.238563 5 C px 69 4.453415 3 C px
155 -3.918403 6 C s 199 -3.922746 7 C dxy
159 -3.801330 6 C s 184 3.239667 7 C s
74 3.122803 3 C py 213 -2.984478 8 C s
Vector 287 Occ=0.000000D+00 E= 3.743537D+00
MO Center= 3.7D-01, -3.2D-02, 1.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.931112 5 C s 155 -6.725114 6 C s
184 5.496890 7 C s 213 -5.329006 8 C s
257 -4.104995 9 C dxy 242 3.978743 9 C s
271 -3.543440 10 C s 273 -3.059289 10 C py
217 2.753956 8 C s 214 2.702937 8 C px
Vector 288 Occ=0.000000D+00 E= 3.757435D+00
MO Center= 9.2D-01, 2.2D-01, -4.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.694758 6 C s 126 5.634302 5 C s
242 4.679058 9 C s 213 -4.636943 8 C s
184 4.451493 7 C s 43 -3.940885 2 C s
271 -3.067731 10 C s 257 -2.926392 9 C dxy
74 -2.714402 3 C py 217 2.617830 8 C s
Vector 289 Occ=0.000000D+00 E= 3.773314D+00
MO Center= 1.0D+00, -2.4D-02, -9.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.966539 7 C s 246 -6.950419 9 C s
126 -5.562570 5 C s 219 -5.501523 8 C py
68 4.447204 3 C s 271 4.398107 10 C s
275 -4.218325 10 C s 248 -3.715543 9 C py
128 3.651621 5 C py 257 3.603423 9 C dxy
Vector 290 Occ=0.000000D+00 E= 3.836964D+00
MO Center= 1.1D-01, 6.7D-02, 3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.753039 7 C s 242 10.028681 9 C s
155 -9.725720 6 C s 213 -9.764581 8 C s
271 -9.240566 10 C s 217 -8.818459 8 C s
126 6.764313 5 C s 68 6.563971 3 C s
156 -4.465459 6 C px 214 4.466995 8 C px
Vector 291 Occ=0.000000D+00 E= 3.845674D+00
MO Center= -2.0D+00, -4.8D-01, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.316121 5 C s 242 8.014465 9 C s
271 -7.902462 10 C s 184 7.600170 7 C s
155 -7.450172 6 C s 213 -7.396248 8 C s
257 -4.207758 9 C dxy 127 3.686389 5 C px
186 -3.671008 7 C py 214 3.466880 8 C px
Vector 292 Occ=0.000000D+00 E= 3.862978D+00
MO Center= -3.7D-01, -1.5D-01, 3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.158735 10 C s 126 13.088334 5 C s
155 -10.619113 6 C s 213 -10.537916 8 C s
184 10.206503 7 C s 242 10.246031 9 C s
127 8.343897 5 C px 273 -6.537668 10 C py
257 -5.802425 9 C dxy 214 4.699751 8 C px
Vector 293 Occ=0.000000D+00 E= 3.929612D+00
MO Center= -5.5D-01, -8.9D-01, 9.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.649749 10 C s 126 -4.959668 5 C s
242 -4.849965 9 C s 141 -3.615881 5 C dxy
184 -3.354494 7 C s 213 3.359687 8 C s
267 -3.301848 10 C s 83 -3.243826 3 C dxy
170 -2.949331 6 C dxy 43 2.844201 2 C s
Vector 294 Occ=0.000000D+00 E= 3.934203D+00
MO Center= 2.7D+00, 8.8D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.912559 10 C s 127 -0.750186 5 C px
246 0.738633 9 C s 347 -0.731909 16 H pz
43 -0.611569 2 C s 350 0.575075 16 H pz
302 0.570941 12 H s 14 -0.561540 1 O s
337 -0.562026 15 H pz 357 -0.561725 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.957683D+00
MO Center= 6.2D-01, -2.6D-01, -3.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.637618 5 C dxy 286 -2.432195 10 C dxy
169 1.911434 6 C dxx 228 1.779689 8 C dxy
185 1.660568 7 C px 157 1.646184 6 C py
271 -1.636700 10 C s 272 -1.481980 10 C px
181 1.463547 7 C px 243 -1.462880 9 C px
Vector 296 Occ=0.000000D+00 E= 3.970257D+00
MO Center= 1.8D+00, 7.3D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.150770 5 C py 43 2.081019 2 C s
272 1.537658 10 C px 286 1.391403 10 C dxy
39 1.355590 2 C s 271 -1.248042 10 C s
157 -1.172330 6 C py 141 -1.071144 5 C dxy
246 -1.034006 9 C s 362 -1.018931 18 H s
Vector 297 Occ=0.000000D+00 E= 3.980213D+00
MO Center= 6.7D-01, -1.3D-01, -7.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.395059 5 C py 141 2.340569 5 C dxy
130 -2.327481 5 C s 126 2.034662 5 C s
246 2.040369 9 C s 272 -1.844307 10 C px
155 -1.796417 6 C s 157 1.779567 6 C py
68 -1.768063 3 C s 131 -1.696309 5 C px
Vector 298 Occ=0.000000D+00 E= 3.990901D+00
MO Center= 1.5D+00, 4.2D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.496589 5 C s 68 -2.125978 3 C s
130 -1.923384 5 C s 271 -1.759972 10 C s
352 1.306033 17 H s 288 1.291257 10 C dyy
141 1.262546 5 C dxy 72 -1.233427 3 C s
242 1.169638 9 C s 188 1.114612 7 C s
Vector 299 Occ=0.000000D+00 E= 3.998129D+00
MO Center= 5.8D-01, -5.5D-01, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.883907 10 C s 126 -4.175659 5 C s
39 -3.087370 2 C s 288 -3.058557 10 C dyy
362 2.982527 18 H s 68 2.851114 3 C s
130 2.783869 5 C s 43 -2.734654 2 C s
267 -2.621046 10 C s 83 -2.576737 3 C dxy
Vector 300 Occ=0.000000D+00 E= 4.016104D+00
MO Center= 1.2D-01, 2.2D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.345417 6 C s 362 -2.803829 18 H s
128 -2.667493 5 C py 271 -2.619916 10 C s
288 2.593595 10 C dyy 184 -2.405594 7 C s
272 2.200273 10 C px 267 2.143904 10 C s
83 2.050389 3 C dxy 140 -1.735654 5 C dxx
Vector 301 Occ=0.000000D+00 E= 4.016935D+00
MO Center= 1.0D+00, 1.8D-01, 1.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.276467 6 C s 128 -1.671572 5 C py
362 -1.501401 18 H s 246 -1.430244 9 C s
184 -1.374891 7 C s 288 1.380362 10 C dyy
271 -1.308089 10 C s 272 1.265960 10 C px
267 1.172855 10 C s 83 1.117961 3 C dxy
Vector 302 Occ=0.000000D+00 E= 4.062572D+00
MO Center= 4.4D-01, 1.9D-01, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.209888 6 C s 126 5.690813 5 C s
184 4.535569 7 C s 246 3.833216 9 C s
332 3.688256 15 H s 170 -3.502198 6 C dxy
201 -3.373383 7 C dyy 322 -3.224105 14 H s
68 -2.894024 3 C s 72 -2.763247 3 C s
Vector 303 Occ=0.000000D+00 E= 4.079938D+00
MO Center= -3.4D-03, -3.1D-01, 1.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.908783 2 C s 213 -3.846321 8 C s
342 -3.129583 16 H s 209 3.075957 8 C s
227 2.767516 8 C dxx 73 2.052710 3 C px
286 -1.979107 10 C dxy 170 1.959965 6 C dxy
122 -1.857239 5 C s 130 -1.861423 5 C s
Vector 304 Occ=0.000000D+00 E= 4.087962D+00
MO Center= 1.1D+00, 3.4D-01, -7.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.687201 10 C s 184 -2.993219 7 C s
332 -2.794188 15 H s 201 2.740144 7 C dyy
155 -2.632611 6 C s 322 -2.637633 14 H s
170 -2.607425 6 C dxy 213 2.592203 8 C s
180 2.519121 7 C s 141 -2.480544 5 C dxy
Vector 305 Occ=0.000000D+00 E= 4.115562D+00
MO Center= 7.8D-01, -1.5D-02, -5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.439880 6 C s 126 -11.462233 5 C s
184 -10.413922 7 C s 213 10.085627 8 C s
242 -7.856855 9 C s 227 -4.762916 8 C dxx
271 4.506249 10 C s 342 4.515968 16 H s
209 -4.255936 8 C s 201 4.078667 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.140049D+00
MO Center= 1.3D+00, 3.5D-01, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.831483 10 C s 242 8.999362 9 C s
126 7.867743 5 C s 213 -5.165384 8 C s
352 4.254907 17 H s 238 -3.988026 9 C s
273 -3.630611 10 C py 362 -3.398618 18 H s
288 3.207573 10 C dyy 256 -3.141884 9 C dxx
Vector 307 Occ=0.000000D+00 E= 4.141454D+00
MO Center= 3.5D-01, 1.4D-01, 4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.607091 8 C s 242 -5.294513 9 C s
140 -5.103704 5 C dxx 184 -4.761029 7 C s
64 3.198530 3 C s 130 -3.123048 5 C s
322 -2.847443 14 H s 68 -2.611785 3 C s
214 -2.572570 8 C px 288 2.527345 10 C dyy
Vector 308 Occ=0.000000D+00 E= 4.158077D+00
MO Center= 3.9D-01, -7.8D-02, -5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.861740 7 C s 155 -4.673701 6 C s
213 -4.338957 8 C s 242 4.044370 9 C s
271 -2.952414 10 C s 43 -2.865012 2 C s
209 2.680067 8 C s 68 2.281554 3 C s
238 -2.259968 9 C s 286 -2.261462 10 C dxy
Vector 309 Occ=0.000000D+00 E= 4.202334D+00
MO Center= 8.7D-01, 4.1D-01, -6.7D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.123577 10 C s 184 8.045516 7 C s
242 7.210865 9 C s 155 -6.086747 6 C s
217 5.501286 8 C s 213 -4.683010 8 C s
180 -3.793996 7 C s 267 3.625256 10 C s
151 3.534789 6 C s 131 3.408548 5 C px
Vector 310 Occ=0.000000D+00 E= 4.206507D+00
MO Center= -1.4D+00, -7.4D-01, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.703019 7 C s 213 -4.317046 8 C s
130 4.044504 5 C s 217 3.910481 8 C s
242 2.919106 9 C s 188 -2.561271 7 C s
271 -2.549975 10 C s 68 2.450695 3 C s
141 2.186485 5 C dxy 72 1.983276 3 C s
Vector 311 Occ=0.000000D+00 E= 4.228221D+00
MO Center= -6.0D-01, -3.6D-01, 9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.800880 8 C s 217 -3.827807 8 C s
242 -3.201757 9 C s 275 2.315952 10 C s
159 2.296052 6 C s 244 -2.161874 9 C py
257 2.114900 9 C dxy 230 -1.992217 8 C dyy
184 -1.966821 7 C s 180 1.853372 7 C s
Vector 312 Occ=0.000000D+00 E= 4.239523D+00
MO Center= 3.2D-01, -4.7D-01, 4.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.667652 9 C s 130 3.778401 5 C s
126 -3.543716 5 C s 246 -3.207439 9 C s
72 2.924176 3 C s 185 -2.588753 7 C px
131 2.556089 5 C px 10 -2.419206 1 O s
40 -2.411406 2 C px 155 -2.416660 6 C s
Vector 313 Occ=0.000000D+00 E= 4.250755D+00
MO Center= 7.4D-01, -1.6D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.309215 8 C py 246 -2.946785 9 C s
244 2.770918 9 C py 40 2.712283 2 C px
184 -2.646865 7 C s 242 2.637671 9 C s
10 2.080882 1 O s 185 -1.992487 7 C px
130 1.799807 5 C s 72 1.719826 3 C s
Vector 314 Occ=0.000000D+00 E= 4.262894D+00
MO Center= -1.0D+00, -6.6D-01, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.461366 8 C s 39 3.497143 2 C s
72 -3.164567 3 C s 140 -2.941352 5 C dxx
69 2.895053 3 C px 276 -2.653006 10 C px
213 -2.611825 8 C s 151 2.395041 6 C s
155 -2.301714 6 C s 161 -2.291532 6 C py
Vector 315 Occ=0.000000D+00 E= 4.332942D+00
MO Center= 1.2D-01, -1.8D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.745318 2 C s 126 -4.376062 5 C s
128 3.846771 5 C py 272 -3.649718 10 C px
185 3.298015 7 C px 215 -3.273615 8 C py
243 -3.251752 9 C px 141 -3.067374 5 C dxy
242 2.941250 9 C s 213 -2.847086 8 C s
Vector 316 Occ=0.000000D+00 E= 4.359486D+00
MO Center= 1.5D+00, 7.4D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.727921 5 C py 215 -5.250603 8 C py
185 4.878647 7 C px 188 -4.694978 7 C s
272 -4.425047 10 C px 244 -4.177994 9 C py
342 3.928923 16 H s 242 -3.907808 9 C s
157 3.884399 6 C py 209 -3.605434 8 C s
Vector 317 Occ=0.000000D+00 E= 4.424907D+00
MO Center= 8.1D-01, -5.5D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.348282 5 C py 272 -5.733182 10 C px
157 4.333442 6 C py 185 4.183138 7 C px
243 -4.119890 9 C px 215 -3.862319 8 C py
156 3.775429 6 C px 242 3.466705 9 C s
332 3.124054 15 H s 141 2.963759 5 C dxy
Vector 318 Occ=0.000000D+00 E= 4.474142D+00
MO Center= 1.5D+00, 2.2D-01, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.342694 17 H s 362 -6.894832 18 H s
170 6.633937 6 C dxy 288 5.801898 10 C dyy
257 5.448216 9 C dxy 184 4.953996 7 C s
322 4.804088 14 H s 155 -4.699418 6 C s
332 -3.978737 15 H s 259 -3.629510 9 C dyy
Vector 319 Occ=0.000000D+00 E= 4.523337D+00
MO Center= 4.7D-01, 3.1D-01, 1.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.232960 5 C s 213 -4.997056 8 C s
322 -4.726740 14 H s 180 -4.666440 7 C s
151 4.476731 6 C s 122 -4.367348 5 C s
230 4.344481 8 C dyy 68 -4.229913 3 C s
143 -4.223481 5 C dyy 169 4.086728 6 C dxx
Vector 320 Occ=0.000000D+00 E= 4.586323D+00
MO Center= 4.8D-01, -1.1D-01, 4.6D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.440725 10 C s 126 -7.463388 5 C s
155 6.892945 6 C s 143 5.579502 5 C dyy
342 5.563348 16 H s 242 -5.457380 9 C s
170 -5.039511 6 C dxy 227 -4.699472 8 C dxx
184 -4.501402 7 C s 43 -4.455735 2 C s
Vector 321 Occ=0.000000D+00 E= 4.686724D+00
MO Center= 1.4D+00, 8.1D-01, -9.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.826365 18 H s 184 2.799708 7 C s
271 -2.219965 10 C s 288 -1.956679 10 C dyy
246 -1.919666 9 C s 188 1.683656 7 C s
277 1.648130 10 C py 332 -1.546056 15 H s
333 -1.450244 15 H s 286 -1.371054 10 C dxy
Vector 322 Occ=0.000000D+00 E= 4.697835D+00
MO Center= 1.9D+00, -2.2D-02, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.747636 5 C s 131 2.973064 5 C px
242 2.526569 9 C s 213 2.384400 8 C s
170 2.296776 6 C dxy 322 2.174629 14 H s
72 2.024475 3 C s 217 2.010895 8 C s
155 -1.961600 6 C s 188 -1.808411 7 C s
Vector 323 Occ=0.000000D+00 E= 4.763135D+00
MO Center= 5.9D-02, -4.5D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.742701 2 C s 131 4.102208 5 C px
155 3.359843 6 C s 159 -3.241947 6 C s
246 -3.160334 9 C s 74 2.939836 3 C py
73 2.809738 3 C px 271 2.821671 10 C s
170 -2.573213 6 C dxy 217 2.521577 8 C s
Vector 324 Occ=0.000000D+00 E= 4.955976D+00
MO Center= 1.0D-01, -1.6D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.887512 5 C s 43 -4.223522 2 C s
217 3.437830 8 C s 188 -3.350298 7 C s
72 2.807229 3 C s 131 2.359592 5 C px
123 -2.271419 5 C px 73 -1.972552 3 C px
126 1.911717 5 C s 277 -1.815625 10 C py
Vector 325 Occ=0.000000D+00 E= 5.033583D+00
MO Center= -1.6D+00, -1.7D+00, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.611212 9 C s 126 -1.449731 5 C s
130 -1.305700 5 C s 72 -1.202924 3 C s
38 1.181177 2 C pz 43 1.128961 2 C s
271 1.020875 10 C s 51 -0.979206 2 C dyz
189 -0.872437 7 C px 161 -0.865138 6 C py
Vector 326 Occ=0.000000D+00 E= 5.058965D+00
MO Center= -2.2D+00, 4.1D-01, 2.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.576953 5 C s 130 1.497727 5 C s
96 1.477829 4 O pz 246 -1.259257 9 C s
92 -1.178626 4 O pz 72 1.057931 3 C s
100 -1.044380 4 O pz 271 1.027788 10 C s
131 0.931052 5 C px 39 -0.891841 2 C s
Vector 327 Occ=0.000000D+00 E= 5.088926D+00
MO Center= 1.9D+00, 8.4D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.894969 10 C dxy 128 1.867175 5 C py
141 1.774261 5 C dxy 155 -1.546075 6 C s
217 -1.488462 8 C s 182 1.472515 7 C py
180 -1.452189 7 C s 124 1.407134 5 C py
211 1.382935 8 C py 272 -1.381739 10 C px
Vector 328 Occ=0.000000D+00 E= 5.100612D+00
MO Center= 1.8D+00, 9.4D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.893578 9 C py 259 -1.838649 9 C dyy
68 1.667559 3 C s 217 -1.648200 8 C s
209 1.616609 8 C s 352 1.569188 17 H s
362 -1.550286 18 H s 43 -1.538465 2 C s
238 -1.514405 9 C s 246 1.491648 9 C s
Vector 329 Occ=0.000000D+00 E= 5.123121D+00
MO Center= -1.9D+00, -1.1D+00, 4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.356615 2 C s 130 -2.325878 5 C s
74 1.769735 3 C py 217 -1.673551 8 C s
126 1.662000 5 C s 46 1.302465 2 C pz
73 1.270769 3 C px 271 -1.273528 10 C s
9 -1.189124 1 O pz 39 1.141512 2 C s
Vector 330 Occ=0.000000D+00 E= 5.135262D+00
MO Center= 2.9D-01, -3.7D-01, -3.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.587438 2 C s 277 2.002892 10 C py
332 1.994379 15 H s 74 1.949077 3 C py
201 -1.894019 7 C dyy 141 -1.791261 5 C dxy
130 -1.744853 5 C s 151 1.660764 6 C s
188 1.627333 7 C s 170 -1.594643 6 C dxy
Vector 331 Occ=0.000000D+00 E= 5.232933D+00
MO Center= 2.0D+00, 5.9D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.101170 8 C dxx 257 -4.837956 9 C dxy
201 4.678109 7 C dyy 342 4.200319 16 H s
170 3.851218 6 C dxy 352 -3.820954 17 H s
332 -3.777770 15 H s 68 3.575254 3 C s
288 -3.355679 10 C dyy 180 3.076455 7 C s
Vector 332 Occ=0.000000D+00 E= 5.289600D+00
MO Center= 1.4D+00, 6.4D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.661310 7 C px 228 2.465686 8 C dxy
199 -2.432413 7 C dxy 211 -2.439108 8 C py
124 2.322406 5 C py 43 -2.234919 2 C s
246 2.226356 9 C s 141 2.194087 5 C dxy
152 2.201471 6 C px 268 -2.144260 10 C px
Vector 333 Occ=0.000000D+00 E= 5.394292D+00
MO Center= -1.5D+00, 3.6D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.461638 2 C s 141 4.501701 5 C dxy
130 -3.223545 5 C s 74 3.124147 3 C py
73 2.736861 3 C px 69 -2.446947 3 C px
127 -2.344279 5 C px 83 2.225543 3 C dxy
288 2.141478 10 C dyy 155 1.995490 6 C s
Vector 334 Occ=0.000000D+00 E= 5.763101D+00
MO Center= -2.7D+00, -1.3D+00, 1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.070279 2 C s 70 2.250319 3 C py
127 1.989884 5 C px 82 1.796491 3 C dxx
69 1.669335 3 C px 217 -1.615164 8 C s
271 -1.516572 10 C s 36 1.276673 2 C px
7 1.183138 1 O px 8 1.168993 1 O py
Vector 335 Occ=0.000000D+00 E= 5.992105D+00
MO Center= -3.0D+00, -1.5D+00, 1.1D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.086389 8 C s 292 1.656693 11 H s
72 -1.575780 3 C s 8 -1.466075 1 O py
7 1.263160 1 O px 160 -1.027392 6 C px
276 -1.024661 10 C px 275 -1.001532 10 C s
25 0.927978 1 O dxy 27 -0.919223 1 O dyy
Vector 336 Occ=0.000000D+00 E= 6.272038D+00
MO Center= -1.9D+00, 4.7D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.707584 3 C dxy 143 2.378024 5 C dyy
65 2.348373 3 C px 155 2.149177 6 C s
66 -1.728131 3 C py 95 -1.716259 4 O py
94 1.643936 4 O px 170 -1.590676 6 C dxy
64 -1.546916 3 C s 257 1.535020 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.812536D+00
MO Center= -2.1D+00, 7.0D-01, 3.1D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.410079 4 O dxz 109 1.319483 4 O dyz
43 -0.959050 2 C s 39 -0.848887 2 C s
113 -0.753517 4 O dxz 115 -0.714611 4 O dyz
130 0.714053 5 C s 72 0.548771 3 C s
14 0.492048 1 O s 86 0.487465 3 C dyz
Vector 338 Occ=0.000000D+00 E= 6.911819D+00
MO Center= -2.4D+00, -8.3D-02, 2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.460003 8 C s 83 -1.046279 3 C dxy
106 -0.950599 4 O dxy 39 -0.892178 2 C s
69 -0.800980 3 C px 22 -0.762281 1 O dyz
110 0.728738 4 O dzz 275 -0.729964 10 C s
155 0.678824 6 C s 112 0.648956 4 O dxy
Vector 339 Occ=0.000000D+00 E= 6.962483D+00
MO Center= -2.8D+00, -1.0D+00, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.483108 1 O dyz 39 -1.026146 2 C s
83 -1.016080 3 C dxy 28 -0.933446 1 O dyz
217 0.876274 8 C s 126 -0.828720 5 C s
141 -0.787436 5 C dxy 43 -0.772467 2 C s
130 0.747761 5 C s 97 0.710360 4 O s
Vector 340 Occ=0.000000D+00 E= 7.015746D+00
MO Center= -2.5D+00, -1.3D-01, 2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.131842 4 O dyz 20 1.085591 1 O dxz
107 0.974111 4 O dxz 115 0.812230 4 O dyz
39 0.781100 2 C s 26 -0.735596 1 O dxz
83 0.711898 3 C dxy 113 -0.707333 4 O dxz
69 0.694340 3 C px 126 -0.681562 5 C s
Vector 341 Occ=0.000000D+00 E= 7.074023D+00
MO Center= -2.7D+00, -7.8D-01, 1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.341415 1 O dxz 26 -0.975280 1 O dxz
127 0.957916 5 C px 109 0.898422 4 O dyz
55 -0.865065 2 C dxz 246 -0.866337 9 C s
69 0.815552 3 C px 107 -0.816759 4 O dxz
19 -0.743317 1 O dxy 115 -0.676975 4 O dyz
Vector 342 Occ=0.000000D+00 E= 7.171354D+00
MO Center= -2.9D+00, -1.3D+00, 8.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.384480 1 O s 43 -1.521683 2 C s
217 1.333601 8 C s 12 1.148931 1 O py
19 -1.149957 1 O dxy 292 -1.118469 11 H s
25 0.912225 1 O dxy 68 -0.839942 3 C s
54 0.824900 2 C dxy 74 -0.802930 3 C py
Vector 343 Occ=0.000000D+00 E= 7.278228D+00
MO Center= -3.0D+00, -1.3D+00, 9.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.096393 1 O s 97 2.209335 4 O s
70 -1.946652 3 C py 39 -1.905953 2 C s
130 1.842667 5 C s 271 1.682026 10 C s
68 1.538700 3 C s 128 1.445999 5 C py
131 1.413930 5 C px 188 -1.414838 7 C s
Vector 344 Occ=0.000000D+00 E= 7.311387D+00
MO Center= -2.2D+00, 4.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.259106 4 O s 271 3.099548 10 C s
39 -2.638084 2 C s 70 -2.592118 3 C py
85 -2.568740 3 C dyy 98 2.150057 4 O px
128 2.008071 5 C py 10 -1.703887 1 O s
35 1.679315 2 C s 242 -1.579583 9 C s
Vector 345 Occ=0.000000D+00 E= 7.359807D+00
MO Center= -2.2D+00, 4.1D-01, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.719019 4 O s 43 -2.924786 2 C s
82 -2.760294 3 C dxx 141 2.375982 5 C dxy
126 -2.153263 5 C s 99 -2.013893 4 O py
74 -1.974977 3 C py 130 1.887561 5 C s
170 1.735666 6 C dxy 188 -1.353776 7 C s
Vector 346 Occ=0.000000D+00 E= 7.489734D+00
MO Center= -3.1D+00, -1.6D+00, 4.6D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.923035 11 H s 72 1.911174 3 C s
246 -1.904394 9 C s 43 1.830805 2 C s
74 1.641637 3 C py 11 1.585717 1 O px
73 1.504239 3 C px 217 -1.477212 8 C s
276 1.404146 10 C px 12 -1.258128 1 O py
Vector 347 Occ=0.000000D+00 E= 8.556399D+00
MO Center= 1.7D+00, 5.6D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.388001 8 C s 238 3.061594 9 C s
180 3.025847 7 C s 151 2.966099 6 C s
267 2.921339 10 C s 213 2.341393 8 C s
122 2.315249 5 C s 126 2.042505 5 C s
155 1.836353 6 C s 184 1.830654 7 C s
Vector 348 Occ=0.000000D+00 E= 8.689678D+00
MO Center= 1.5D+00, 5.3D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.638634 6 C s 238 -3.603744 9 C s
180 3.459437 7 C s 267 -3.359178 10 C s
242 -2.718772 9 C s 184 2.674936 7 C s
155 2.448312 6 C s 271 -2.388303 10 C s
168 -1.660323 6 C dzz 166 -1.649476 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.700960D+00
MO Center= 1.3D+00, 4.4D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.508242 5 C s 209 -3.666712 8 C s
126 3.325903 5 C s 213 -3.076014 8 C s
267 2.529300 10 C s 217 -2.257480 8 C s
139 -2.057702 5 C dzz 134 -2.026307 5 C dxx
137 -2.016693 5 C dyy 151 1.994796 6 C s
Vector 350 Occ=0.000000D+00 E= 8.819402D+00
MO Center= -1.6D+00, -1.5D+00, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.263290 2 C s 35 5.613176 2 C s
43 3.330595 2 C s 47 -3.139688 2 C dxx
52 -3.150980 2 C dzz 50 -3.123886 2 C dyy
217 3.070082 8 C s 53 -3.022972 2 C dxx
58 -2.989709 2 C dzz 56 -2.907278 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.845958D+00
MO Center= -1.0D+00, -8.9D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.185150 3 C s 64 5.939145 3 C s
79 -2.942077 3 C dyy 76 -2.917967 3 C dxx
81 -2.921431 3 C dzz 85 -2.529077 3 C dyy
87 -2.425076 3 C dzz 82 -2.405555 3 C dxx
72 -1.952393 3 C s 130 -1.688510 5 C s
Vector 352 Occ=0.000000D+00 E= 8.938862D+00
MO Center= 1.6D+00, 4.5D-01, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.308451 9 C s 155 5.606787 6 C s
246 -5.426779 9 C s 217 3.580554 8 C s
271 -3.585586 10 C s 238 3.205734 9 C s
213 -3.125052 8 C s 275 -3.097497 10 C s
151 3.016760 6 C s 184 -3.003652 7 C s
Vector 353 Occ=0.000000D+00 E= 8.944362D+00
MO Center= 1.4D+00, 5.5D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.690160 8 C s 130 6.337061 5 C s
188 -5.779772 7 C s 184 5.386271 7 C s
213 -5.410203 8 C s 126 -5.188499 5 C s
159 -4.477359 6 C s 271 4.422803 10 C s
68 3.913174 3 C s 275 -3.673350 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054432D+00
MO Center= 1.3D+00, 5.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.120565 5 C s 155 -6.852430 6 C s
271 -6.427795 10 C s 184 6.302868 7 C s
242 6.084946 9 C s 213 -5.710313 8 C s
68 -2.521026 3 C s 217 2.470613 8 C s
151 -2.388060 6 C s 180 2.309045 7 C s
Vector 355 Occ=0.000000D+00 E= 1.777651D+01
MO Center= -2.9D+00, -1.2D+00, 9.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.886756 1 O s 10 5.637958 1 O s
93 -3.394375 4 O s 97 -3.376339 4 O s
43 3.214377 2 C s 14 -3.007837 1 O s
18 -2.962070 1 O dxx 21 -2.954955 1 O dyy
23 -2.967281 1 O dzz 24 -2.454188 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.783846D+01
MO Center= -2.3D+00, 2.6D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.730867 4 O s 97 6.742966 4 O s
43 3.962998 2 C s 6 3.497703 1 O s
105 -2.970504 4 O dxx 108 -2.966910 4 O dyy
110 -2.961941 4 O dzz 10 2.862485 1 O s
116 -2.562555 4 O dzz 111 -2.510121 4 O dxx
Vector 357 Occ=0.000000D+00 E= 3.451276D+01
MO Center= 1.5D+00, 5.1D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.772926 7 C s 242 2.722968 9 C s
180 2.683835 7 C s 151 2.667569 6 C s
209 2.668660 8 C s 238 2.671569 9 C s
267 2.438017 10 C s 39 2.242866 2 C s
155 2.224704 6 C s 176 -2.062281 7 C s
Vector 358 Occ=0.000000D+00 E= 3.556421D+01
MO Center= -1.5D-01, -5.2D-01, 7.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.767760 2 C s 217 5.246598 8 C s
213 -4.794283 8 C s 68 4.489258 3 C s
35 3.928683 2 C s 43 3.831190 2 C s
159 -3.658499 6 C s 209 -3.151475 8 C s
31 -3.110880 2 C s 131 2.902971 5 C px
Vector 359 Occ=0.000000D+00 E= 3.570609D+01
MO Center= -3.1D-02, -1.3D-01, 5.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.890399 2 C s 68 -5.251602 3 C s
155 -4.150796 6 C s 213 3.046722 8 C s
217 -2.681323 8 C s 31 -2.466544 2 C s
35 2.443144 2 C s 267 2.446454 10 C s
151 -2.341112 6 C s 64 -2.251941 3 C s
Vector 360 Occ=0.000000D+00 E= 3.581491D+01
MO Center= 2.2D+00, 4.8D-01, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.896138 9 C s 184 -5.857768 7 C s
238 4.041645 9 C s 246 -4.008295 9 C s
180 -3.560642 7 C s 234 -3.371629 9 C s
155 3.197437 6 C s 176 2.897505 7 C s
256 -2.736879 9 C dxx 188 2.522287 7 C s
Vector 361 Occ=0.000000D+00 E= 3.591995D+01
MO Center= 8.5D-01, -4.6D-02, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.725772 8 C s 271 5.966504 10 C s
188 -5.370143 7 C s 43 -4.974823 2 C s
130 4.707480 5 C s 184 4.508224 7 C s
39 -3.970229 2 C s 213 -3.798967 8 C s
267 3.557759 10 C s 155 -3.053807 6 C s
Vector 362 Occ=0.000000D+00 E= 3.600971D+01
MO Center= 3.2D-01, 5.1D-01, 1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.862287 8 C s 130 6.664999 5 C s
213 -4.933661 8 C s 246 -4.786196 9 C s
126 -4.588453 5 C s 159 -4.349300 6 C s
275 -4.213571 10 C s 72 3.769665 3 C s
64 -3.665961 3 C s 242 3.582425 9 C s
Vector 363 Occ=0.000000D+00 E= 3.618664D+01
MO Center= 4.2D-01, 2.1D-01, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.815126 5 C s 217 -5.027639 8 C s
122 4.110610 5 C s 68 -4.051459 3 C s
118 -3.058048 5 C s 143 -2.721560 5 C dyy
267 2.655997 10 C s 151 2.629277 6 C s
130 -2.329210 5 C s 131 -2.156065 5 C px
Vector 364 Occ=0.000000D+00 E= 3.663109D+01
MO Center= 1.1D+00, 3.8D-01, -8.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.284115 5 C s 155 -5.044164 6 C s
271 -4.640871 10 C s 68 -4.085055 3 C s
184 3.871258 7 C s 242 3.773405 9 C s
267 -3.599678 10 C s 180 3.449744 7 C s
238 3.242742 9 C s 151 -3.206565 6 C s
Vector 365 Occ=0.000000D+00 E= 6.740055D+01
MO Center= -2.9D+00, -1.1D+00, 1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.553590 1 O s 6 4.683521 1 O s
2 -3.830603 1 O s 97 -3.626023 4 O s
43 3.378558 2 C s 14 -3.231092 1 O s
93 -2.454117 4 O s 1 2.387293 1 O s
24 -2.224754 1 O dxx 27 -2.199043 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.757568D+01
MO Center= -2.3D+00, 2.0D-01, 2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.768397 4 O s 43 4.573671 2 C s
93 4.538124 4 O s 89 -3.844535 4 O s
10 3.038307 1 O s 6 2.588122 1 O s
88 2.390061 4 O s 116 -2.324778 4 O dzz
111 -2.292787 4 O dxx 114 -2.280136 4 O dyy
center of mass
--------------
x = -0.07456710 y = 0.00284460 z = 0.02802004
moments of inertia (a.u.)
------------------
747.750747907694 -585.604906903984 173.321706345123
-585.604906903984 2051.667452226552 21.031298169140
173.321706345123 21.031298169140 2747.476377392232
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.586960 1.513067 1.513067 -1.439174
1 0 1 0 -0.003947 0.739673 0.739673 -1.483293
1 0 0 1 0.075312 -1.040409 -1.040409 2.156130
2 2 0 0 -46.001532 -571.626366 -571.626366 1097.251200
2 1 1 0 -1.485168 -158.732777 -158.732777 315.980387
2 1 0 1 -1.473087 47.591754 47.591754 -96.656596
2 0 2 0 -42.184674 -227.434460 -227.434460 412.684246
2 0 1 1 -0.561635 6.147701 6.147701 -12.857037
2 0 0 2 -45.290880 -31.169254 -31.169254 17.047628
Line search:
step= 1.00 grad=-8.7D-04 hess= 1.7D-04 energy= -460.262647 mode=downhill
new step= 2.54 predicted energy= -460.263055
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 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.12405184 -1.66652255 0.10686469
2 C 6.0000 -1.73246590 -1.57850142 0.25819413
3 C 6.0000 -1.26703085 -0.13694934 0.17450141
4 O 8.0000 -2.09491341 0.74967844 0.30731718
5 C 6.0000 0.17730641 0.17242755 0.01142500
6 C 6.0000 0.57166389 1.51181661 0.02492251
7 C 6.0000 1.90520852 1.85129328 -0.11830532
8 C 6.0000 2.86538886 0.85482031 -0.26505529
9 C 6.0000 2.48612123 -0.48204937 -0.26835857
10 C 6.0000 1.14723188 -0.82221049 -0.13764165
11 H 1.0000 -3.45430515 -0.76805569 0.27754377
12 H 1.0000 -1.22995699 -2.21563535 -0.46699428
13 H 1.0000 -1.43756770 -1.94477069 1.25492215
14 H 1.0000 -0.17283657 2.28039598 0.14501765
15 H 1.0000 2.20390885 2.88811088 -0.11172073
16 H 1.0000 3.90633577 1.12111185 -0.37544512
17 H 1.0000 3.23121664 -1.25466452 -0.37574319
18 H 1.0000 0.88434386 -1.86859548 -0.14903184
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.8447364853
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.7008271291 -1.6496799611 3.0048469127
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.68759E-07
Largest S eigenvalue : 5.65526E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.69D-07 2.09D-06 2.83D-06 5.66D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 3088.3
Time prior to 1st pass: 3088.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2604393045 -9.45D+02 7.15D-04 1.67D-02 3123.7
d= 0,ls=0.0,diis 2 -460.2629418668 -2.50D-03 1.48D-04 1.06D-03 3157.6
d= 0,ls=0.0,diis 3 -460.2628411806 1.01D-04 8.44D-05 2.33D-03 3193.3
d= 0,ls=0.0,diis 4 -460.2630383736 -1.97D-04 1.20D-05 1.83D-05 3228.4
d= 0,ls=0.0,diis 5 -460.2630391798 -8.06D-07 5.10D-06 1.19D-05 3264.1
Total DFT energy = -460.263039179800
One electron energy = -1585.114169066797
Coulomb energy = 703.660965495724
Exchange-Corr. energy = -63.654572094049
Nuclear repulsion energy = 484.844736485321
Numeric. integr. density = 71.999955573669
Total iterative time = 175.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913827D+01
MO Center= -2.1D+00, 7.5D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552678 4 O s 89 0.463318 4 O s
97 0.042853 4 O s
Vector 2 Occ=2.000000D+00 E=-1.913044D+01
MO Center= -3.1D+00, -1.7D+00, 1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552708 1 O s 2 0.463306 1 O s
10 0.035189 1 O s 43 0.028873 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028092D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565236 3 C s 60 0.452938 3 C s
68 0.060593 3 C s 64 0.034688 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023685D+01
MO Center= -1.7D+00, -1.6D+00, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565287 2 C s 31 0.452919 2 C s
39 0.072965 2 C s 43 0.045076 2 C s
35 0.030482 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020810D+01
MO Center= 2.2D-01, 1.3D-01, 5.1D-03, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.552858 5 C s 118 0.442664 5 C s
262 0.116091 10 C s 263 0.093008 10 C s
126 0.050268 5 C s 217 -0.038042 8 C s
130 -0.037557 5 C s 122 0.036302 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020670D+01
MO Center= 1.1D+00, -7.8D-01, -1.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.552518 10 C s 263 0.442523 10 C s
117 -0.116155 5 C s 118 -0.092989 5 C s
267 0.040253 10 C s 271 0.038832 10 C s
217 0.030333 8 C s 188 -0.028890 7 C s
233 0.025645 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020348D+01
MO Center= 2.9D+00, 8.5D-01, -2.6D-01, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562043 8 C s 205 0.450308 8 C s
213 0.052839 8 C s 217 -0.051251 8 C s
233 0.050353 9 C s 234 0.040444 9 C s
209 0.037698 8 C s 130 -0.034696 5 C s
175 0.030695 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020017D+01
MO Center= 2.5D+00, -4.7D-01, -2.7D-01, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562196 9 C s 234 0.450404 9 C s
242 0.051017 9 C s 204 -0.050076 8 C s
205 -0.040033 8 C s 238 0.037144 9 C s
217 0.033311 8 C s 262 -0.025800 10 C s
Vector 9 Occ=2.000000D+00 E=-1.019901D+01
MO Center= 7.2D-01, 1.5D+00, 9.0D-03, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.532896 6 C s 147 0.426885 6 C s
175 0.186670 7 C s 176 0.149662 7 C s
155 0.040502 6 C s 151 0.038425 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019803D+01
MO Center= 1.8D+00, 1.8D+00, -1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.532452 7 C s 176 0.426539 7 C s
146 -0.187224 6 C s 147 -0.149848 6 C s
184 0.049999 7 C s 180 0.035857 7 C s
217 0.035496 8 C s 188 -0.031393 7 C s
204 -0.029167 8 C s 246 0.025530 9 C s
Vector 11 Occ=2.000000D+00 E=-1.073480D+00
MO Center= -2.0D+00, 1.3D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.426214 4 O s 97 0.302446 4 O s
64 0.206315 3 C s 6 0.188963 1 O s
89 -0.147009 4 O s 10 0.118013 1 O s
35 0.100766 2 C s 88 -0.095442 4 O s
60 -0.090791 3 C s 68 0.091060 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024881D+00
MO Center= -2.7D+00, -1.2D+00, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.472650 1 O s 10 0.306301 1 O s
93 -0.213664 4 O s 2 -0.159045 1 O s
97 -0.150777 4 O s 35 0.127575 2 C s
1 -0.103108 1 O s 291 0.080059 11 H s
89 0.072787 4 O s 64 -0.068268 3 C s
Vector 13 Occ=2.000000D+00 E=-8.867915D-01
MO Center= 1.4D+00, 4.4D-01, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.219807 5 C s 267 0.220350 10 C s
151 0.206313 6 C s 209 0.200587 8 C s
238 0.198092 9 C s 180 0.192457 7 C s
118 -0.083675 5 C s 126 0.083997 5 C s
263 -0.080004 10 C s 147 -0.075151 6 C s
Vector 14 Occ=2.000000D+00 E=-7.935007D-01
MO Center= 8.9D-01, 2.6D-01, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.261336 5 C s 209 -0.250500 8 C s
180 -0.185413 7 C s 64 0.163809 3 C s
267 0.135211 10 C s 238 -0.124258 9 C s
35 0.115616 2 C s 93 -0.114706 4 O s
97 -0.106538 4 O s 118 -0.097869 5 C s
Vector 15 Occ=2.000000D+00 E=-7.753535D-01
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278229 6 C s 238 -0.271624 9 C s
267 -0.225027 10 C s 180 0.218737 7 C s
242 -0.103592 9 C s 147 -0.102926 6 C s
234 0.101242 9 C s 155 0.095955 6 C s
263 0.083175 10 C s 176 -0.081524 7 C s
Vector 16 Occ=2.000000D+00 E=-7.295438D-01
MO Center= -8.4D-01, -7.7D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343599 2 C s 64 0.177611 3 C s
6 -0.156719 1 O s 209 0.151750 8 C s
31 -0.119777 2 C s 267 -0.117562 10 C s
10 -0.111123 1 O s 66 -0.102563 3 C py
39 0.098447 2 C s 93 -0.094565 4 O s
Vector 17 Occ=2.000000D+00 E=-6.493489D-01
MO Center= 7.6D-01, 1.6D-01, -4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226771 8 C s 122 0.184505 5 C s
267 -0.172293 10 C s 35 -0.149982 2 C s
64 0.149237 3 C s 180 -0.138423 7 C s
43 0.104825 2 C s 65 0.102991 3 C px
151 -0.093380 6 C s 123 -0.090617 5 C px
Vector 18 Occ=2.000000D+00 E=-6.301334D-01
MO Center= 1.3D+00, 3.8D-01, -9.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.226140 9 C s 151 0.220968 6 C s
180 -0.180551 7 C s 267 -0.180053 10 C s
124 0.132929 5 C py 211 -0.127589 8 C py
120 0.094191 5 C py 207 -0.091543 8 C py
35 0.091015 2 C s 268 0.090619 10 C px
Vector 19 Occ=2.000000D+00 E=-5.791506D-01
MO Center= -5.1D-02, -1.5D-01, 1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.233443 3 C s 93 -0.137327 4 O s
123 -0.125889 5 C px 97 -0.125243 4 O s
217 0.118482 8 C s 37 0.107923 2 C py
122 -0.105667 5 C s 153 0.102945 6 C py
238 0.102151 9 C s 7 -0.101298 1 O px
Vector 20 Occ=2.000000D+00 E=-5.512007D-01
MO Center= -2.3D-01, -2.1D-01, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.216874 2 C s 37 -0.138297 2 C py
74 0.134214 3 C py 8 -0.120972 1 O py
73 0.110265 3 C px 66 0.107216 3 C py
65 0.098391 3 C px 269 -0.097759 10 C py
362 0.095460 18 H s 33 -0.093089 2 C py
Vector 21 Occ=2.000000D+00 E=-5.138265D-01
MO Center= -4.6D-02, 1.1D-01, 4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.137478 3 C s 97 -0.134613 4 O s
94 0.132897 4 O px 210 -0.129848 8 C px
151 -0.115331 6 C s 180 0.114027 7 C s
93 -0.108712 4 O s 342 -0.107046 16 H s
8 -0.105054 1 O py 66 0.101574 3 C py
Vector 22 Occ=2.000000D+00 E=-4.871055D-01
MO Center= -1.0D+00, -8.4D-01, 2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.213936 2 C pz 312 0.155481 13 H s
34 0.149882 2 C pz 67 0.122527 3 C pz
42 0.120847 2 C pz 9 0.115943 1 O pz
311 0.115363 13 H s 130 -0.112228 5 C s
43 0.102914 2 C s 302 -0.096969 12 H s
Vector 23 Occ=2.000000D+00 E=-4.846146D-01
MO Center= -2.2D-01, 4.8D-02, 7.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.228862 2 C s 130 -0.162364 5 C s
97 0.159182 4 O s 95 0.153554 4 O py
65 0.149152 3 C px 93 0.138436 4 O s
74 0.126846 3 C py 7 -0.118159 1 O px
72 -0.112872 3 C s 91 0.108997 4 O py
Vector 24 Occ=2.000000D+00 E=-4.738482D-01
MO Center= 2.0D-01, -2.6D-01, -7.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.138125 7 C py 7 0.137150 1 O px
36 -0.126243 2 C px 302 -0.116042 12 H s
269 0.108993 10 C py 210 0.107247 8 C px
72 0.105077 3 C s 268 -0.101810 10 C px
122 0.099859 5 C s 11 0.098937 1 O px
Vector 25 Occ=2.000000D+00 E=-4.634474D-01
MO Center= 7.3D-01, 3.1D-01, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.158008 9 C py 153 0.153117 6 C py
122 -0.119251 5 C s 211 -0.119373 8 C py
94 0.118640 4 O px 124 -0.113896 5 C py
181 -0.111534 7 C px 236 0.111701 9 C py
149 0.107200 6 C py 97 -0.100266 4 O s
Vector 26 Occ=2.000000D+00 E=-4.489699D-01
MO Center= 1.3D+00, 4.8D-01, -9.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.160181 9 C px 152 0.155941 6 C px
322 -0.131007 14 H s 269 -0.127071 10 C py
352 0.125623 17 H s 182 -0.124014 7 C py
153 -0.115744 6 C py 235 0.112232 9 C px
148 0.108902 6 C px 321 -0.102468 14 H s
Vector 27 Occ=2.000000D+00 E=-4.324853D-01
MO Center= -1.1D+00, -2.6D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.168725 1 O px 94 -0.153430 4 O px
95 0.150830 4 O py 97 0.149847 4 O s
36 -0.129427 2 C px 11 0.127983 1 O px
66 -0.120652 3 C py 37 0.115252 2 C py
3 0.114585 1 O px 65 0.113755 3 C px
Vector 28 Occ=2.000000D+00 E=-4.114917D-01
MO Center= -3.9D-01, -3.7D-02, 9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.176974 4 O pz 100 0.150870 4 O pz
125 0.150140 5 C pz 67 0.139441 3 C pz
92 0.120627 4 O pz 38 -0.113215 2 C pz
154 0.112385 6 C pz 270 0.108591 10 C pz
9 -0.107876 1 O pz 121 0.095688 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.875657D-01
MO Center= 1.2D+00, 3.2D-01, -1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.142605 8 C px 181 -0.129896 7 C px
239 -0.129426 9 C px 342 0.127502 16 H s
152 0.124719 6 C px 268 0.120756 10 C px
8 -0.110059 1 O py 341 0.110269 16 H s
206 0.100330 8 C px 10 0.098754 1 O s
Vector 30 Occ=2.000000D+00 E=-3.803909D-01
MO Center= 1.9D-01, 4.1D-01, 2.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.230947 4 O pz 100 0.197632 4 O pz
92 0.157306 4 O pz 67 0.135585 3 C pz
241 -0.130209 9 C pz 212 -0.124874 8 C pz
183 -0.122878 7 C pz 270 -0.098835 10 C pz
63 0.092050 3 C pz 245 -0.087377 9 C pz
Vector 31 Occ=2.000000D+00 E=-3.716861D-01
MO Center= 9.5D-01, 4.3D-01, -7.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136804 8 C py 124 0.127391 5 C py
322 -0.124322 14 H s 182 0.122472 7 C py
153 -0.119047 6 C py 240 0.115414 9 C py
269 -0.107375 10 C py 352 -0.107590 17 H s
181 -0.105044 7 C px 321 -0.104595 14 H s
Vector 32 Occ=2.000000D+00 E=-3.565682D-01
MO Center= -1.8D+00, -8.5D-01, 6.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.258747 1 O py 12 0.206572 1 O py
10 -0.183222 1 O s 4 0.180626 1 O py
94 0.136374 4 O px 6 -0.131042 1 O s
72 -0.127513 3 C s 7 0.126533 1 O px
217 0.125628 8 C s 66 0.121496 3 C py
Vector 33 Occ=2.000000D+00 E=-2.954604D-01
MO Center= -1.9D+00, -7.4D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.293260 1 O pz 13 0.267908 1 O pz
5 0.201825 1 O pz 95 -0.141600 4 O py
99 -0.140636 4 O py 94 -0.129687 4 O px
98 -0.125210 4 O px 313 -0.109146 13 H s
303 0.107049 12 H s 302 0.104197 12 H s
Vector 34 Occ=2.000000D+00 E=-2.838374D-01
MO Center= 1.9D-01, 4.4D-01, 3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.167648 4 O px 183 0.165647 7 C pz
98 0.162348 4 O px 95 0.159294 4 O py
270 -0.160020 10 C pz 99 0.155359 4 O py
125 -0.151226 5 C pz 212 0.140856 8 C pz
187 0.136407 7 C pz 274 -0.135190 10 C pz
Vector 35 Occ=2.000000D+00 E=-2.807349D-01
MO Center= 1.3D+00, 4.8D-01, -9.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.222597 6 C pz 241 -0.222909 9 C pz
245 -0.186343 9 C pz 158 0.180777 6 C pz
150 0.146204 6 C pz 237 -0.146739 9 C pz
183 0.123679 7 C pz 270 -0.122859 10 C pz
43 -0.121410 2 C s 125 0.112645 5 C pz
Vector 36 Occ=2.000000D+00 E=-2.751479D-01
MO Center= -1.3D+00, -4.8D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.252340 1 O pz 13 0.237133 1 O pz
130 -0.184642 5 C s 43 0.176756 2 C s
5 0.173916 1 O pz 95 0.146227 4 O py
99 0.139055 4 O py 72 -0.136022 3 C s
94 0.135885 4 O px 98 0.133695 4 O px
Vector 37 Occ=0.000000D+00 E=-8.271463D-02
MO Center= 7.3D-02, 2.7D-01, 4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.295412 3 C pz 133 0.285895 5 C pz
67 0.236155 3 C pz 216 0.233640 8 C pz
100 -0.223147 4 O pz 162 -0.214094 6 C pz
96 -0.201227 4 O pz 220 0.190327 8 C pz
278 -0.189507 10 C pz 212 0.177766 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.605300D-02
MO Center= 1.5D+00, 4.8D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.483922 10 C pz 249 0.449213 9 C pz
191 -0.403536 7 C pz 162 0.343329 6 C pz
274 -0.313907 10 C pz 187 -0.306014 7 C pz
245 0.306855 9 C pz 158 0.297899 6 C pz
43 -0.270124 2 C s 183 -0.208078 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.614889D-02
MO Center= 2.3D+00, -6.1D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.587931 2 C s 131 4.477453 5 C px
217 3.881067 8 C s 130 3.382287 5 C s
159 -2.305584 6 C s 246 -2.174365 9 C s
72 2.144380 3 C s 354 -1.967507 17 H s
247 1.402502 9 C px 188 -1.383241 7 C s
Vector 40 Occ=0.000000D+00 E=-8.542351D-04
MO Center= 1.5D+00, 9.1D-02, 8.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.794081 2 C s 188 -2.338331 7 C s
344 2.263662 16 H s 218 -1.863291 8 C px
334 1.774479 15 H s 277 -1.552759 10 C py
364 -1.558153 18 H s 159 -1.343227 6 C s
314 -1.278993 13 H s 131 1.158542 5 C px
Vector 41 Occ=0.000000D+00 E= 4.779016D-03
MO Center= 8.2D-01, 4.2D-01, 6.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.966781 9 C s 217 -2.492012 8 C s
334 2.328665 15 H s 354 -2.212780 17 H s
275 1.912518 10 C s 324 1.888597 14 H s
190 -1.743036 7 C py 219 1.630859 8 C py
130 -1.617547 5 C s 247 1.591652 9 C px
Vector 42 Occ=0.000000D+00 E= 1.224968D-02
MO Center= 1.1D+00, 4.1D-01, -2.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.275535 5 C s 344 1.919249 16 H s
246 -1.846965 9 C s 218 -1.723726 8 C px
217 1.643119 8 C s 131 1.577839 5 C px
334 -1.538713 15 H s 190 1.420211 7 C py
324 -1.326943 14 H s 72 1.308106 3 C s
Vector 43 Occ=0.000000D+00 E= 2.151407D-02
MO Center= -7.6D-01, -1.8D-01, 3.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.812983 18 H s 277 3.005236 10 C py
130 -2.842294 5 C s 246 2.785812 9 C s
334 2.725374 15 H s 72 -2.682833 3 C s
344 -2.379399 16 H s 131 -2.286140 5 C px
73 -2.217551 3 C px 190 -1.973913 7 C py
Vector 44 Occ=0.000000D+00 E= 2.473727D-02
MO Center= 1.2D-01, -1.1D+00, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.426916 2 C s 314 -3.684152 13 H s
304 3.151177 12 H s 130 -2.658283 5 C s
218 2.193565 8 C px 46 2.180027 2 C pz
344 -2.159051 16 H s 217 -1.749908 8 C s
75 -1.540758 3 C pz 73 1.425793 3 C px
Vector 45 Occ=0.000000D+00 E= 2.794156D-02
MO Center= 1.4D+00, -1.2D-02, -2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.198758 5 C s 246 -4.907979 9 C s
354 -4.532258 17 H s 161 4.269889 6 C py
324 -4.215537 14 H s 248 -4.003612 9 C py
131 3.946918 5 C px 344 3.679111 16 H s
218 -3.454315 8 C px 72 3.280348 3 C s
Vector 46 Occ=0.000000D+00 E= 4.053272D-02
MO Center= 1.1D-01, -4.2D-03, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.693263 9 C s 130 -9.330452 5 C s
72 -8.526802 3 C s 131 -8.044429 5 C px
161 -5.634556 6 C py 159 4.586620 6 C s
188 4.449596 7 C s 275 3.668360 10 C s
43 -3.340428 2 C s 73 -3.069730 3 C px
Vector 47 Occ=0.000000D+00 E= 5.208695D-02
MO Center= 9.1D-01, 1.4D+00, -1.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.268628 5 C s 217 12.049782 8 C s
188 -8.360535 7 C s 190 6.910889 7 C py
159 -6.559899 6 C s 334 -6.198579 15 H s
43 -5.346580 2 C s 131 5.215348 5 C px
324 4.968956 14 H s 218 -4.930476 8 C px
Vector 48 Occ=0.000000D+00 E= 5.884600D-02
MO Center= 1.5D+00, 3.0D-01, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.710503 5 C s 43 -2.431001 2 C s
188 -2.410136 7 C s 364 -2.342237 18 H s
314 2.068506 13 H s 277 -1.803044 10 C py
354 1.703334 17 H s 72 1.572589 3 C s
131 1.196955 5 C px 133 1.189109 5 C pz
Vector 49 Occ=0.000000D+00 E= 6.199054D-02
MO Center= 1.3D-01, -1.0D+00, -2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.202938 2 C s 364 7.131390 18 H s
354 -5.224867 17 H s 248 -4.333079 9 C py
277 4.294780 10 C py 304 -3.984307 12 H s
275 -3.943475 10 C s 217 3.682236 8 C s
130 -3.306627 5 C s 188 2.963010 7 C s
Vector 50 Occ=0.000000D+00 E= 7.385191D-02
MO Center= -2.2D-01, -8.9D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.242020 2 C s 131 13.871181 5 C px
159 -7.714087 6 C s 246 -7.587927 9 C s
74 6.804308 3 C py 45 5.571187 2 C py
188 -5.542541 7 C s 73 4.905348 3 C px
130 4.700754 5 C s 72 4.207560 3 C s
Vector 51 Occ=0.000000D+00 E= 7.865557D-02
MO Center= 8.9D-01, 2.5D-01, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.673437 2 C s 131 7.741537 5 C px
246 -4.759841 9 C s 74 3.757859 3 C py
72 3.383781 3 C s 159 -2.988155 6 C s
73 2.772256 3 C px 188 -2.587975 7 C s
45 2.437787 2 C py 130 2.421276 5 C s
Vector 52 Occ=0.000000D+00 E= 9.679886D-02
MO Center= 1.6D+00, -4.6D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.362124 5 C px 43 14.864225 2 C s
217 14.623194 8 C s 130 14.064254 5 C s
159 -11.280752 6 C s 246 -10.095416 9 C s
72 8.928101 3 C s 188 -8.485402 7 C s
73 7.433412 3 C px 277 -6.101406 10 C py
Vector 53 Occ=0.000000D+00 E= 9.866531D-02
MO Center= 6.6D-01, -1.8D-01, 8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.497852 8 C s 275 -6.344204 10 C s
159 -6.225924 6 C s 218 -4.030583 8 C px
130 3.599328 5 C s 248 -3.528671 9 C py
188 -3.313234 7 C s 190 2.957099 7 C py
344 2.954011 16 H s 364 2.904431 18 H s
Vector 54 Occ=0.000000D+00 E= 1.001336D-01
MO Center= -1.1D+00, -4.4D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.700413 8 C s 130 8.995747 5 C s
248 -7.555881 9 C py 275 -7.093835 10 C s
73 -5.306735 3 C px 276 -4.986492 10 C px
160 -4.338858 6 C px 354 -3.927158 17 H s
294 -3.320435 11 H s 131 3.204029 5 C px
Vector 55 Occ=0.000000D+00 E= 1.040310D-01
MO Center= 9.4D-01, 1.9D-01, -4.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.306366 8 C s 159 -12.236422 6 C s
275 -9.369167 10 C s 188 -7.768134 7 C s
218 -7.790487 8 C px 43 6.788951 2 C s
344 6.665388 16 H s 130 6.289916 5 C s
131 6.046008 5 C px 73 5.514313 3 C px
Vector 56 Occ=0.000000D+00 E= 1.088574D-01
MO Center= 2.2D+00, 1.0D+00, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.259275 7 C s 72 6.983712 3 C s
334 6.560027 15 H s 218 -6.251373 8 C px
130 6.190996 5 C s 277 -6.113072 10 C py
190 -5.503283 7 C py 344 5.128294 16 H s
247 5.005513 9 C px 364 -4.037579 18 H s
Vector 57 Occ=0.000000D+00 E= 1.131993D-01
MO Center= 9.5D-01, 4.0D-01, -7.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.560440 5 C s 72 10.015961 3 C s
246 -9.909576 9 C s 188 -6.644336 7 C s
131 6.358225 5 C px 217 6.280253 8 C s
218 -5.901881 8 C px 161 4.906231 6 C py
344 4.777354 16 H s 190 4.590147 7 C py
Vector 58 Occ=0.000000D+00 E= 1.151273D-01
MO Center= 2.0D+00, 1.1D-01, -4.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.813502 5 C s 190 7.922834 7 C py
354 7.515591 17 H s 334 -6.326362 15 H s
132 6.224269 5 C py 188 -6.207351 7 C s
277 -6.216048 10 C py 248 6.163180 9 C py
217 5.944592 8 C s 364 -5.865881 18 H s
Vector 59 Occ=0.000000D+00 E= 1.192411D-01
MO Center= 9.8D-01, -1.9D-01, -1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.118024 7 C s 246 -13.454404 9 C s
219 -11.483660 8 C py 364 9.778319 18 H s
277 8.651319 10 C py 275 -7.885363 10 C s
248 -7.613346 9 C py 324 -6.601653 14 H s
159 5.274411 6 C s 161 4.616341 6 C py
Vector 60 Occ=0.000000D+00 E= 1.252871D-01
MO Center= 1.4D+00, -2.8D-02, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.576510 9 C s 130 -8.076817 5 C s
72 -6.227290 3 C s 248 5.846147 9 C py
161 -5.176353 6 C py 131 -4.976749 5 C px
275 4.022474 10 C s 354 3.796103 17 H s
219 3.674138 8 C py 249 3.589368 9 C pz
Vector 61 Occ=0.000000D+00 E= 1.288894D-01
MO Center= 1.1D+00, 1.8D-01, -6.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.771039 8 C s 130 14.150454 5 C s
188 -14.187863 7 C s 43 -10.750087 2 C s
218 -10.718083 8 C px 159 -9.645124 6 C s
190 8.016315 7 C py 275 -6.157447 10 C s
73 -6.064919 3 C px 276 -5.906288 10 C px
Vector 62 Occ=0.000000D+00 E= 1.318257D-01
MO Center= 4.3D-01, -6.2D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.635873 8 C s 130 17.861350 5 C s
43 -15.841044 2 C s 246 -14.150743 9 C s
275 -10.489958 10 C s 248 -9.710942 9 C py
218 -8.303389 8 C px 219 -7.732357 8 C py
72 7.672361 3 C s 131 6.632639 5 C px
Vector 63 Occ=0.000000D+00 E= 1.379838D-01
MO Center= -1.1D-01, -7.4D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.318097 8 C s 246 8.131094 9 C s
304 -6.561110 12 H s 161 -6.512336 6 C py
72 -5.281075 3 C s 73 -5.276328 3 C px
190 5.248790 7 C py 314 5.274740 13 H s
43 -5.048770 2 C s 46 -4.686819 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.418133D-01
MO Center= 8.5D-02, 5.1D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.030972 8 C s 275 -12.128560 10 C s
159 -11.660134 6 C s 190 8.724664 7 C py
161 -8.155910 6 C py 72 -8.114226 3 C s
189 -7.752794 7 C px 276 -6.436397 10 C px
188 -6.041457 7 C s 246 5.666767 9 C s
Vector 65 Occ=0.000000D+00 E= 1.493622D-01
MO Center= 3.0D-01, 1.3D+00, -1.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.179201 2 C s 246 -19.127999 9 C s
217 -16.680192 8 C s 74 15.923870 3 C py
131 14.510420 5 C px 73 14.265127 3 C px
161 13.890400 6 C py 190 -12.221269 7 C py
188 10.707309 7 C s 324 -9.724082 14 H s
Vector 66 Occ=0.000000D+00 E= 1.545233D-01
MO Center= -6.2D-02, -5.1D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.954598 8 C s 43 9.094063 2 C s
275 -7.847363 10 C s 159 -6.801093 6 C s
248 -6.426983 9 C py 304 5.696319 12 H s
133 -5.497834 5 C pz 246 -5.401070 9 C s
314 -4.590584 13 H s 131 4.531099 5 C px
Vector 67 Occ=0.000000D+00 E= 1.582235D-01
MO Center= 2.4D-01, 2.3D-01, -7.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -4.902824 8 C s 75 4.795034 3 C pz
43 -4.318800 2 C s 46 -3.921163 2 C pz
159 3.686730 6 C s 246 3.675106 9 C s
275 3.453540 10 C s 278 3.399568 10 C pz
133 -3.255508 5 C pz 131 -3.203263 5 C px
Vector 68 Occ=0.000000D+00 E= 1.635150D-01
MO Center= -1.9D-01, -1.0D+00, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.282738 2 C s 131 9.045955 5 C px
246 -6.430416 9 C s 248 -6.448328 9 C py
159 -6.353376 6 C s 275 -5.821606 10 C s
217 5.491853 8 C s 277 5.458786 10 C py
44 5.040477 2 C px 161 4.711423 6 C py
Vector 69 Occ=0.000000D+00 E= 1.662817D-01
MO Center= 8.9D-01, 1.0D+00, -4.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.359241 2 C s 246 -18.590842 9 C s
188 16.878879 7 C s 217 -12.484884 8 C s
219 -11.537093 8 C py 189 10.498459 7 C px
73 10.362565 3 C px 131 9.915145 5 C px
74 8.966866 3 C py 334 -7.108079 15 H s
Vector 70 Occ=0.000000D+00 E= 1.715835D-01
MO Center= 5.8D-01, -1.3D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.301472 8 C s 246 -19.531594 9 C s
275 -15.789507 10 C s 188 14.157492 7 C s
219 -12.396358 8 C py 247 -9.152156 9 C px
248 -8.389077 9 C py 43 8.060212 2 C s
159 -6.703483 6 C s 74 5.624796 3 C py
Vector 71 Occ=0.000000D+00 E= 1.748231D-01
MO Center= -6.0D-02, 6.2D-02, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.083688 2 C s 217 15.641509 8 C s
246 -15.473218 9 C s 74 12.294621 3 C py
159 -10.447240 6 C s 275 -10.302120 10 C s
131 8.491308 5 C px 73 8.018514 3 C px
247 -7.153563 9 C px 218 5.624519 8 C px
Vector 72 Occ=0.000000D+00 E= 1.822231D-01
MO Center= 6.2D-01, -1.3D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.501800 8 C s 246 15.840064 9 C s
188 -14.371867 7 C s 364 14.441456 18 H s
159 -12.662279 6 C s 275 -12.567135 10 C s
218 -11.018871 8 C px 43 -9.926060 2 C s
189 -9.807752 7 C px 276 -9.831438 10 C px
Vector 73 Occ=0.000000D+00 E= 1.858768D-01
MO Center= -2.9D-01, 2.5D-01, 7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -47.194919 7 C s 130 43.101999 5 C s
72 34.072405 3 C s 43 -21.459554 2 C s
132 15.922125 5 C py 276 15.548958 10 C px
248 14.101111 9 C py 159 -11.530497 6 C s
277 -11.496857 10 C py 74 -11.162741 3 C py
Vector 74 Occ=0.000000D+00 E= 2.012007D-01
MO Center= 5.8D-01, 1.7D-01, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.701239 9 C s 217 -27.201816 8 C s
275 26.265057 10 C s 219 25.430095 8 C py
130 -20.981837 5 C s 188 -19.143607 7 C s
248 18.730114 9 C py 189 -13.658559 7 C px
72 -13.537766 3 C s 43 10.152031 2 C s
Vector 75 Occ=0.000000D+00 E= 2.094486D-01
MO Center= 4.2D-01, -6.3D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 56.336493 5 C s 246 -50.877919 9 C s
72 42.120468 3 C s 131 28.362176 5 C px
217 25.225081 8 C s 161 20.799086 6 C py
43 -19.548627 2 C s 189 16.967579 7 C px
188 -15.457312 7 C s 275 -15.420999 10 C s
Vector 76 Occ=0.000000D+00 E= 2.156456D-01
MO Center= 1.3D+00, 1.5D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.632622 8 C s 275 -22.091781 10 C s
159 -19.758279 6 C s 246 -9.036677 9 C s
247 -8.218600 9 C px 72 -7.188564 3 C s
248 -6.915741 9 C py 218 -6.586511 8 C px
189 -6.523827 7 C px 43 5.019800 2 C s
Vector 77 Occ=0.000000D+00 E= 2.189031D-01
MO Center= 1.8D-01, -4.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.326609 8 C s 130 32.951201 5 C s
246 -29.125036 9 C s 131 25.092480 5 C px
275 -20.983563 10 C s 159 -14.709614 6 C s
72 14.154271 3 C s 248 -14.165320 9 C py
219 -11.738830 8 C py 132 10.503555 5 C py
Vector 78 Occ=0.000000D+00 E= 2.215356D-01
MO Center= -7.1D-01, -2.7D-01, -5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 53.360002 8 C s 159 -38.317050 6 C s
43 35.027717 2 C s 188 -32.150173 7 C s
131 20.204219 5 C px 189 -18.674720 7 C px
275 -18.275782 10 C s 190 14.384553 7 C py
219 13.778346 8 C py 74 12.803145 3 C py
Vector 79 Occ=0.000000D+00 E= 2.267135D-01
MO Center= -1.2D-01, -3.6D-01, 8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.981673 2 C s 131 39.546701 5 C px
188 -35.532502 7 C s 159 -32.389250 6 C s
74 27.206736 3 C py 73 21.135637 3 C px
247 18.009854 9 C px 219 17.350646 8 C py
72 15.629749 3 C s 130 13.116415 5 C s
Vector 80 Occ=0.000000D+00 E= 2.394471D-01
MO Center= -8.5D-02, -4.1D-03, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -20.352622 3 C s 130 -19.586706 5 C s
43 19.061365 2 C s 217 18.620654 8 C s
246 18.356934 9 C s 189 -13.897780 7 C px
74 12.705795 3 C py 159 -11.237338 6 C s
73 9.748126 3 C px 219 8.442687 8 C py
Vector 81 Occ=0.000000D+00 E= 2.635964D-01
MO Center= 6.0D-01, 5.1D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.286804 8 C s 275 -19.456764 10 C s
190 13.787975 7 C py 219 -12.101152 8 C py
247 -11.906564 9 C px 160 -10.326860 6 C px
246 -9.879959 9 C s 248 -9.283931 9 C py
188 8.279072 7 C s 334 -8.189576 15 H s
Vector 82 Occ=0.000000D+00 E= 2.651532D-01
MO Center= 8.3D-01, -1.3D-01, 9.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.987654 7 C s 246 -21.263440 9 C s
219 -17.295986 8 C py 277 13.522935 10 C py
248 -12.459164 9 C py 159 12.053532 6 C s
218 11.637950 8 C px 189 10.073920 7 C px
247 -10.119386 9 C px 275 -10.066249 10 C s
Vector 83 Occ=0.000000D+00 E= 2.679880D-01
MO Center= -2.5D-01, -2.2D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 55.471489 7 C s 246 -35.907578 9 C s
219 -28.549927 8 C py 130 -19.971817 5 C s
248 -17.905071 9 C py 43 16.514491 2 C s
189 15.812833 7 C px 159 14.970004 6 C s
247 -14.420836 9 C px 277 13.834982 10 C py
Vector 84 Occ=0.000000D+00 E= 2.746631D-01
MO Center= -1.4D-01, -4.3D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 57.890643 8 C s 72 -33.218473 3 C s
246 31.402684 9 C s 43 -29.349529 2 C s
276 -28.152525 10 C px 73 -25.805950 3 C px
161 -21.879257 6 C py 131 -20.135005 5 C px
248 -20.183789 9 C py 275 -19.540387 10 C s
Vector 85 Occ=0.000000D+00 E= 2.766904D-01
MO Center= -3.8D-01, -2.0D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.680476 5 C s 188 -22.297416 7 C s
72 17.372816 3 C s 247 10.622719 9 C px
159 -10.370471 6 C s 43 -10.151444 2 C s
131 10.110645 5 C px 218 -9.528008 8 C px
161 9.009152 6 C py 246 -7.382840 9 C s
Vector 86 Occ=0.000000D+00 E= 2.844515D-01
MO Center= 1.1D-02, 4.6D-01, 9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.036972 5 C s 43 21.259323 2 C s
246 18.131576 9 C s 217 -13.511835 8 C s
72 -13.294540 3 C s 161 -11.915163 6 C py
219 10.743205 8 C py 189 -8.076831 7 C px
218 7.779697 8 C px 324 7.389340 14 H s
Vector 87 Occ=0.000000D+00 E= 2.917791D-01
MO Center= 1.0D+00, 2.0D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.740488 6 C s 43 15.344091 2 C s
188 -15.365848 7 C s 247 14.090455 9 C px
73 11.822115 3 C px 218 -11.587986 8 C px
72 9.823625 3 C s 354 -8.692783 17 H s
130 8.502352 5 C s 276 8.431638 10 C px
Vector 88 Occ=0.000000D+00 E= 3.047226D-01
MO Center= -1.2D+00, -1.6D-01, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.430289 8 C s 43 -34.433610 2 C s
73 -21.904616 3 C px 276 -20.984032 10 C px
74 -19.698552 3 C py 246 18.660983 9 C s
72 -18.245964 3 C s 131 -16.774386 5 C px
275 -15.079215 10 C s 160 -13.627699 6 C px
Vector 89 Occ=0.000000D+00 E= 3.090979D-01
MO Center= -1.8D+00, -4.6D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.808417 9 C s 72 -11.414324 3 C s
131 -11.017232 5 C px 130 -9.869145 5 C s
219 7.919512 8 C py 161 -7.466042 6 C py
190 5.811935 7 C py 275 5.707715 10 C s
189 -5.432589 7 C px 43 -5.103364 2 C s
Vector 90 Occ=0.000000D+00 E= 3.122518D-01
MO Center= -1.2D+00, -9.0D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.087339 2 C s 246 -27.395602 9 C s
131 16.807265 5 C px 74 13.843543 3 C py
72 13.447054 3 C s 73 13.042537 3 C px
276 10.106244 10 C px 159 -9.800741 6 C s
161 8.315215 6 C py 219 -7.349549 8 C py
Vector 91 Occ=0.000000D+00 E= 3.204144D-01
MO Center= 6.5D-01, 3.0D-01, -9.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.154450 5 C s 188 -25.970106 7 C s
72 19.864733 3 C s 190 15.028090 7 C py
43 -12.622027 2 C s 248 12.518777 9 C py
132 10.887140 5 C py 131 8.675207 5 C px
334 -8.651978 15 H s 276 8.247487 10 C px
Vector 92 Occ=0.000000D+00 E= 3.220697D-01
MO Center= -1.2D+00, 3.2D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 22.352928 3 C py 43 16.627308 2 C s
130 -9.577603 5 C s 159 -9.596123 6 C s
131 9.430779 5 C px 132 -8.505934 5 C py
73 7.425698 3 C px 72 -6.350768 3 C s
160 6.081969 6 C px 189 -5.333848 7 C px
Vector 93 Occ=0.000000D+00 E= 3.351867D-01
MO Center= 9.8D-01, 7.2D-01, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -24.543067 9 C py 217 24.311977 8 C s
188 21.374009 7 C s 246 -19.620783 9 C s
275 -19.342325 10 C s 276 -13.115336 10 C px
160 -12.992642 6 C px 219 -12.687095 8 C py
277 12.434590 10 C py 161 11.301453 6 C py
Vector 94 Occ=0.000000D+00 E= 3.417310D-01
MO Center= 5.0D-01, 4.4D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.475189 8 C s 159 -19.262994 6 C s
218 -18.839460 8 C px 72 -18.380538 3 C s
276 -16.118918 10 C px 275 -15.665931 10 C s
190 14.140308 7 C py 246 14.141256 9 C s
161 -11.977579 6 C py 189 -10.225993 7 C px
Vector 95 Occ=0.000000D+00 E= 3.525558D-01
MO Center= -2.1D-02, 9.0D-03, 5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.703185 2 C s 74 23.560830 3 C py
130 -21.930334 5 C s 73 19.575907 3 C px
217 -17.435402 8 C s 132 -11.184293 5 C py
161 11.181693 6 C py 276 10.389520 10 C px
190 -8.957387 7 C py 188 7.885400 7 C s
Vector 96 Occ=0.000000D+00 E= 3.643971D-01
MO Center= -9.9D-01, -4.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.311599 8 C s 72 -27.775416 3 C s
43 -22.935808 2 C s 276 -21.760323 10 C px
73 -19.731261 3 C px 74 -19.264409 3 C py
246 17.407123 9 C s 160 -16.937561 6 C px
161 -15.029537 6 C py 275 -14.576887 10 C s
Vector 97 Occ=0.000000D+00 E= 3.761941D-01
MO Center= -1.7D-01, -2.6D-01, -9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.222528 8 C s 43 12.845671 2 C s
159 -10.436725 6 C s 190 7.170794 7 C py
74 6.686090 3 C py 131 6.501286 5 C px
72 -6.276366 3 C s 275 -6.122430 10 C s
126 -5.358806 5 C s 246 5.082030 9 C s
Vector 98 Occ=0.000000D+00 E= 3.974184D-01
MO Center= -1.4D+00, -7.1D-01, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.430709 5 C s 246 -20.070325 9 C s
43 -17.345499 2 C s 217 17.376328 8 C s
72 17.035383 3 C s 14 14.573974 1 O s
188 -12.495601 7 C s 131 10.242840 5 C px
364 -9.675762 18 H s 277 -8.590101 10 C py
Vector 99 Occ=0.000000D+00 E= 4.085599D-01
MO Center= -4.2D-02, -3.1D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.848385 2 C s 131 27.768156 5 C px
217 19.489935 8 C s 246 -19.143869 9 C s
159 -18.730335 6 C s 74 18.102238 3 C py
73 12.247908 3 C px 275 -12.133927 10 C s
248 -8.532086 9 C py 271 -8.253211 10 C s
Vector 100 Occ=0.000000D+00 E= 4.107681D-01
MO Center= -5.9D-01, 1.6D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.021306 5 C s 43 -23.848918 2 C s
72 21.956431 3 C s 246 -14.830202 9 C s
161 12.526579 6 C py 188 -12.588842 7 C s
131 9.288318 5 C px 73 -7.658243 3 C px
74 -6.240211 3 C py 189 6.139088 7 C px
Vector 101 Occ=0.000000D+00 E= 4.320981D-01
MO Center= 1.2D+00, 3.9D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.417784 2 C s 246 -8.632948 9 C s
131 6.059915 5 C px 188 5.614659 7 C s
271 5.390189 10 C s 276 4.642554 10 C px
184 -4.229038 7 C s 213 -4.033798 8 C s
218 3.958678 8 C px 155 -3.582727 6 C s
Vector 102 Occ=0.000000D+00 E= 4.363858D-01
MO Center= 1.7D+00, 3.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.659456 8 C s 276 -10.902314 10 C px
72 -10.668794 3 C s 43 -9.632695 2 C s
275 -7.526301 10 C s 188 7.330532 7 C s
160 -7.124798 6 C px 74 -6.788721 3 C py
242 6.294190 9 C s 73 -6.206837 3 C px
Vector 103 Occ=0.000000D+00 E= 4.421731D-01
MO Center= 1.1D+00, 4.2D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.468318 2 C s 217 -10.007467 8 C s
74 6.477246 3 C py 130 -6.217849 5 C s
126 4.323390 5 C s 275 4.293321 10 C s
276 4.143636 10 C px 73 4.070498 3 C px
364 3.998233 18 H s 248 3.881741 9 C py
Vector 104 Occ=0.000000D+00 E= 4.529364D-01
MO Center= 5.8D-01, 3.8D-01, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.011019 5 C px 217 6.995381 8 C s
74 -6.316166 3 C py 246 -5.716917 9 C s
101 5.638523 4 O s 132 5.178614 5 C py
73 -5.073020 3 C px 155 -4.802389 6 C s
14 -4.759829 1 O s 275 -4.111366 10 C s
Vector 105 Occ=0.000000D+00 E= 4.700028D-01
MO Center= -4.2D-01, -1.7D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.069663 2 C s 130 -13.309080 5 C s
246 11.695127 9 C s 72 -9.947477 3 C s
74 7.247016 3 C py 189 -7.168978 7 C px
219 7.126330 8 C py 39 7.010523 2 C s
101 -5.927520 4 O s 68 5.446253 3 C s
Vector 106 Occ=0.000000D+00 E= 4.721374D-01
MO Center= -1.3D+00, -1.2D+00, 3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.660644 2 C s 217 -10.163985 8 C s
130 -8.024791 5 C s 74 6.458761 3 C py
188 6.115426 7 C s 73 5.624640 3 C px
304 5.032846 12 H s 46 4.792142 2 C pz
45 4.692361 2 C py 246 -4.146799 9 C s
Vector 107 Occ=0.000000D+00 E= 4.856326D-01
MO Center= 6.4D-01, 5.6D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.688304 5 C s 43 -22.916961 2 C s
72 20.274740 3 C s 188 -14.203094 7 C s
246 -10.449893 9 C s 74 -7.997662 3 C py
189 7.968287 7 C px 277 -7.501346 10 C py
160 7.448761 6 C px 131 6.439560 5 C px
Vector 108 Occ=0.000000D+00 E= 4.930990D-01
MO Center= 5.6D-01, -3.6D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -13.891195 9 C s 131 13.682136 5 C px
72 12.872913 3 C s 130 9.943058 5 C s
217 -9.795500 8 C s 271 -8.974289 10 C s
43 8.888989 2 C s 161 8.653104 6 C py
275 7.250630 10 C s 277 -7.167769 10 C py
Vector 109 Occ=0.000000D+00 E= 4.966665D-01
MO Center= 5.5D-01, -2.8D-02, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.770247 8 C s 275 -13.658375 10 C s
43 -10.576112 2 C s 276 -9.128645 10 C px
248 -8.988043 9 C py 188 7.306787 7 C s
68 -7.011898 3 C s 155 6.215908 6 C s
219 -6.070425 8 C py 247 -6.089674 9 C px
Vector 110 Occ=0.000000D+00 E= 5.069922D-01
MO Center= 4.1D-01, -5.0D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.692752 8 C s 271 8.701677 10 C s
39 8.627383 2 C s 68 -7.332423 3 C s
74 -7.021958 3 C py 242 -6.632034 9 C s
132 6.014806 5 C py 190 5.944272 7 C py
130 5.269684 5 C s 246 5.232573 9 C s
Vector 111 Occ=0.000000D+00 E= 5.147207D-01
MO Center= 1.7D+00, 5.4D-01, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.856510 7 C s 130 -11.337300 5 C s
43 9.579215 2 C s 217 -8.907699 8 C s
74 7.083191 3 C py 132 -5.884790 5 C py
184 -5.780737 7 C s 213 5.538124 8 C s
277 5.131971 10 C py 219 -4.796603 8 C py
Vector 112 Occ=0.000000D+00 E= 5.159863D-01
MO Center= 8.6D-01, 6.3D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.142125 7 C s 130 -14.051046 5 C s
217 -11.526344 8 C s 74 7.028273 3 C py
132 -6.729898 5 C py 43 6.492019 2 C s
72 -6.085226 3 C s 219 -5.698094 8 C py
246 -5.449564 9 C s 277 5.195256 10 C py
Vector 113 Occ=0.000000D+00 E= 5.171711D-01
MO Center= 8.0D-01, 1.4D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.817714 7 C s 43 9.841992 2 C s
130 -6.544760 5 C s 213 4.850197 8 C s
248 -4.789306 9 C py 184 -4.300322 7 C s
155 4.172076 6 C s 74 4.038873 3 C py
39 3.650437 2 C s 72 -3.381093 3 C s
Vector 114 Occ=0.000000D+00 E= 5.333752D-01
MO Center= 5.0D-01, 2.3D-01, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.474979 2 C s 39 3.954015 2 C s
14 -2.986384 1 O s 131 2.958244 5 C px
73 -2.304673 3 C px 314 -1.934222 13 H s
271 -1.729066 10 C s 246 1.520644 9 C s
219 1.478376 8 C py 101 -1.446076 4 O s
Vector 115 Occ=0.000000D+00 E= 5.556576D-01
MO Center= -3.7D-01, -8.6D-01, -3.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.514870 2 C s 131 10.904083 5 C px
246 -10.455948 9 C s 39 7.782401 2 C s
72 6.059555 3 C s 74 6.071289 3 C py
73 6.029617 3 C px 276 4.841007 10 C px
161 4.432585 6 C py 303 -4.365306 12 H s
Vector 116 Occ=0.000000D+00 E= 5.641709D-01
MO Center= 6.3D-01, 1.9D-01, -2.9D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.119545 2 C s 246 -4.247035 9 C s
188 4.076058 7 C s 304 3.701756 12 H s
46 3.172407 2 C pz 75 -3.157483 3 C pz
39 2.593994 2 C s 45 2.489782 2 C py
131 2.500064 5 C px 73 2.389719 3 C px
Vector 117 Occ=0.000000D+00 E= 5.791599D-01
MO Center= -8.2D-01, -3.0D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.249044 3 C s 217 -16.124608 8 C s
130 14.373080 5 C s 43 -13.809238 2 C s
246 -11.650857 9 C s 161 8.623480 6 C py
189 7.584363 7 C px 159 6.679268 6 C s
275 6.534031 10 C s 160 6.413052 6 C px
Vector 118 Occ=0.000000D+00 E= 5.842594D-01
MO Center= -1.0D+00, -4.8D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.336953 2 C s 159 -13.910879 6 C s
74 10.919527 3 C py 188 -9.509100 7 C s
73 8.208292 3 C px 219 7.434011 8 C py
131 6.747727 5 C px 247 6.767530 9 C px
217 6.321037 8 C s 189 -6.137734 7 C px
Vector 119 Occ=0.000000D+00 E= 5.891191D-01
MO Center= 6.8D-01, 1.9D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.463937 9 C s 39 6.714816 2 C s
72 -6.410051 3 C s 130 -6.153364 5 C s
189 -4.184356 7 C px 43 3.969663 2 C s
217 3.904885 8 C s 161 -3.431128 6 C py
276 -2.985167 10 C px 219 2.852097 8 C py
Vector 120 Occ=0.000000D+00 E= 6.003519D-01
MO Center= 1.9D-01, -6.4D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.720716 8 C s 43 17.283558 2 C s
39 13.085373 2 C s 130 -9.600833 5 C s
275 9.299572 10 C s 213 8.090077 8 C s
242 -7.037542 9 C s 248 6.908649 9 C py
184 -5.779979 7 C s 219 5.309139 8 C py
Vector 121 Occ=0.000000D+00 E= 6.037992D-01
MO Center= 8.2D-01, 8.9D-02, 5.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.223287 8 C s 246 17.406257 9 C s
72 -15.975605 3 C s 43 -14.483442 2 C s
276 -12.131120 10 C px 73 -10.105662 3 C px
131 -9.129902 5 C px 161 -8.596539 6 C py
74 -7.495025 3 C py 189 -7.476108 7 C px
Vector 122 Occ=0.000000D+00 E= 6.144487D-01
MO Center= 5.5D-01, 5.9D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.890322 2 C s 213 -13.649606 8 C s
159 -13.055486 6 C s 68 -12.973791 3 C s
39 11.182085 2 C s 74 10.834569 3 C py
242 10.865497 9 C s 217 10.643058 8 C s
246 -10.318371 9 C s 73 9.994424 3 C px
Vector 123 Occ=0.000000D+00 E= 6.205239D-01
MO Center= 7.5D-01, 3.2D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.861497 8 C s 188 -14.386790 7 C s
159 -13.972406 6 C s 131 10.590533 5 C px
189 -10.353784 7 C px 68 10.288509 3 C s
276 -9.569672 10 C px 130 9.373369 5 C s
275 -9.419744 10 C s 242 8.755209 9 C s
Vector 124 Occ=0.000000D+00 E= 6.228710D-01
MO Center= 8.8D-01, 1.9D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 28.297964 9 C s 130 -21.360272 5 C s
131 -19.095475 5 C px 217 -19.036813 8 C s
72 -15.483952 3 C s 275 14.058715 10 C s
159 13.385822 6 C s 43 -8.898890 2 C s
219 8.278787 8 C py 126 7.677223 5 C s
Vector 125 Occ=0.000000D+00 E= 6.323251D-01
MO Center= 1.5D+00, 1.4D-01, -9.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.590269 8 C s 184 12.593310 7 C s
159 -10.929385 6 C s 188 -9.849103 7 C s
271 9.628424 10 C s 275 -9.250763 10 C s
130 9.148279 5 C s 213 -8.430618 8 C s
242 -6.004720 9 C s 190 5.874362 7 C py
Vector 126 Occ=0.000000D+00 E= 6.363575D-01
MO Center= 7.8D-01, -1.7D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.563678 8 C s 188 -8.659367 7 C s
159 -7.819180 6 C s 246 6.283133 9 C s
184 6.245994 7 C s 189 -6.013305 7 C px
213 -5.999232 8 C s 219 5.265318 8 C py
68 -3.774558 3 C s 43 3.582558 2 C s
Vector 127 Occ=0.000000D+00 E= 6.416715D-01
MO Center= 1.0D+00, 2.5D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.314967 7 C s 217 13.131130 8 C s
219 -12.050311 8 C py 246 -11.313341 9 C s
275 -11.365434 10 C s 247 -10.713317 9 C px
72 -8.672020 3 C s 155 7.873770 6 C s
130 -7.557884 5 C s 248 -7.487647 9 C py
Vector 128 Occ=0.000000D+00 E= 6.464020D-01
MO Center= 4.4D-01, -6.7D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.740736 7 C s 159 18.280996 6 C s
43 -15.631862 2 C s 130 -15.616839 5 C s
72 -13.385206 3 C s 131 -12.803763 5 C px
277 12.412097 10 C py 73 -10.977712 3 C px
247 -9.752149 9 C px 74 -9.367115 3 C py
Vector 129 Occ=0.000000D+00 E= 6.530128D-01
MO Center= 7.9D-01, 1.3D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.715201 2 C s 213 10.392057 8 C s
155 -9.963204 6 C s 126 8.008797 5 C s
131 7.962849 5 C px 68 -6.601392 3 C s
271 -5.957889 10 C s 217 -5.645174 8 C s
184 5.283789 7 C s 277 3.726400 10 C py
Vector 130 Occ=0.000000D+00 E= 6.677021D-01
MO Center= 1.0D+00, 1.4D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.148008 2 C s 131 9.455361 5 C px
217 7.110356 8 C s 159 -6.699214 6 C s
190 5.030315 7 C py 184 4.600498 7 C s
275 -3.828223 10 C s 132 3.433609 5 C py
160 -3.177258 6 C px 246 -3.171117 9 C s
Vector 131 Occ=0.000000D+00 E= 6.723850D-01
MO Center= 1.6D+00, 1.4D+00, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 53.783102 8 C s 130 46.145520 5 C s
188 -24.991943 7 C s 275 -23.744332 10 C s
131 23.329694 5 C px 218 -22.725019 8 C px
159 -21.883908 6 C s 246 -20.632435 9 C s
72 17.173002 3 C s 43 -17.074005 2 C s
Vector 132 Occ=0.000000D+00 E= 6.743786D-01
MO Center= 6.6D-01, 2.5D-01, -3.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.782077 7 C s 248 -6.838744 9 C py
68 -6.328418 3 C s 242 6.183056 9 C s
217 5.915511 8 C s 276 -5.897219 10 C px
184 -5.767459 7 C s 126 5.209475 5 C s
43 -5.030981 2 C s 275 -4.158420 10 C s
Vector 133 Occ=0.000000D+00 E= 6.764102D-01
MO Center= 8.6D-01, 3.9D-02, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.032762 8 C s 246 -14.107160 9 C s
248 -11.771532 9 C py 275 -11.306354 10 C s
242 9.823789 9 C s 131 9.389257 5 C px
130 8.949091 5 C s 184 -7.627071 7 C s
219 -6.621367 8 C py 159 -5.533721 6 C s
Vector 134 Occ=0.000000D+00 E= 6.796653D-01
MO Center= 8.5D-01, 8.6D-01, -8.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.675157 9 C s 190 19.418040 7 C py
161 -18.861633 6 C py 188 -18.527707 7 C s
43 -16.834070 2 C s 248 13.354078 9 C py
277 -12.606736 10 C py 132 12.436380 5 C py
74 -11.958683 3 C py 217 11.829476 8 C s
Vector 135 Occ=0.000000D+00 E= 6.975985D-01
MO Center= -4.5D-01, -7.5D-01, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.823963 2 C s 130 -10.464284 5 C s
73 10.010316 3 C px 217 -8.051741 8 C s
74 7.571368 3 C py 276 7.081251 10 C px
271 5.561070 10 C s 45 4.919173 2 C py
313 -4.890805 13 H s 39 -4.866317 2 C s
Vector 136 Occ=0.000000D+00 E= 7.070466D-01
MO Center= 2.8D-01, 1.3D-02, 2.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.482304 2 C s 74 12.981314 3 C py
131 9.496889 5 C px 73 8.704443 3 C px
271 -8.081821 10 C s 159 -7.980532 6 C s
126 -7.428416 5 C s 155 5.910650 6 C s
130 -5.644833 5 C s 132 -4.804757 5 C py
Vector 137 Occ=0.000000D+00 E= 7.180456D-01
MO Center= 8.6D-01, 3.7D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.672920 2 C s 246 -11.140277 9 C s
39 9.667610 2 C s 131 9.331983 5 C px
74 6.917702 3 C py 188 6.785258 7 C s
242 5.237907 9 C s 126 -4.950355 5 C s
248 -4.876529 9 C py 68 -4.845364 3 C s
Vector 138 Occ=0.000000D+00 E= 7.242018D-01
MO Center= 6.5D-01, 4.7D-01, 5.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.316480 5 C s 68 -9.231887 3 C s
184 -8.873213 7 C s 155 7.983286 6 C s
130 -7.562780 5 C s 271 -7.038871 10 C s
72 -6.148559 3 C s 246 5.503757 9 C s
132 -4.571363 5 C py 156 4.161244 6 C px
Vector 139 Occ=0.000000D+00 E= 7.436857D-01
MO Center= 1.8D-01, 1.5D-01, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.010499 2 C s 217 -10.294464 8 C s
68 -8.671941 3 C s 246 -7.672988 9 C s
74 7.191188 3 C py 131 6.426069 5 C px
188 5.883237 7 C s 126 5.299018 5 C s
130 -4.851089 5 C s 73 4.373104 3 C px
Vector 140 Occ=0.000000D+00 E= 7.657030D-01
MO Center= 3.1D-01, 2.6D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -12.195112 9 C s 43 11.319976 2 C s
131 8.347225 5 C px 217 -7.770857 8 C s
74 7.560122 3 C py 72 7.100318 3 C s
73 7.112794 3 C px 276 6.011481 10 C px
155 5.493086 6 C s 161 4.999244 6 C py
Vector 141 Occ=0.000000D+00 E= 7.746808D-01
MO Center= 1.6D+00, 5.6D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.467024 10 C s 184 -13.861334 7 C s
155 13.695740 6 C s 242 -13.175682 9 C s
126 -12.370496 5 C s 213 11.894258 8 C s
217 7.074825 8 C s 218 -6.611140 8 C px
190 6.399590 7 C py 275 -5.032414 10 C s
Vector 142 Occ=0.000000D+00 E= 7.835054D-01
MO Center= 1.5D+00, 2.8D-02, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.615368 7 C s 246 -10.023052 9 C s
219 -7.948084 8 C py 215 7.322641 8 C py
185 -6.203843 7 C px 243 6.176972 9 C px
272 6.072155 10 C px 244 5.385708 9 C py
275 -5.264328 10 C s 248 -5.200982 9 C py
Vector 143 Occ=0.000000D+00 E= 7.928221D-01
MO Center= 3.2D-01, 3.3D-01, 6.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -9.286661 9 C s 72 8.688629 3 C s
39 -7.659824 2 C s 130 7.023827 5 C s
217 -5.791825 8 C s 161 4.765782 6 C py
242 4.729782 9 C s 189 4.618456 7 C px
276 3.431727 10 C px 185 -3.075498 7 C px
Vector 144 Occ=0.000000D+00 E= 8.006877D-01
MO Center= 1.4D-01, -1.7D-02, 7.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.064718 2 C s 130 -4.846359 5 C s
69 4.660931 3 C px 72 -3.961458 3 C s
74 3.677526 3 C py 271 -3.661744 10 C s
159 -3.526826 6 C s 217 3.508721 8 C s
127 3.325152 5 C px 213 -2.822258 8 C s
Vector 145 Occ=0.000000D+00 E= 8.144661D-01
MO Center= -2.9D-01, -1.5D-01, 3.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.092853 2 C s 217 7.305511 8 C s
188 7.100372 7 C s 72 -7.043968 3 C s
276 -5.194489 10 C px 70 5.083041 3 C py
155 -4.953559 6 C s 161 -4.810359 6 C py
160 -4.592123 6 C px 73 -4.410976 3 C px
Vector 146 Occ=0.000000D+00 E= 8.536751D-01
MO Center= -1.9D-01, -6.2D-01, -3.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.077453 8 C s 43 -9.741477 2 C s
272 9.419374 10 C px 128 -7.915519 5 C py
130 6.092217 5 C s 242 -5.463922 9 C s
68 -4.667699 3 C s 156 -4.682349 6 C px
244 4.071916 9 C py 275 -4.022982 10 C s
Vector 147 Occ=0.000000D+00 E= 8.689206D-01
MO Center= 1.2D-01, -3.9D-02, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.703838 2 C s 126 17.986624 5 C s
217 14.477581 8 C s 68 -13.962776 3 C s
43 -9.169248 2 C s 74 -8.087585 3 C py
73 -7.910951 3 C px 155 -6.755314 6 C s
276 -6.188318 10 C px 157 5.647490 6 C py
Vector 148 Occ=0.000000D+00 E= 9.146560D-01
MO Center= 1.6D-01, -3.5D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.582531 5 C py 271 7.504471 10 C s
155 -7.455969 6 C s 131 4.962914 5 C px
70 -4.236045 3 C py 101 4.111894 4 O s
126 -4.016585 5 C s 157 3.855360 6 C py
246 -3.838739 9 C s 272 -3.793351 10 C px
Vector 149 Occ=0.000000D+00 E= 9.364413D-01
MO Center= 1.4D+00, 5.5D-01, -8.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.713864 10 C s 155 -9.283081 6 C s
128 7.122771 5 C py 157 6.997047 6 C py
186 -5.984706 7 C py 273 6.010956 10 C py
242 -4.988341 9 C s 244 -4.968144 9 C py
184 3.779030 7 C s 70 -3.148417 3 C py
Vector 150 Occ=0.000000D+00 E= 9.409778D-01
MO Center= -2.0D-02, -6.3D-02, 7.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.306873 5 C py 155 -8.196037 6 C s
271 7.842078 10 C s 70 -5.479483 3 C py
101 4.366132 4 O s 127 -2.970311 5 C px
131 2.818103 5 C px 39 -2.631646 2 C s
68 -2.574864 3 C s 272 -2.405896 10 C px
Vector 151 Occ=0.000000D+00 E= 9.484138D-01
MO Center= 3.1D-01, -1.2D-01, -6.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.546722 8 C s 155 7.896718 6 C s
128 -7.556106 5 C py 126 6.910700 5 C s
69 -6.225404 3 C px 213 5.848951 8 C s
184 -5.677939 7 C s 214 -5.682459 8 C px
68 -4.846403 3 C s 186 4.688001 7 C py
Vector 152 Occ=0.000000D+00 E= 9.552194D-01
MO Center= -3.4D-01, -3.5D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -9.514974 9 C s 130 9.313756 5 C s
72 9.004220 3 C s 131 8.638769 5 C px
188 -6.417714 7 C s 127 -5.793748 5 C px
271 5.313530 10 C s 68 -5.123635 3 C s
276 4.382826 10 C px 132 3.861804 5 C py
Vector 153 Occ=0.000000D+00 E= 9.799794D-01
MO Center= 2.4D-02, -3.6D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.057713 8 C s 43 6.943878 2 C s
276 6.591766 10 C px 72 5.336838 3 C s
272 -5.142687 10 C px 242 5.088732 9 C s
248 4.815059 9 C py 132 4.781417 5 C py
39 4.708934 2 C s 188 -4.649927 7 C s
Vector 154 Occ=0.000000D+00 E= 9.918367D-01
MO Center= 1.9D-01, -1.1D-01, 2.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.522050 10 C s 213 7.935096 8 C s
242 -7.791470 9 C s 39 -7.305339 2 C s
188 -6.254980 7 C s 128 5.595311 5 C py
214 -5.144225 8 C px 70 -4.650255 3 C py
130 4.669370 5 C s 69 -4.223423 3 C px
Vector 155 Occ=0.000000D+00 E= 1.004727D+00
MO Center= -4.9D-02, -2.4D-01, 2.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.245608 3 C s 246 -12.085863 9 C s
130 8.360813 5 C s 217 -8.400372 8 C s
276 6.661849 10 C px 131 6.440742 5 C px
161 6.229256 6 C py 68 -5.646430 3 C s
160 4.659900 6 C px 189 4.386861 7 C px
Vector 156 Occ=0.000000D+00 E= 1.014624D+00
MO Center= 1.1D+00, 2.9D-01, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.145807 10 C s 242 3.969380 9 C s
39 3.819918 2 C s 68 -3.150650 3 C s
213 -3.144874 8 C s 214 2.244767 8 C px
244 1.870803 9 C py 243 -1.809923 9 C px
273 -1.811434 10 C py 14 -1.791374 1 O s
Vector 157 Occ=0.000000D+00 E= 1.038225D+00
MO Center= -6.2D-01, -2.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.531978 3 C s 276 5.544018 10 C px
73 5.508141 3 C px 246 -5.328381 9 C s
188 -5.170637 7 C s 130 4.973178 5 C s
155 4.728653 6 C s 128 -4.623404 5 C py
127 4.568569 5 C px 217 -4.362046 8 C s
Vector 158 Occ=0.000000D+00 E= 1.043717D+00
MO Center= 1.2D+00, 9.8D-02, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.281035 2 C s 43 7.339198 2 C s
271 -6.110669 10 C s 127 4.379451 5 C px
70 4.257207 3 C py 128 -3.818513 5 C py
69 2.786646 3 C px 217 -2.775401 8 C s
129 -2.273391 5 C pz 156 -2.191551 6 C px
Vector 159 Occ=0.000000D+00 E= 1.046779D+00
MO Center= 2.3D-01, 4.4D-01, -5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.813524 2 C s 43 8.156954 2 C s
271 -7.328128 10 C s 128 -7.083984 5 C py
70 5.897801 3 C py 127 5.914388 5 C px
69 4.403404 3 C px 246 -3.856419 9 C s
131 3.758612 5 C px 155 3.615761 6 C s
Vector 160 Occ=0.000000D+00 E= 1.063869D+00
MO Center= -5.4D-01, 9.0D-02, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.679718 5 C s 155 -13.342611 6 C s
72 -9.089574 3 C s 68 -8.885383 3 C s
213 -7.400760 8 C s 130 -7.311186 5 C s
128 7.056200 5 C py 184 6.167934 7 C s
101 6.048052 4 O s 246 6.058091 9 C s
Vector 161 Occ=0.000000D+00 E= 1.073647D+00
MO Center= -7.2D-01, -2.4D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.369706 5 C s 72 13.375882 3 C s
246 -9.841796 9 C s 43 -8.700164 2 C s
68 -8.372675 3 C s 242 -8.202985 9 C s
188 -8.029964 7 C s 69 -7.739699 3 C px
126 7.035771 5 C s 127 -6.799972 5 C px
Vector 162 Occ=0.000000D+00 E= 1.089348D+00
MO Center= 8.5D-01, -3.5D-02, -4.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.533629 2 C s 126 6.430599 5 C s
271 -5.692744 10 C s 39 3.982325 2 C s
184 -3.110574 7 C s 130 -2.856996 5 C s
213 -2.656479 8 C s 74 2.517731 3 C py
128 -2.195852 5 C py 159 -2.189300 6 C s
Vector 163 Occ=0.000000D+00 E= 1.098374D+00
MO Center= 3.4D-01, -2.5D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.247407 6 C s 43 7.623610 2 C s
68 7.090583 3 C s 127 6.908854 5 C px
131 6.894277 5 C px 242 -5.647843 9 C s
69 5.387764 3 C px 126 -4.949622 5 C s
246 -4.539188 9 C s 74 4.112654 3 C py
Vector 164 Occ=0.000000D+00 E= 1.104493D+00
MO Center= 1.4D-01, 1.3D-01, -1.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.841507 2 C s 126 -8.949573 5 C s
131 5.641958 5 C px 68 4.924979 3 C s
74 4.547049 3 C py 39 3.708237 2 C s
69 3.667291 3 C px 127 3.417292 5 C px
246 -3.148849 9 C s 14 -3.099855 1 O s
Vector 165 Occ=0.000000D+00 E= 1.120304D+00
MO Center= -3.7D-01, 1.7D-01, -5.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 20.203759 10 C s 127 -17.454968 5 C px
68 -12.860768 3 C s 43 -11.725752 2 C s
242 -11.213307 9 C s 213 10.996209 8 C s
155 10.521270 6 C s 273 10.485379 10 C py
74 -10.155110 3 C py 217 -10.081772 8 C s
Vector 166 Occ=0.000000D+00 E= 1.126817D+00
MO Center= -5.5D-01, 1.8D-01, 1.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -21.736010 6 C s 126 20.340024 5 C s
184 20.196841 7 C s 242 19.049117 9 C s
213 -17.469260 8 C s 271 -13.344599 10 C s
43 12.566447 2 C s 186 -9.404486 7 C py
188 8.343014 7 C s 157 7.796322 6 C py
Vector 167 Occ=0.000000D+00 E= 1.130151D+00
MO Center= -1.3D+00, 5.0D-02, 2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.912098 5 C s 68 -9.902659 3 C s
246 6.266784 9 C s 131 -6.179963 5 C px
69 -6.072650 3 C px 127 -5.279616 5 C px
184 5.298143 7 C s 130 -4.949181 5 C s
242 4.838638 9 C s 217 -4.085959 8 C s
Vector 168 Occ=0.000000D+00 E= 1.139433D+00
MO Center= -5.8D-01, -5.1D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.664223 10 C s 72 -6.794030 3 C s
130 -6.769067 5 C s 131 -6.256822 5 C px
188 6.237935 7 C s 242 -6.261589 9 C s
273 5.726575 10 C py 126 -5.388561 5 C s
213 5.046246 8 C s 43 -4.753383 2 C s
Vector 169 Occ=0.000000D+00 E= 1.150845D+00
MO Center= 8.1D-01, 5.6D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 27.530221 9 C s 213 -25.288697 8 C s
155 -24.599523 6 C s 184 22.916522 7 C s
126 20.326579 5 C s 271 -20.200602 10 C s
214 11.785547 8 C px 186 -10.561758 7 C py
244 8.951664 9 C py 156 -8.905227 6 C px
Vector 170 Occ=0.000000D+00 E= 1.155754D+00
MO Center= -8.3D-01, -1.9D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.870651 2 C s 130 -12.176936 5 C s
184 -10.111878 7 C s 68 9.888663 3 C s
155 9.451069 6 C s 188 8.947836 7 C s
242 -8.749268 9 C s 217 -8.658082 8 C s
74 8.273334 3 C py 271 8.056043 10 C s
Vector 171 Occ=0.000000D+00 E= 1.162960D+00
MO Center= -1.6D+00, -6.7D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.559499 2 C s 184 -10.988716 7 C s
68 -10.348078 3 C s 155 10.232905 6 C s
130 -9.523386 5 C s 213 9.547085 8 C s
127 -9.037220 5 C px 271 8.396703 10 C s
14 -6.163992 1 O s 246 5.706257 9 C s
Vector 172 Occ=0.000000D+00 E= 1.172006D+00
MO Center= -8.1D-01, -4.9D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.136154 5 C s 271 -20.547277 10 C s
184 16.178073 7 C s 213 -14.449036 8 C s
155 -14.358877 6 C s 242 11.074527 9 C s
127 10.039340 5 C px 273 -9.816355 10 C py
186 -6.566229 7 C py 39 -6.371105 2 C s
Vector 173 Occ=0.000000D+00 E= 1.177715D+00
MO Center= 8.7D-01, -4.4D-01, -1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.549593 8 C s 275 -7.615996 10 C s
184 -6.931754 7 C s 155 -6.606202 6 C s
276 -6.064870 10 C px 271 5.391412 10 C s
74 -5.154409 3 C py 43 -5.125679 2 C s
128 5.138252 5 C py 73 -4.945847 3 C px
Vector 174 Occ=0.000000D+00 E= 1.195987D+00
MO Center= -1.3D-01, -1.0D-01, 2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.377112 10 C s 184 17.861331 7 C s
155 -13.324388 6 C s 127 12.432449 5 C px
242 11.003375 9 C s 130 10.694579 5 C s
188 -10.360579 7 C s 68 10.139119 3 C s
156 -8.339501 6 C px 131 7.846989 5 C px
Vector 175 Occ=0.000000D+00 E= 1.218312D+00
MO Center= -2.9D-01, -1.2D-01, 3.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.578662 6 C s 43 10.302626 2 C s
213 9.873781 8 C s 242 -9.122650 9 C s
39 8.855768 2 C s 130 -8.582378 5 C s
246 7.234735 9 C s 74 6.404044 3 C py
127 -5.905316 5 C px 126 -5.669536 5 C s
Vector 176 Occ=0.000000D+00 E= 1.225601D+00
MO Center= 4.0D-01, 2.9D-01, 1.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.431271 8 C s 184 -14.895858 7 C s
126 -13.039105 5 C s 242 -11.029957 9 C s
217 9.204560 8 C s 271 8.383744 10 C s
214 -8.164389 8 C px 43 6.539159 2 C s
186 6.013620 7 C py 275 -5.611000 10 C s
Vector 177 Occ=0.000000D+00 E= 1.230757D+00
MO Center= 3.0D-02, -2.7D-01, -1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -12.673215 9 C s 43 12.051377 2 C s
155 9.917524 6 C s 130 -7.651649 5 C s
271 7.622636 10 C s 184 -7.143130 7 C s
272 6.506514 10 C px 185 6.249105 7 C px
156 5.410351 6 C px 127 -5.263342 5 C px
Vector 178 Occ=0.000000D+00 E= 1.240850D+00
MO Center= -1.7D-01, -4.2D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.602938 8 C s 213 -11.138677 8 C s
126 10.983219 5 C s 72 -6.035037 3 C s
157 5.672704 6 C py 244 5.411738 9 C py
275 -4.958550 10 C s 155 -4.423813 6 C s
272 4.299784 10 C px 276 -3.728319 10 C px
Vector 179 Occ=0.000000D+00 E= 1.258970D+00
MO Center= 3.4D-01, 1.6D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.727489 9 C s 43 7.133641 2 C s
39 -6.784372 2 C s 74 5.803175 3 C py
242 -5.715978 9 C s 219 5.312333 8 C py
130 -5.076483 5 C s 215 -4.924376 8 C py
189 -4.345799 7 C px 188 -4.243553 7 C s
Vector 180 Occ=0.000000D+00 E= 1.276675D+00
MO Center= 1.1D-03, 1.4D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.161609 3 C s 217 12.998269 8 C s
246 6.605818 9 C s 188 -6.432376 7 C s
155 -6.089103 6 C s 242 -5.888708 9 C s
73 -5.810354 3 C px 127 5.625858 5 C px
276 -5.358392 10 C px 126 -5.250330 5 C s
Vector 181 Occ=0.000000D+00 E= 1.283979D+00
MO Center= 8.3D-01, 1.2D-01, 9.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.196235 7 C s 155 -5.938835 6 C s
43 -5.164522 2 C s 242 5.140895 9 C s
217 -4.743956 8 C s 272 -4.362827 10 C px
39 -4.072905 2 C s 243 -3.611618 9 C px
246 3.060482 9 C s 156 -2.759902 6 C px
Vector 182 Occ=0.000000D+00 E= 1.291803D+00
MO Center= -2.8D-02, 1.9D-01, 2.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.167680 5 C s 271 -15.781294 10 C s
217 -12.243331 8 C s 68 8.489562 3 C s
273 -6.159208 10 C py 128 -6.109949 5 C py
97 -5.562344 4 O s 275 5.588057 10 C s
242 5.489303 9 C s 159 5.451006 6 C s
Vector 183 Occ=0.000000D+00 E= 1.314180D+00
MO Center= 5.6D-01, 1.4D-01, -5.3D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.735111 5 C s 155 -7.625772 6 C s
97 -5.463385 4 O s 217 -5.155390 8 C s
159 4.276116 6 C s 188 4.255217 7 C s
70 3.911296 3 C py 213 3.621214 8 C s
130 -3.049311 5 C s 131 -3.064109 5 C px
Vector 184 Occ=0.000000D+00 E= 1.318227D+00
MO Center= 1.1D+00, -6.3D-02, -1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.425695 8 C s 68 -6.473475 3 C s
39 5.806790 2 C s 155 5.810432 6 C s
128 -5.632468 5 C py 213 -4.911671 8 C s
159 -4.775000 6 C s 97 -4.653110 4 O s
275 -4.252487 10 C s 272 3.948114 10 C px
Vector 185 Occ=0.000000D+00 E= 1.330376D+00
MO Center= 6.3D-01, 3.9D-01, 1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.601231 10 C s 130 -5.894736 5 C s
184 5.712262 7 C s 155 -4.841453 6 C s
188 4.742187 7 C s 213 -4.761785 8 C s
68 -4.065709 3 C s 215 3.793798 8 C py
131 -3.771629 5 C px 127 -3.564270 5 C px
Vector 186 Occ=0.000000D+00 E= 1.338377D+00
MO Center= 1.6D+00, -5.4D-04, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.458164 9 C s 130 -10.420689 5 C s
72 -9.569829 3 C s 131 -9.079483 5 C px
242 -8.515828 9 C s 68 5.709611 3 C s
189 -4.431509 7 C px 73 -4.313676 3 C px
126 4.032513 5 C s 155 3.974441 6 C s
Vector 187 Occ=0.000000D+00 E= 1.347259D+00
MO Center= 2.4D-01, 7.5D-02, 1.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.464296 2 C s 217 -11.221638 8 C s
155 -11.065248 6 C s 242 -10.355162 9 C s
184 9.067113 7 C s 72 8.994191 3 C s
131 8.646841 5 C px 276 8.437938 10 C px
271 8.257850 10 C s 246 -7.739582 9 C s
Vector 188 Occ=0.000000D+00 E= 1.348634D+00
MO Center= 3.3D-01, 1.2D-01, 4.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.217979 2 C s 242 11.582156 9 C s
184 -11.469223 7 C s 155 10.344467 6 C s
246 -8.784760 9 C s 74 6.901399 3 C py
73 6.798245 3 C px 126 -6.658576 5 C s
213 -5.968606 8 C s 159 -4.655703 6 C s
Vector 189 Occ=0.000000D+00 E= 1.366603D+00
MO Center= 6.9D-01, -8.4D-02, 8.7D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.921373 7 C s 242 -6.631021 9 C s
271 6.287353 10 C s 272 4.904084 10 C px
243 4.239892 9 C px 126 -3.986956 5 C s
128 -3.810495 5 C py 217 3.707995 8 C s
40 3.293076 2 C px 70 3.176337 3 C py
Vector 190 Occ=0.000000D+00 E= 1.375879D+00
MO Center= 4.7D-01, -1.5D-01, -7.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -9.476805 9 C s 188 8.941380 7 C s
215 7.378355 8 C py 272 7.110292 10 C px
219 -6.976770 8 C py 243 6.114970 9 C px
244 6.131778 9 C py 185 -5.683956 7 C px
247 -4.968646 9 C px 275 -4.641331 10 C s
Vector 191 Occ=0.000000D+00 E= 1.383706D+00
MO Center= 1.5D+00, 6.5D-01, -7.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -8.173323 9 C s 126 8.056417 5 C s
272 7.361352 10 C px 188 7.232482 7 C s
217 -6.743957 8 C s 184 -6.538322 7 C s
185 -6.537832 7 C px 246 -6.301065 9 C s
189 6.131472 7 C px 159 6.055531 6 C s
Vector 192 Occ=0.000000D+00 E= 1.383962D+00
MO Center= 1.0D+00, 2.0D-01, -8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.815243 10 C s 126 5.132817 5 C s
155 -4.678723 6 C s 68 -3.932424 3 C s
246 3.939837 9 C s 242 -3.528857 9 C s
69 -2.907875 3 C px 219 2.816481 8 C py
213 2.758700 8 C s 39 2.680990 2 C s
Vector 193 Occ=0.000000D+00 E= 1.399145D+00
MO Center= 2.3D-01, -3.3D-02, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.908153 8 C s 188 8.108391 7 C s
43 -7.160877 2 C s 70 -7.124087 3 C py
97 6.144113 4 O s 155 -5.211654 6 C s
159 5.234780 6 C s 219 -5.150451 8 C py
248 -4.999453 9 C py 39 -4.831105 2 C s
Vector 194 Occ=0.000000D+00 E= 1.399713D+00
MO Center= 1.9D-01, 1.7D-01, 5.3D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.251732 5 C s 68 -8.812089 3 C s
155 -6.252838 6 C s 157 4.660315 6 C py
184 -4.648495 7 C s 242 -4.575774 9 C s
127 4.368869 5 C px 72 4.333455 3 C s
217 -3.675354 8 C s 218 -3.547297 8 C px
Vector 195 Occ=0.000000D+00 E= 1.416665D+00
MO Center= 6.3D-01, 2.4D-01, -8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.663127 6 C s 213 8.621746 8 C s
184 -7.864293 7 C s 271 -7.532947 10 C s
43 6.875847 2 C s 68 -6.785915 3 C s
185 5.900423 7 C px 272 -5.403820 10 C px
243 -5.137218 9 C px 156 4.780790 6 C px
Vector 196 Occ=0.000000D+00 E= 1.428928D+00
MO Center= 1.0D+00, 6.4D-03, -8.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.715607 8 C s 184 -18.285406 7 C s
242 -15.552877 9 C s 155 13.625262 6 C s
126 -11.962871 5 C s 271 11.822661 10 C s
128 -7.724143 5 C py 246 7.468800 9 C s
214 -7.094380 8 C px 186 6.869349 7 C py
Vector 197 Occ=0.000000D+00 E= 1.431321D+00
MO Center= 1.0D-02, -3.2D-01, 4.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 15.060411 5 C py 271 13.955834 10 C s
242 -12.140998 9 C s 213 8.880306 8 C s
157 8.721116 6 C py 156 8.203445 6 C px
215 -8.184371 8 C py 185 7.856366 7 C px
244 -7.827955 9 C py 184 -6.995234 7 C s
Vector 198 Occ=0.000000D+00 E= 1.450691D+00
MO Center= -1.1D+00, -8.2D-01, 4.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -10.657889 5 C py 155 10.446257 6 C s
43 10.091127 2 C s 39 7.091452 2 C s
97 -6.969567 4 O s 157 -5.765030 6 C py
271 -5.602432 10 C s 70 4.493713 3 C py
130 -4.456682 5 C s 69 -4.403848 3 C px
Vector 199 Occ=0.000000D+00 E= 1.474496D+00
MO Center= 2.1D-01, -2.0D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.399246 5 C s 271 -13.205251 10 C s
155 -12.312753 6 C s 184 11.554184 7 C s
242 9.783742 9 C s 217 -7.578748 8 C s
68 -6.197058 3 C s 275 4.945990 10 C s
157 4.733072 6 C py 273 -4.681977 10 C py
Vector 200 Occ=0.000000D+00 E= 1.489375D+00
MO Center= -5.5D-01, -1.4D-01, 2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.662341 8 C s 130 7.560414 5 C s
43 -6.753962 2 C s 271 6.497330 10 C s
275 -6.035712 10 C s 242 -5.569314 9 C s
155 4.761472 6 C s 160 -4.697690 6 C px
248 -4.669892 9 C py 73 -4.310822 3 C px
Vector 201 Occ=0.000000D+00 E= 1.502515D+00
MO Center= -6.9D-01, -7.6D-01, -1.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.319503 5 C s 271 -16.528668 10 C s
155 -15.201952 6 C s 68 -14.387754 3 C s
39 13.924173 2 C s 184 10.189609 7 C s
242 9.869019 9 C s 43 9.528470 2 C s
130 -6.452542 5 C s 273 -6.467254 10 C py
Vector 202 Occ=0.000000D+00 E= 1.509027D+00
MO Center= -2.4D-01, -7.7D-01, -5.1D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.905573 10 C s 188 -9.895179 7 C s
130 9.438877 5 C s 213 8.022604 8 C s
242 -7.588663 9 C s 126 -7.309005 5 C s
131 7.205852 5 C px 72 6.383711 3 C s
10 4.872155 1 O s 277 -4.723651 10 C py
Vector 203 Occ=0.000000D+00 E= 1.537741D+00
MO Center= 2.2D+00, 6.7D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.246632 8 C s 130 25.516419 5 C s
159 -16.863078 6 C s 275 -15.615646 10 C s
188 -15.528201 7 C s 131 13.498671 5 C px
213 -12.893852 8 C s 218 -12.856169 8 C px
184 10.938777 7 C s 246 -10.533513 9 C s
Vector 204 Occ=0.000000D+00 E= 1.541599D+00
MO Center= 1.4D-01, -6.6D-01, 3.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.824811 9 C s 155 -13.928998 6 C s
213 -12.883741 8 C s 271 -12.529238 10 C s
126 12.003756 5 C s 184 9.915839 7 C s
128 8.188873 5 C py 39 6.582620 2 C s
70 -5.658879 3 C py 157 5.284879 6 C py
Vector 205 Occ=0.000000D+00 E= 1.554896D+00
MO Center= 5.0D-01, 5.3D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -16.501334 9 C s 43 16.124380 2 C s
155 15.207735 6 C s 131 12.029635 5 C px
184 -11.830291 7 C s 126 -10.367344 5 C s
161 9.171960 6 C py 74 8.596248 3 C py
73 7.159750 3 C px 190 -6.417088 7 C py
Vector 206 Occ=0.000000D+00 E= 1.570537D+00
MO Center= 5.8D-01, 2.5D-01, -9.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.147037 10 C s 155 -12.759444 6 C s
188 -11.283125 7 C s 128 10.792785 5 C py
246 9.263345 9 C s 190 8.516667 7 C py
184 8.450932 7 C s 132 6.978097 5 C py
248 6.882271 9 C py 242 -6.783170 9 C s
Vector 207 Occ=0.000000D+00 E= 1.588834D+00
MO Center= -9.6D-02, -2.0D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.921491 2 C s 271 10.883477 10 C s
126 -9.692397 5 C s 128 6.435110 5 C py
68 5.917601 3 C s 73 5.622798 3 C px
131 4.761895 5 C px 242 -4.729487 9 C s
159 -4.449835 6 C s 276 4.093279 10 C px
Vector 208 Occ=0.000000D+00 E= 1.608818D+00
MO Center= 2.0D-01, 8.6D-02, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.397689 2 C s 217 -6.563168 8 C s
39 -5.742120 2 C s 126 -5.578552 5 C s
155 5.194700 6 C s 130 -4.965011 5 C s
68 4.783475 3 C s 73 3.727964 3 C px
74 3.682524 3 C py 157 -3.421882 6 C py
Vector 209 Occ=0.000000D+00 E= 1.620960D+00
MO Center= -6.0D-01, -1.8D-01, 2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.573759 2 C s 217 8.456490 8 C s
68 -7.704833 3 C s 130 7.358598 5 C s
126 6.943615 5 C s 43 -6.791433 2 C s
35 -5.646371 2 C s 155 -5.346018 6 C s
58 -4.047425 2 C dzz 157 3.974858 6 C py
Vector 210 Occ=0.000000D+00 E= 1.669699D+00
MO Center= -8.0D-01, 2.2D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.300238 2 C s 126 -9.213801 5 C s
43 4.768387 2 C s 69 4.567463 3 C px
155 4.572969 6 C s 188 -4.371414 7 C s
70 4.216789 3 C py 184 -3.896933 7 C s
127 3.740181 5 C px 159 -3.662271 6 C s
Vector 211 Occ=0.000000D+00 E= 1.700571D+00
MO Center= 1.1D+00, 3.2D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.076235 5 C s 130 8.863116 5 C s
43 -8.273128 2 C s 68 -6.365034 3 C s
213 -6.045394 8 C s 188 -5.521315 7 C s
271 -5.540005 10 C s 72 5.416994 3 C s
242 5.316783 9 C s 218 -5.051791 8 C px
Vector 212 Occ=0.000000D+00 E= 1.739923D+00
MO Center= 7.3D-01, 4.5D-02, -6.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.084388 2 C s 242 4.805272 9 C s
271 -4.645848 10 C s 126 3.719086 5 C s
127 3.626779 5 C px 155 -3.596447 6 C s
273 -3.471250 10 C py 246 2.837867 9 C s
43 2.803569 2 C s 219 2.739562 8 C py
Vector 213 Occ=0.000000D+00 E= 1.764497D+00
MO Center= 5.9D-01, -7.8D-02, -3.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -8.570452 10 C s 39 8.129145 2 C s
127 4.774468 5 C px 126 4.033558 5 C s
242 4.036413 9 C s 128 -3.238947 5 C py
70 3.066934 3 C py 188 3.024043 7 C s
244 2.786072 9 C py 35 -2.758651 2 C s
Vector 214 Occ=0.000000D+00 E= 1.822353D+00
MO Center= -1.8D+00, -1.5D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.041848 10 C s 242 2.796558 9 C s
43 -2.125215 2 C s 39 2.059959 2 C s
127 1.777285 5 C px 10 -1.606586 1 O s
86 -1.573202 3 C dyz 155 -1.572633 6 C s
140 -1.555818 5 C dxx 84 -1.526945 3 C dxz
Vector 215 Occ=0.000000D+00 E= 1.860098D+00
MO Center= -1.9D-01, -1.4D-01, 1.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.128596 2 C s 128 3.648809 5 C py
272 -3.387016 10 C px 141 -3.013357 5 C dxy
215 -2.992536 8 C py 243 -2.864905 9 C px
185 2.745641 7 C px 228 -2.647201 8 C dxy
199 2.607761 7 C dxy 286 2.605238 10 C dxy
Vector 216 Occ=0.000000D+00 E= 1.895370D+00
MO Center= -6.3D-01, -6.7D-02, 8.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.766174 2 C s 246 -4.628291 9 C s
69 4.495917 3 C px 128 3.411618 5 C py
127 3.280372 5 C px 126 -3.074170 5 C s
82 2.676512 3 C dxx 184 2.576968 7 C s
131 2.446863 5 C px 141 -2.448429 5 C dxy
Vector 217 Occ=0.000000D+00 E= 1.924508D+00
MO Center= -2.3D-01, 2.7D-01, 7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.577058 6 C s 184 -5.990747 7 C s
39 -5.693230 2 C s 170 5.151898 6 C dxy
43 -4.430031 2 C s 199 4.092722 7 C dxy
185 3.804304 7 C px 156 3.644368 6 C px
213 3.179902 8 C s 35 2.918091 2 C s
Vector 218 Occ=0.000000D+00 E= 1.983540D+00
MO Center= 1.7D+00, 1.9D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.409599 8 C s 242 -6.081182 9 C s
257 -5.138673 9 C dxy 217 4.933471 8 C s
228 -4.666904 8 C dxy 244 -3.235520 9 C py
215 -2.657029 8 C py 230 2.581513 8 C dyy
72 -2.502299 3 C s 275 -2.443106 10 C s
Vector 219 Occ=0.000000D+00 E= 1.991968D+00
MO Center= 7.4D-01, 8.9D-02, -9.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.942185 8 C s 213 4.230002 8 C s
184 -3.305681 7 C s 126 -3.265490 5 C s
127 3.216651 5 C px 69 2.692135 3 C px
286 2.634666 10 C dxy 68 2.481461 3 C s
230 2.490435 8 C dyy 159 -2.242703 6 C s
Vector 220 Occ=0.000000D+00 E= 2.008660D+00
MO Center= 8.9D-02, 5.3D-01, 8.7D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.997040 2 C s 184 -4.801624 7 C s
155 3.185079 6 C s 70 3.095242 3 C py
271 -2.861346 10 C s 198 -2.832712 7 C dxx
128 -2.789984 5 C py 97 -2.765305 4 O s
43 2.564878 2 C s 68 -2.455900 3 C s
Vector 221 Occ=0.000000D+00 E= 2.035705D+00
MO Center= 3.3D-01, 2.9D-01, 7.8D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.310562 7 C s 242 7.742469 9 C s
271 -7.435407 10 C s 213 -7.010811 8 C s
155 -6.957738 6 C s 126 5.738285 5 C s
257 4.920912 9 C dxy 127 4.374752 5 C px
286 4.156341 10 C dxy 214 3.801693 8 C px
Vector 222 Occ=0.000000D+00 E= 2.094488D+00
MO Center= 4.3D-01, 8.1D-02, -1.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.321002 9 C s 184 7.601391 7 C s
213 -7.602906 8 C s 267 -6.735825 10 C s
68 6.608962 3 C s 151 -6.279178 6 C s
140 6.094498 5 C dxx 155 -6.044437 6 C s
122 5.871126 5 C s 271 -5.807341 10 C s
Vector 223 Occ=0.000000D+00 E= 2.129160D+00
MO Center= -1.5D+00, -2.6D-01, 2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.648767 5 C dxy 83 3.013411 3 C dxy
69 -2.891174 3 C px 97 -2.541725 4 O s
155 1.832984 6 C s 246 1.771156 9 C s
292 -1.757518 11 H s 169 1.734754 6 C dxx
180 -1.696379 7 C s 55 1.629225 2 C dxz
Vector 224 Occ=0.000000D+00 E= 2.175962D+00
MO Center= -1.7D+00, -1.0D+00, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.867461 2 C s 83 -3.815257 3 C dxy
141 -3.525730 5 C dxy 74 2.733699 3 C py
130 -2.711206 5 C s 292 2.485731 11 H s
10 -2.446648 1 O s 362 -2.356129 18 H s
242 2.285939 9 C s 286 2.236186 10 C dxy
Vector 225 Occ=0.000000D+00 E= 2.198120D+00
MO Center= -2.2D-01, -1.9D-01, 4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.386738 6 C dxy 126 -7.310179 5 C s
155 7.290044 6 C s 322 6.105220 14 H s
184 -5.621677 7 C s 271 5.367142 10 C s
143 -5.044720 5 C dyy 213 4.511206 8 C s
285 4.320651 10 C dxx 246 4.223857 9 C s
Vector 226 Occ=0.000000D+00 E= 2.238947D+00
MO Center= -1.9D+00, -9.2D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.274988 2 C s 130 -5.316288 5 C s
217 -4.391457 8 C s 10 -4.228817 1 O s
170 -4.198932 6 C dxy 288 4.175575 10 C dyy
74 4.093851 3 C py 362 -3.981693 18 H s
140 -3.937713 5 C dxx 322 -3.903276 14 H s
Vector 227 Occ=0.000000D+00 E= 2.291891D+00
MO Center= 8.0D-01, 5.3D-01, -6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.676811 7 C dyy 332 -11.393323 15 H s
184 -9.741231 7 C s 227 -8.902707 8 C dxx
342 8.372053 16 H s 180 8.198642 7 C s
322 7.431504 14 H s 213 7.120142 8 C s
170 7.063656 6 C dxy 155 6.352795 6 C s
Vector 228 Occ=0.000000D+00 E= 2.302987D+00
MO Center= 9.4D-01, -1.9D-01, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.333825 9 C dxy 352 13.111636 17 H s
227 11.628934 8 C dxx 342 -11.542936 16 H s
242 11.276131 9 C s 213 -10.958258 8 C s
362 -8.831886 18 H s 238 -8.691090 9 C s
288 8.589303 10 C dyy 259 -7.861855 9 C dyy
Vector 229 Occ=0.000000D+00 E= 2.347164D+00
MO Center= -1.6D+00, -8.1D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.419632 8 C s 257 -7.900050 9 C dxy
126 -7.253147 5 C s 271 7.172130 10 C s
342 6.952895 16 H s 242 -6.914876 9 C s
39 -6.817674 2 C s 227 -6.819060 8 C dxx
332 -6.421431 15 H s 352 -6.430388 17 H s
Vector 230 Occ=0.000000D+00 E= 2.413806D+00
MO Center= -1.9D+00, -1.0D+00, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.152269 1 O s 292 -6.507100 11 H s
271 5.007143 10 C s 257 -4.827642 9 C dxy
39 -4.368641 2 C s 352 -4.157407 17 H s
83 -4.033726 3 C dxy 288 -4.043311 10 C dyy
362 3.940686 18 H s 12 3.721490 1 O py
Vector 231 Occ=0.000000D+00 E= 2.592606D+00
MO Center= -1.8D+00, 5.0D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.772301 4 O s 70 -6.705232 3 C py
271 5.745536 10 C s 128 4.510026 5 C py
101 4.402454 4 O s 68 -4.206446 3 C s
98 4.050054 4 O px 99 -3.912646 4 O py
39 -3.884317 2 C s 69 3.617577 3 C px
Vector 232 Occ=0.000000D+00 E= 2.612988D+00
MO Center= -5.2D-01, -1.4D-02, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.528119 2 C s 170 -4.718426 6 C dxy
141 -4.547647 5 C dxy 155 -4.244010 6 C s
74 4.083351 3 C py 130 -4.065560 5 C s
332 3.534202 15 H s 322 -3.401718 14 H s
184 3.063419 7 C s 72 -2.995083 3 C s
Vector 233 Occ=0.000000D+00 E= 2.632828D+00
MO Center= 6.4D-01, 4.8D-01, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.988280 2 C s 74 4.673566 3 C py
141 -3.671350 5 C dxy 170 -3.465752 6 C dxy
73 3.235712 3 C px 322 -2.716757 14 H s
332 2.610098 15 H s 155 -2.535939 6 C s
130 -2.511650 5 C s 82 2.432351 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.672865D+00
MO Center= -1.5D+00, -9.3D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.217929 2 C s 217 -6.354683 8 C s
74 5.654377 3 C py 73 4.763790 3 C px
246 -4.234071 9 C s 276 3.875278 10 C px
72 2.919164 3 C s 97 -2.845293 4 O s
161 2.762545 6 C py 126 2.657495 5 C s
Vector 235 Occ=0.000000D+00 E= 2.740347D+00
MO Center= -8.0D-01, -4.1D-01, 6.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.208495 8 C s 72 -2.782359 3 C s
39 2.479956 2 C s 276 -2.343332 10 C px
141 -2.192253 5 C dxy 302 -2.130265 12 H s
246 2.110440 9 C s 83 -1.926808 3 C dxy
292 1.910242 11 H s 332 1.868097 15 H s
Vector 236 Occ=0.000000D+00 E= 2.783692D+00
MO Center= 2.1D+00, 6.3D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.209109 9 C pz 183 1.168660 7 C pz
43 0.898720 2 C s 237 0.894136 9 C pz
179 -0.865860 7 C pz 231 -0.725169 8 C dyz
155 -0.479862 6 C s 213 -0.473910 8 C s
246 -0.469530 9 C s 131 0.458997 5 C px
Vector 237 Occ=0.000000D+00 E= 2.791167D+00
MO Center= 2.1D+00, 6.6D-01, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.366393 8 C pz 208 -1.002316 8 C pz
43 -0.987651 2 C s 130 0.748967 5 C s
154 -0.718936 6 C pz 270 -0.677241 10 C pz
72 0.648802 3 C s 200 -0.530140 7 C dxz
150 0.526821 6 C pz 304 -0.507994 12 H s
Vector 238 Occ=0.000000D+00 E= 2.813405D+00
MO Center= 2.4D+00, 7.3D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.978629 2 C s 127 4.607445 5 C px
68 4.566045 3 C s 246 -4.579439 9 C s
126 -4.313530 5 C s 352 -4.176509 17 H s
217 -3.845805 8 C s 332 -3.830637 15 H s
131 3.777143 5 C px 69 2.925817 3 C px
Vector 239 Occ=0.000000D+00 E= 2.848542D+00
MO Center= 7.2D-01, 3.1D-01, -5.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.244972 2 C s 130 -1.626475 5 C s
68 1.339594 3 C s 72 -1.324082 3 C s
154 -1.183361 6 C pz 270 1.099332 10 C pz
302 1.036038 12 H s 188 0.918846 7 C s
10 0.867118 1 O s 144 0.841361 5 C dyz
Vector 240 Occ=0.000000D+00 E= 2.871385D+00
MO Center= -1.0D+00, -6.8D-01, 7.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.033093 2 C s 130 -2.986893 5 C s
39 2.771943 2 C s 188 2.474645 7 C s
72 -2.291329 3 C s 97 -2.145891 4 O s
302 -2.045360 12 H s 70 1.920065 3 C py
292 1.516718 11 H s 74 1.466697 3 C py
Vector 241 Occ=0.000000D+00 E= 2.899643D+00
MO Center= 1.2D+00, 3.3D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.642871 18 H s 322 -3.388619 14 H s
188 -3.172397 7 C s 246 2.783361 9 C s
332 -2.732049 15 H s 352 2.552123 17 H s
43 -2.180805 2 C s 273 2.018876 10 C py
219 1.810326 8 C py 186 1.630256 7 C py
Vector 242 Occ=0.000000D+00 E= 2.907976D+00
MO Center= 9.4D-02, 2.3D-01, 4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.477345 2 C s 67 1.288682 3 C pz
217 -1.240620 8 C s 73 0.875559 3 C px
125 -0.872334 5 C pz 312 -0.873141 13 H s
63 -0.856935 3 C pz 74 0.829504 3 C py
332 -0.774716 15 H s 39 0.762084 2 C s
Vector 243 Occ=0.000000D+00 E= 2.974325D+00
MO Center= -3.5D-01, -8.0D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.738851 2 C s 271 -4.977767 10 C s
97 -4.015794 4 O s 312 3.781824 13 H s
130 -3.396372 5 C s 126 3.187401 5 C s
155 -3.076617 6 C s 72 -2.806116 3 C s
302 2.768608 12 H s 39 -2.627957 2 C s
Vector 244 Occ=0.000000D+00 E= 3.001678D+00
MO Center= 1.1D+00, 5.7D-01, -4.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 4.996078 16 H s 213 4.842036 8 C s
214 -4.127233 8 C px 242 -3.674398 9 C s
130 2.894061 5 C s 227 -2.670043 8 C dxx
184 -2.548899 7 C s 209 -2.507572 8 C s
127 2.204184 5 C px 217 2.098407 8 C s
Vector 245 Occ=0.000000D+00 E= 3.038466D+00
MO Center= 1.2D+00, 2.0D-01, -7.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.020313 10 C s 246 2.612096 9 C s
131 -2.464142 5 C px 127 -2.253872 5 C px
39 -2.161625 2 C s 130 -2.149231 5 C s
70 -2.024695 3 C py 322 1.912985 14 H s
159 1.702480 6 C s 141 1.679916 5 C dxy
Vector 246 Occ=0.000000D+00 E= 3.052102D+00
MO Center= 1.1D+00, 5.3D-01, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.297128 2 C s 73 1.026547 3 C px
217 -1.016905 8 C s 131 0.990521 5 C px
246 -0.978777 9 C s 271 0.958310 10 C s
74 0.951116 3 C py 242 -0.944126 9 C s
42 0.891257 2 C pz 276 0.892845 10 C px
Vector 247 Occ=0.000000D+00 E= 3.064792D+00
MO Center= 1.4D+00, 4.1D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.659187 6 C s 184 -5.953806 7 C s
242 4.370514 9 C s 186 4.238084 7 C py
322 3.939676 14 H s 332 -3.837477 15 H s
271 -3.547122 10 C s 97 3.455907 4 O s
157 -3.411559 6 C py 273 -3.350924 10 C py
Vector 248 Occ=0.000000D+00 E= 3.071697D+00
MO Center= 3.1D-01, 1.6D-02, 2.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.019398 10 C s 362 3.247210 18 H s
127 -2.782214 5 C px 273 2.740020 10 C py
242 -2.693182 9 C s 126 -2.412395 5 C s
267 -2.313797 10 C s 68 -2.109131 3 C s
288 -2.055442 10 C dyy 332 1.886580 15 H s
Vector 249 Occ=0.000000D+00 E= 3.104175D+00
MO Center= 3.6D-01, 6.4D-02, 1.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.793694 2 C s 127 3.459870 5 C px
43 3.295705 2 C s 97 2.749486 4 O s
246 -2.733771 9 C s 217 2.620446 8 C s
68 2.573014 3 C s 131 2.517301 5 C px
213 2.446932 8 C s 342 2.341659 16 H s
Vector 250 Occ=0.000000D+00 E= 3.133380D+00
MO Center= 1.4D+00, 4.5D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.254918 2 C s 14 -0.970430 1 O s
10 0.931494 1 O s 125 -0.896186 5 C pz
212 0.881982 8 C pz 271 0.848160 10 C s
241 -0.821408 9 C pz 270 0.816750 10 C pz
183 -0.812436 7 C pz 202 0.809191 7 C dyz
Vector 251 Occ=0.000000D+00 E= 3.160496D+00
MO Center= -1.2D+00, -9.3D-01, 5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.914271 2 C s 10 5.428747 1 O s
14 -4.712388 1 O s 130 -4.223662 5 C s
271 3.972554 10 C s 242 -3.024164 9 C s
74 2.758157 3 C py 184 -2.710010 7 C s
302 2.249008 12 H s 69 -2.232272 3 C px
Vector 252 Occ=0.000000D+00 E= 3.188424D+00
MO Center= 7.0D-01, 3.7D-02, -5.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.896442 7 C s 43 3.433995 2 C s
10 3.176253 1 O s 217 -2.743495 8 C s
155 -2.673359 6 C s 242 2.467386 9 C s
14 -2.222837 1 O s 271 -1.842747 10 C s
39 -1.821399 2 C s 156 -1.740266 6 C px
Vector 253 Occ=0.000000D+00 E= 3.201118D+00
MO Center= -9.2D-01, -4.4D-01, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.903927 4 O s 312 2.557099 13 H s
39 -2.362157 2 C s 43 2.083192 2 C s
101 -1.877714 4 O s 74 1.809197 3 C py
70 -1.768447 3 C py 116 -1.633536 4 O dzz
114 -1.592720 4 O dyy 271 1.588779 10 C s
Vector 254 Occ=0.000000D+00 E= 3.229776D+00
MO Center= -1.6D+00, -3.7D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.539837 4 O s 10 -3.305487 1 O s
213 -2.526485 8 C s 101 -2.405560 4 O s
72 2.392290 3 C s 116 -1.992780 4 O dzz
114 -1.922069 4 O dyy 111 -1.873040 4 O dxx
128 1.814867 5 C py 155 -1.815145 6 C s
Vector 255 Occ=0.000000D+00 E= 3.255393D+00
MO Center= 9.8D-01, 4.2D-01, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.871653 8 C s 126 3.838974 5 C s
271 -3.837699 10 C s 72 2.896643 3 C s
352 2.383995 17 H s 155 -2.284801 6 C s
332 2.253484 15 H s 273 -2.242153 10 C py
130 2.220109 5 C s 244 2.212003 9 C py
Vector 256 Occ=0.000000D+00 E= 3.276428D+00
MO Center= 1.5D+00, 5.9D-01, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.760843 10 C s 126 -1.546038 5 C s
213 1.449127 8 C s 39 -1.323249 2 C s
242 -1.234607 9 C s 68 0.953352 3 C s
10 0.915748 1 O s 217 0.916290 8 C s
155 0.874209 6 C s 352 -0.875089 17 H s
Vector 257 Occ=0.000000D+00 E= 3.285829D+00
MO Center= 1.4D+00, 5.3D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.379098 8 C s 184 -5.713045 7 C s
242 -5.618997 9 C s 271 3.769953 10 C s
130 2.893494 5 C s 275 -2.818734 10 C s
342 2.803944 16 H s 214 -2.695988 8 C px
131 2.406975 5 C px 155 2.395566 6 C s
Vector 258 Occ=0.000000D+00 E= 3.297199D+00
MO Center= 1.5D+00, 1.6D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -2.543162 8 C s 184 2.422552 7 C s
39 -1.941215 2 C s 242 1.678084 9 C s
130 -1.667627 5 C s 10 1.519505 1 O s
97 1.251796 4 O s 43 1.237888 2 C s
126 -1.191495 5 C s 70 -1.162518 3 C py
Vector 259 Occ=0.000000D+00 E= 3.317114D+00
MO Center= 7.2D-01, 4.2D-01, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.201578 9 C s 126 -0.886325 5 C s
138 0.878274 5 C dyz 184 0.845587 7 C s
80 0.829585 3 C dyz 225 -0.815994 8 C dyz
246 0.805874 9 C s 130 -0.773151 5 C s
173 0.696180 6 C dyz 312 0.697177 13 H s
Vector 260 Occ=0.000000D+00 E= 3.321587D+00
MO Center= 7.5D-01, 1.1D-01, -4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.775016 9 C s 126 4.716946 5 C s
184 3.009578 7 C s 10 2.710818 1 O s
97 2.616466 4 O s 213 -2.435291 8 C s
215 -2.292298 8 C py 271 -2.288103 10 C s
70 -2.184832 3 C py 157 2.172693 6 C py
Vector 261 Occ=0.000000D+00 E= 3.354273D+00
MO Center= 4.8D-01, 5.9D-02, -2.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.800983 1 O s 39 -1.460258 2 C s
271 1.155759 10 C s 217 1.047780 8 C s
78 0.987491 3 C dxz 213 0.906829 8 C s
14 -0.851836 1 O s 43 0.799478 2 C s
72 -0.775789 3 C s 127 -0.751007 5 C px
Vector 262 Occ=0.000000D+00 E= 3.372428D+00
MO Center= 1.4D+00, 3.4D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.710839 1 O s 130 2.006730 5 C s
188 -1.884681 7 C s 72 1.805436 3 C s
131 1.766208 5 C px 184 1.428108 7 C s
247 1.264637 9 C px 277 -1.220250 10 C py
267 1.193424 10 C s 43 1.182752 2 C s
Vector 263 Occ=0.000000D+00 E= 3.378843D+00
MO Center= 1.4D+00, 4.5D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.372315 10 C s 155 -6.683720 6 C s
128 5.121861 5 C py 43 3.531482 2 C s
157 3.423326 6 C py 273 3.298391 10 C py
186 -3.225385 7 C py 188 3.184762 7 C s
10 3.080675 1 O s 246 -2.973824 9 C s
Vector 264 Occ=0.000000D+00 E= 3.391251D+00
MO Center= 6.9D-01, 8.8D-02, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.330147 10 C s 131 -3.653160 5 C px
130 -3.362818 5 C s 10 -3.133751 1 O s
126 3.148708 5 C s 190 -2.801454 7 C py
188 2.732718 7 C s 217 -2.745309 8 C s
242 -2.726472 9 C s 159 2.490434 6 C s
Vector 265 Occ=0.000000D+00 E= 3.404510D+00
MO Center= 1.4D+00, 3.3D-01, -8.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.714549 8 C s 130 5.045372 5 C s
126 4.781964 5 C s 127 3.892521 5 C px
43 -3.859616 2 C s 218 -3.745956 8 C px
155 -3.387600 6 C s 273 -3.286113 10 C py
157 2.890388 6 C py 213 -2.602128 8 C s
Vector 266 Occ=0.000000D+00 E= 3.415027D+00
MO Center= 1.7D-02, -4.8D-02, 7.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.933256 5 C s 155 2.913472 6 C s
213 -2.528904 8 C s 39 -2.176360 2 C s
217 -2.136154 8 C s 130 -1.861177 5 C s
131 -1.868966 5 C px 128 -1.800192 5 C py
246 1.605150 9 C s 97 -1.534047 4 O s
Vector 267 Occ=0.000000D+00 E= 3.429863D+00
MO Center= -9.8D-02, -8.0D-02, 8.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.437643 5 C s 10 -3.791454 1 O s
213 3.321024 8 C s 242 -3.229609 9 C s
43 -3.144790 2 C s 127 3.074333 5 C px
39 2.827105 2 C s 72 2.817480 3 C s
271 -2.569923 10 C s 161 2.356249 6 C py
Vector 268 Occ=0.000000D+00 E= 3.454514D+00
MO Center= -2.8D-01, -3.9D-01, 8.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.972548 2 C s 43 3.727232 2 C s
217 -3.690942 8 C s 68 -3.144569 3 C s
213 -2.293823 8 C s 276 2.084999 10 C px
70 2.047755 3 C py 130 -1.854945 5 C s
41 1.811155 2 C py 188 1.617730 7 C s
Vector 269 Occ=0.000000D+00 E= 3.466823D+00
MO Center= -2.3D-01, -5.1D-01, 9.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.843252 8 C s 68 5.156795 3 C s
39 -4.737434 2 C s 43 -4.378733 2 C s
130 3.952083 5 C s 155 -3.691966 6 C s
70 -3.191727 3 C py 126 -2.879715 5 C s
128 2.783351 5 C py 276 -2.757856 10 C px
Vector 270 Occ=0.000000D+00 E= 3.493725D+00
MO Center= 1.1D+00, 7.0D-02, -8.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.209614 10 C s 130 7.166475 5 C s
213 -6.058974 8 C s 184 5.263273 7 C s
72 4.781838 3 C s 242 4.773715 9 C s
126 4.399893 5 C s 246 -4.103716 9 C s
257 4.095037 9 C dxy 127 3.863911 5 C px
Vector 271 Occ=0.000000D+00 E= 3.497056D+00
MO Center= 1.3D+00, 1.8D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.172061 7 C s 68 -3.680919 3 C s
155 -3.657072 6 C s 277 2.852236 10 C py
130 -2.628574 5 C s 186 -2.560494 7 C py
246 2.558582 9 C s 213 -2.520450 8 C s
214 2.233525 8 C px 332 2.214669 15 H s
Vector 272 Occ=0.000000D+00 E= 3.531153D+00
MO Center= 7.0D-01, 1.2D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.498399 3 C s 126 -2.961848 5 C s
271 2.431272 10 C s 39 -2.016556 2 C s
213 1.976714 8 C s 184 -1.776722 7 C s
242 -1.710656 9 C s 352 -1.658853 17 H s
332 -1.464326 15 H s 130 1.386632 5 C s
Vector 273 Occ=0.000000D+00 E= 3.540898D+00
MO Center= 8.3D-01, 1.0D-01, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.892284 10 C s 128 4.462680 5 C py
126 -4.353766 5 C s 242 -4.184468 9 C s
184 -3.510828 7 C s 213 3.396808 8 C s
352 -3.280107 17 H s 68 2.917017 3 C s
267 -2.758507 10 C s 10 2.635746 1 O s
Vector 274 Occ=0.000000D+00 E= 3.543163D+00
MO Center= 1.3D+00, 3.6D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.747602 10 C s 126 -2.874620 5 C s
68 2.488589 3 C s 242 -1.959050 9 C s
128 1.880554 5 C py 10 1.821955 1 O s
342 1.667238 16 H s 352 -1.605670 17 H s
64 -1.594688 3 C s 257 -1.545947 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.565579D+00
MO Center= 7.6D-01, -1.7D-01, -4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.400894 6 C s 213 2.197956 8 C s
312 -1.804584 13 H s 38 1.683682 2 C pz
126 -1.667222 5 C s 128 -1.574484 5 C py
68 1.511402 3 C s 302 1.401011 12 H s
57 -1.278679 2 C dyz 184 -1.278638 7 C s
Vector 276 Occ=0.000000D+00 E= 3.580444D+00
MO Center= 5.3D-01, 2.8D-01, 4.5D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.370052 9 C s 271 -4.194974 10 C s
72 -3.291054 3 C s 131 -3.119671 5 C px
213 -2.913647 8 C s 43 -2.808188 2 C s
188 2.702607 7 C s 332 2.643654 15 H s
97 -2.629867 4 O s 130 -2.484720 5 C s
Vector 277 Occ=0.000000D+00 E= 3.591690D+00
MO Center= 4.4D-01, 1.3D-01, 5.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.172724 6 C s 126 -5.301281 5 C s
128 -3.481551 5 C py 170 2.720430 6 C dxy
242 -2.729672 9 C s 332 -2.292932 15 H s
201 2.176498 7 C dyy 362 2.165359 18 H s
157 -2.133197 6 C py 227 -2.094240 8 C dxx
Vector 278 Occ=0.000000D+00 E= 3.601528D+00
MO Center= 4.6D-01, -1.2D-01, 2.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.175995 8 C s 184 -3.087630 7 C s
312 -2.618115 13 H s 39 2.362180 2 C s
242 -2.278437 9 C s 131 2.131580 5 C px
246 -2.102263 9 C s 72 2.041097 3 C s
43 1.960773 2 C s 244 -1.733443 9 C py
Vector 279 Occ=0.000000D+00 E= 3.613932D+00
MO Center= 8.0D-01, 5.8D-02, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.288414 6 C s 128 -6.542095 5 C py
184 -4.724417 7 C s 97 -4.254468 4 O s
70 3.572313 3 C py 271 -3.417164 10 C s
213 2.704221 8 C s 69 -2.620544 3 C px
170 2.365133 6 C dxy 362 2.294281 18 H s
Vector 280 Occ=0.000000D+00 E= 3.626304D+00
MO Center= -4.0D-01, -1.8D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.156224 6 C s 126 4.906479 5 C s
43 -3.722171 2 C s 74 -2.644850 3 C py
128 2.443028 5 C py 39 -2.204405 2 C s
217 2.189152 8 C s 170 -2.015257 6 C dxy
55 -1.916919 2 C dxz 184 1.909488 7 C s
Vector 281 Occ=0.000000D+00 E= 3.637527D+00
MO Center= 1.3D-01, -2.1D-01, 5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.858664 5 C s 43 2.833878 2 C s
213 -2.809984 8 C s 302 2.783219 12 H s
74 2.145094 3 C py 130 -2.010880 5 C s
242 2.014733 9 C s 184 1.944015 7 C s
40 -1.837224 2 C px 217 -1.717423 8 C s
Vector 282 Occ=0.000000D+00 E= 3.665160D+00
MO Center= -8.5D-01, -7.7D-01, 9.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.734864 10 C s 126 -4.471220 5 C s
155 4.370084 6 C s 242 -4.354840 9 C s
39 -3.380356 2 C s 332 -3.195803 15 H s
342 3.145561 16 H s 201 2.689430 7 C dyy
227 -2.647171 8 C dxx 14 2.427283 1 O s
Vector 283 Occ=0.000000D+00 E= 3.695526D+00
MO Center= 1.1D+00, 3.0D-01, -8.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.459276 8 C s 213 -3.245650 8 C s
130 3.146752 5 C s 39 2.854030 2 C s
246 -2.317698 9 C s 68 -2.270832 3 C s
141 1.917027 5 C dxy 169 1.857694 6 C dxx
185 1.844636 7 C px 230 -1.799242 8 C dyy
Vector 284 Occ=0.000000D+00 E= 3.714485D+00
MO Center= 4.1D-01, -3.8D-02, 9.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.185629 8 C s 242 -5.899735 9 C s
155 5.499189 6 C s 126 -4.874654 5 C s
184 -4.863857 7 C s 271 4.421623 10 C s
217 -3.729923 8 C s 157 -2.826715 6 C py
186 2.454037 7 C py 273 2.222025 10 C py
Vector 285 Occ=0.000000D+00 E= 3.722535D+00
MO Center= -2.4D-01, -5.1D-01, 6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.649109 9 C s 43 2.429612 2 C s
217 -2.330695 8 C s 199 2.009006 7 C dxy
246 -1.716707 9 C s 68 -1.685833 3 C s
271 -1.621878 10 C s 272 -1.619658 10 C px
70 -1.599521 3 C py 54 -1.524942 2 C dxy
Vector 286 Occ=0.000000D+00 E= 3.738172D+00
MO Center= 4.0D-01, 1.3D-01, -1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.426234 3 C s 155 -7.045349 6 C s
127 6.626851 5 C px 43 6.011361 2 C s
184 5.682525 7 C s 213 -5.587051 8 C s
217 4.116434 8 C s 242 3.998551 9 C s
271 -3.968396 10 C s 69 3.877224 3 C px
Vector 287 Occ=0.000000D+00 E= 3.745623D+00
MO Center= 1.5D-01, 4.8D-02, 3.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.405378 5 C s 155 -5.762761 6 C s
257 -5.040464 9 C dxy 184 4.793234 7 C s
213 -4.617988 8 C s 43 -4.345947 2 C s
242 3.704017 9 C s 271 -3.370946 10 C s
170 2.966972 6 C dxy 74 -2.876038 3 C py
Vector 288 Occ=0.000000D+00 E= 3.760743D+00
MO Center= 1.0D+00, 2.6D-01, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.727448 5 C s 155 -5.417087 6 C s
242 4.620423 9 C s 213 -4.525300 8 C s
184 4.348589 7 C s 43 -3.927381 2 C s
271 -3.223326 10 C s 257 -3.058130 9 C dxy
74 -2.560886 3 C py 170 2.482382 6 C dxy
Vector 289 Occ=0.000000D+00 E= 3.773145D+00
MO Center= 1.1D+00, 3.1D-02, -9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.023376 9 C s 188 6.983008 7 C s
219 -5.723856 8 C py 126 -5.034484 5 C s
271 4.362957 10 C s 275 -4.331965 10 C s
68 4.180328 3 C s 248 -3.886183 9 C py
128 3.774404 5 C py 217 3.547995 8 C s
Vector 290 Occ=0.000000D+00 E= 3.842563D+00
MO Center= -9.0D-01, -2.6D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.863453 7 C s 242 -11.701078 9 C s
213 11.228708 8 C s 155 11.108864 6 C s
271 10.696573 10 C s 126 -9.386619 5 C s
217 6.310289 8 C s 68 -5.955822 3 C s
257 5.474112 9 C dxy 186 5.210808 7 C py
Vector 291 Occ=0.000000D+00 E= 3.843742D+00
MO Center= -1.2D+00, -2.1D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.789057 8 C s 68 -3.821496 3 C s
72 -3.135565 3 C s 184 -2.788235 7 C s
276 -2.676220 10 C px 246 2.610593 9 C s
275 -2.229188 10 C s 155 2.158330 6 C s
213 2.074458 8 C s 267 -2.007522 10 C s
Vector 292 Occ=0.000000D+00 E= 3.862332D+00
MO Center= -2.9D-01, -1.2D-01, 3.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -14.537365 10 C s 126 13.842929 5 C s
213 -11.555102 8 C s 242 11.235363 9 C s
155 -10.993542 6 C s 184 11.017832 7 C s
127 8.700712 5 C px 273 -6.890080 10 C py
257 -6.130178 9 C dxy 170 5.068864 6 C dxy
Vector 293 Occ=0.000000D+00 E= 3.932408D+00
MO Center= 2.2D-01, -3.8D-01, 3.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.995625 10 C s 126 -4.219421 5 C s
242 -4.062935 9 C s 213 3.013757 8 C s
141 -2.807526 5 C dxy 184 -2.730675 7 C s
83 -2.696372 3 C dxy 267 -2.624050 10 C s
127 -2.533020 5 C px 273 2.362414 10 C py
Vector 294 Occ=0.000000D+00 E= 3.938342D+00
MO Center= 1.7D+00, 9.9D-02, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.536967 10 C s 242 -2.434386 9 C s
126 -2.408412 5 C s 141 -2.111344 5 C dxy
43 1.905784 2 C s 322 -1.805549 14 H s
184 -1.787556 7 C s 267 -1.781667 10 C s
170 -1.670968 6 C dxy 213 1.646590 8 C s
Vector 295 Occ=0.000000D+00 E= 3.955766D+00
MO Center= 6.3D-01, -4.5D-01, -9.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.901794 10 C dxy 228 1.820195 8 C dxy
169 1.803118 6 C dxx 185 1.630140 7 C px
322 -1.527090 14 H s 141 1.509569 5 C dxy
256 1.378359 9 C dxx 181 1.228871 7 C px
188 -1.220308 7 C s 155 1.144004 6 C s
Vector 296 Occ=0.000000D+00 E= 3.972022D+00
MO Center= 1.2D+00, 2.7D-01, -9.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.012003 5 C py 141 2.806824 5 C dxy
272 -2.500893 10 C px 43 -2.442550 2 C s
286 -2.287388 10 C dxy 157 2.227019 6 C py
243 -1.813264 9 C px 246 1.787850 9 C s
201 1.712169 7 C dyy 242 1.601089 9 C s
Vector 297 Occ=0.000000D+00 E= 3.979376D+00
MO Center= 1.5D+00, 5.5D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.652425 5 C s 271 -2.370744 10 C s
141 2.310944 5 C dxy 130 -1.998536 5 C s
242 1.761809 9 C s 201 1.749105 7 C dyy
332 -1.565703 15 H s 188 1.538727 7 C s
288 1.529336 10 C dyy 172 -1.484668 6 C dyy
Vector 298 Occ=0.000000D+00 E= 3.994977D+00
MO Center= 1.8D+00, 5.9D-01, -1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.116890 5 C s 271 -1.685896 10 C s
68 -1.570403 3 C s 130 -1.326293 5 C s
288 1.193847 10 C dyy 352 0.990442 17 H s
267 0.979239 10 C s 362 -0.980520 18 H s
188 0.952605 7 C s 141 0.922857 5 C dxy
Vector 299 Occ=0.000000D+00 E= 4.000017D+00
MO Center= 2.6D-01, -6.4D-01, 1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.574098 10 C s 126 -4.539773 5 C s
288 -3.771446 10 C dyy 362 3.723226 18 H s
267 -3.293483 10 C s 83 -3.152540 3 C dxy
39 -3.081252 2 C s 188 -2.980664 7 C s
130 2.804713 5 C s 68 2.691988 3 C s
Vector 300 Occ=0.000000D+00 E= 4.018365D+00
MO Center= -2.9D-01, -8.2D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.753865 6 C s 128 -2.828509 5 C py
184 -2.303332 7 C s 272 2.218851 10 C px
246 -2.179726 9 C s 362 -2.052741 18 H s
130 1.969004 5 C s 68 1.943057 3 C s
242 -1.936950 9 C s 288 1.765457 10 C dyy
Vector 301 Occ=0.000000D+00 E= 4.020439D+00
MO Center= 1.6D+00, 1.1D+00, -8.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.950415 6 C s 68 0.935546 3 C s
126 -0.872321 5 C s 130 0.829295 5 C s
246 -0.781388 9 C s 72 0.712830 3 C s
128 -0.660515 5 C py 327 -0.646628 14 H pz
330 0.604779 14 H pz 337 0.601184 15 H pz
Vector 302 Occ=0.000000D+00 E= 4.063530D+00
MO Center= -8.9D-02, -6.4D-02, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.508692 6 C s 126 6.235006 5 C s
246 4.523999 9 C s 184 4.434107 7 C s
72 -3.602204 3 C s 130 -3.601266 5 C s
68 -3.526905 3 C s 332 3.278189 15 H s
170 -3.257403 6 C dxy 322 -3.152752 14 H s
Vector 303 Occ=0.000000D+00 E= 4.082728D+00
MO Center= 1.5D-01, -1.7D-01, 1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.026127 2 C s 213 -2.945487 8 C s
209 2.678020 8 C s 342 -2.616660 16 H s
227 2.147483 8 C dxx 199 2.052747 7 C dxy
73 2.009517 3 C px 74 1.963920 3 C py
362 1.972812 18 H s 170 1.937048 6 C dxy
Vector 304 Occ=0.000000D+00 E= 4.091203D+00
MO Center= 1.4D+00, 4.8D-01, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.423449 7 C s 271 -3.373253 10 C s
213 -3.246942 8 C s 257 -2.941999 9 C dxy
170 2.898735 6 C dxy 201 -2.814872 7 C dyy
322 2.822327 14 H s 332 2.820696 15 H s
342 -2.618838 16 H s 180 -2.580052 7 C s
Vector 305 Occ=0.000000D+00 E= 4.119450D+00
MO Center= 8.6D-01, -1.1D-01, -6.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -13.253803 6 C s 126 12.151036 5 C s
213 -11.170189 8 C s 184 10.726074 7 C s
242 8.864303 9 C s 271 -5.343342 10 C s
227 4.965256 8 C dxx 342 -4.776135 16 H s
209 4.384929 8 C s 201 -3.970944 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.143617D+00
MO Center= 1.1D+00, 1.7D-01, 2.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.910071 10 C s 126 -6.793695 5 C s
242 -6.514306 9 C s 288 -4.144831 10 C dyy
362 4.066768 18 H s 352 -3.752271 17 H s
238 3.405324 9 C s 267 -3.324943 10 C s
72 3.173794 3 C s 141 3.147376 5 C dxy
Vector 307 Occ=0.000000D+00 E= 4.149402D+00
MO Center= 5.8D-01, 5.5D-01, -2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.472052 9 C s 213 6.417121 8 C s
140 -5.106080 5 C dxx 322 -3.946121 14 H s
271 3.852621 10 C s 184 -3.307169 7 C s
64 2.936185 3 C s 170 -2.737332 6 C dxy
172 2.594575 6 C dyy 244 -2.591007 9 C py
Vector 308 Occ=0.000000D+00 E= 4.160961D+00
MO Center= 4.7D-01, -9.0D-02, -7.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.307125 7 C s 155 -5.309458 6 C s
213 -4.241012 8 C s 242 3.773956 9 C s
43 -3.298242 2 C s 246 2.723207 9 C s
209 2.697816 8 C s 271 -2.449862 10 C s
39 -2.406082 2 C s 238 -2.311549 9 C s
Vector 309 Occ=0.000000D+00 E= 4.204857D+00
MO Center= -2.2D+00, -8.6D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.027232 5 C s 188 -2.375769 7 C s
68 2.331671 3 C s 72 2.146896 3 C s
184 1.853136 7 C s 213 -1.804029 8 C s
141 1.778410 5 C dxy 140 1.737544 5 C dxx
69 -1.603645 3 C px 41 -1.485514 2 C py
Vector 310 Occ=0.000000D+00 E= 4.208226D+00
MO Center= 1.0D+00, 4.6D-01, -4.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.056186 7 C s 271 -8.776284 10 C s
242 8.473071 9 C s 213 -7.164638 8 C s
217 7.069384 8 C s 155 -7.032524 6 C s
180 -4.610091 7 C s 130 4.142945 5 C s
151 4.057149 6 C s 267 3.982097 10 C s
Vector 311 Occ=0.000000D+00 E= 4.228292D+00
MO Center= -1.1D+00, -5.6D-01, 9.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.720617 8 C s 217 -3.781737 8 C s
242 -2.807060 9 C s 159 2.444818 6 C s
275 2.255167 10 C s 257 1.874646 9 C dxy
43 -1.825640 2 C s 10 1.781022 1 O s
230 -1.783084 8 C dyy 244 -1.766643 9 C py
Vector 312 Occ=0.000000D+00 E= 4.242183D+00
MO Center= 7.8D-01, -1.9D-01, -3.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.571807 5 C s 242 3.312394 9 C s
72 3.202552 3 C s 126 -3.198200 5 C s
246 -2.716256 9 C s 272 -2.703625 10 C px
156 -2.579672 6 C px 185 -2.535265 7 C px
40 -2.407144 2 C px 213 2.318427 8 C s
Vector 313 Occ=0.000000D+00 E= 4.253737D+00
MO Center= 1.6D+00, 3.4D-01, -5.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.145189 8 C py 242 3.936908 9 C s
244 3.423153 9 C py 246 -3.347824 9 C s
185 -2.733243 7 C px 184 -2.645199 7 C s
39 2.301250 2 C s 186 1.989096 7 C py
40 1.859252 2 C px 130 1.833658 5 C s
Vector 314 Occ=0.000000D+00 E= 4.269102D+00
MO Center= -1.1D+00, -1.0D+00, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.192644 8 C s 40 -3.364368 2 C px
39 3.338377 2 C s 69 3.129331 3 C px
72 -2.933819 3 C s 276 -2.665135 10 C px
140 -2.375597 5 C dxx 73 -2.344274 3 C px
246 2.289388 9 C s 161 -2.145949 6 C py
Vector 315 Occ=0.000000D+00 E= 4.347020D+00
MO Center= -1.6D-01, -4.0D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.850330 2 C s 126 -4.563014 5 C s
242 3.726699 9 C s 272 -3.519754 10 C px
128 3.475351 5 C py 141 -3.301828 5 C dxy
243 -3.134541 9 C px 213 -3.045989 8 C s
159 -2.666528 6 C s 185 2.671068 7 C px
Vector 316 Occ=0.000000D+00 E= 4.363972D+00
MO Center= 1.3D+00, 6.1D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.594968 5 C py 215 -4.950051 8 C py
185 4.668974 7 C px 188 -4.595479 7 C s
272 -4.248099 10 C px 244 -3.944183 9 C py
342 3.897458 16 H s 242 -3.748908 9 C s
332 -3.673545 15 H s 157 3.651339 6 C py
Vector 317 Occ=0.000000D+00 E= 4.423643D+00
MO Center= 8.5D-01, -5.1D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.002162 5 C py 272 -6.076738 10 C px
157 4.628040 6 C py 185 4.592112 7 C px
156 4.258577 6 C px 243 -4.267634 9 C px
215 -4.233821 8 C py 242 2.869858 9 C s
141 2.793670 5 C dxy 244 -2.529844 9 C py
Vector 318 Occ=0.000000D+00 E= 4.480606D+00
MO Center= 1.5D+00, 2.3D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.428365 17 H s 362 -6.978120 18 H s
170 6.738642 6 C dxy 288 5.922312 10 C dyy
257 5.524853 9 C dxy 322 4.959771 14 H s
184 4.878018 7 C s 155 -4.468813 6 C s
332 -4.266083 15 H s 259 -3.652480 9 C dyy
Vector 319 Occ=0.000000D+00 E= 4.524070D+00
MO Center= 5.3D-01, 3.8D-01, -1.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.401764 5 C s 213 -5.019325 8 C s
322 -4.903833 14 H s 180 -4.853171 7 C s
151 4.601563 6 C s 122 -4.512835 5 C s
230 4.438272 8 C dyy 143 -4.270865 5 C dyy
209 4.257828 8 C s 68 -4.202207 3 C s
Vector 320 Occ=0.000000D+00 E= 4.588089D+00
MO Center= 5.8D-01, -5.1D-02, -1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.772296 10 C s 126 -7.517477 5 C s
155 7.096806 6 C s 342 5.965387 16 H s
143 5.666393 5 C dyy 242 -5.687679 9 C s
170 -5.126487 6 C dxy 227 -5.022566 8 C dxx
184 -4.767908 7 C s 68 -4.707360 3 C s
Vector 321 Occ=0.000000D+00 E= 4.698073D+00
MO Center= 1.5D+00, 9.2D-01, -9.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.892089 18 H s 184 2.855847 7 C s
246 -2.306580 9 C s 288 -2.072222 10 C dyy
271 -2.039275 10 C s 131 1.925118 5 C px
213 1.643996 8 C s 277 1.526610 10 C py
333 -1.508396 15 H s 332 -1.472250 15 H s
Vector 322 Occ=0.000000D+00 E= 4.706150D+00
MO Center= 1.9D+00, -8.5D-02, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.876978 5 C s 131 2.882069 5 C px
242 2.767873 9 C s 170 2.539513 6 C dxy
322 2.439148 14 H s 188 -2.279830 7 C s
155 -2.241102 6 C s 72 2.169857 3 C s
217 2.026915 8 C s 213 1.985370 8 C s
Vector 323 Occ=0.000000D+00 E= 4.773223D+00
MO Center= -8.2D-03, -4.9D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.887229 2 C s 131 4.040506 5 C px
155 3.380850 6 C s 159 -3.183899 6 C s
246 -3.056919 9 C s 74 2.955240 3 C py
73 2.799935 3 C px 271 2.711420 10 C s
170 -2.511145 6 C dxy 217 2.476532 8 C s
Vector 324 Occ=0.000000D+00 E= 4.962780D+00
MO Center= 1.1D-01, -1.7D-01, 9.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.001978 5 C s 43 -4.329309 2 C s
188 -3.476066 7 C s 217 3.370876 8 C s
72 2.987777 3 C s 131 2.379106 5 C px
123 -2.294978 5 C px 73 -1.977381 3 C px
126 1.973121 5 C s 277 -1.868697 10 C py
Vector 325 Occ=0.000000D+00 E= 5.036811D+00
MO Center= -1.6D+00, -1.7D+00, 1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.479099 5 C s 246 -1.405010 9 C s
38 -1.230915 2 C pz 130 1.207796 5 C s
72 1.201199 3 C s 51 1.036450 2 C dyz
271 -0.997328 10 C s 43 -0.910360 2 C s
312 0.851125 13 H s 161 0.776800 6 C py
Vector 326 Occ=0.000000D+00 E= 5.054019D+00
MO Center= -2.3D+00, 2.6D-01, 2.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.463053 9 C s 96 1.420222 4 O pz
130 1.421537 5 C s 126 -1.403190 5 C s
72 1.210237 3 C s 92 -1.133914 4 O pz
131 1.049059 5 C px 100 -0.998899 4 O pz
271 0.948122 10 C s 39 -0.902132 2 C s
Vector 327 Occ=0.000000D+00 E= 5.095910D+00
MO Center= 1.9D+00, 8.3D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.931503 5 C py 286 -1.821732 10 C dxy
141 1.688655 5 C dxy 182 1.583327 7 C py
211 1.544589 8 C py 124 1.489416 5 C py
180 -1.493866 7 C s 228 -1.460343 8 C dxy
155 -1.441346 6 C s 153 1.358981 6 C py
Vector 328 Occ=0.000000D+00 E= 5.108391D+00
MO Center= 1.5D+00, 8.0D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.837348 9 C dyy 209 -1.801890 8 C s
217 1.763274 8 C s 248 -1.744321 9 C py
68 -1.661033 3 C s 352 -1.618642 17 H s
275 -1.455074 10 C s 257 -1.445929 9 C dxy
218 -1.434896 8 C px 362 1.438391 18 H s
Vector 329 Occ=0.000000D+00 E= 5.119511D+00
MO Center= -2.3D+00, -1.1D+00, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.561457 2 C pz 126 1.343367 5 C s
130 -1.334177 5 C s 271 -1.314929 10 C s
246 1.289379 9 C s 9 -1.247931 1 O pz
217 -1.248137 8 C s 304 1.114771 12 H s
5 0.974594 1 O pz 275 0.966763 10 C s
Vector 330 Occ=0.000000D+00 E= 5.142731D+00
MO Center= 9.5D-01, -5.7D-02, -7.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.208211 2 C s 74 2.453126 3 C py
130 -2.428059 5 C s 332 2.305207 15 H s
201 -2.204152 7 C dyy 277 2.097333 10 C py
151 1.852259 6 C s 188 1.819758 7 C s
172 1.766004 6 C dyy 170 -1.704659 6 C dxy
Vector 331 Occ=0.000000D+00 E= 5.242217D+00
MO Center= 2.0D+00, 5.8D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.097294 8 C dxx 257 -4.843500 9 C dxy
201 4.657213 7 C dyy 342 4.240794 16 H s
170 3.828297 6 C dxy 352 -3.786661 17 H s
332 -3.749790 15 H s 68 3.644536 3 C s
288 -3.320393 10 C dyy 180 3.037694 7 C s
Vector 332 Occ=0.000000D+00 E= 5.301933D+00
MO Center= 1.3D+00, 6.4D-01, -9.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.687949 7 C px 199 -2.470575 7 C dxy
228 2.460297 8 C dxy 124 2.419738 5 C py
211 -2.413135 8 C py 141 2.272579 5 C dxy
152 2.222064 6 C px 268 -2.173303 10 C px
246 2.080761 9 C s 188 -2.045938 7 C s
Vector 333 Occ=0.000000D+00 E= 5.400453D+00
MO Center= -1.5D+00, 3.8D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.036007 2 C s 141 4.531661 5 C dxy
130 -3.265932 5 C s 74 2.897784 3 C py
73 2.522998 3 C px 69 -2.383936 3 C px
83 2.283067 3 C dxy 127 -2.227911 5 C px
288 2.180586 10 C dyy 267 2.044299 10 C s
Vector 334 Occ=0.000000D+00 E= 5.775875D+00
MO Center= -2.7D+00, -1.3D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.445714 2 C s 70 2.500248 3 C py
127 2.011427 5 C px 82 1.856144 3 C dxx
271 -1.701880 10 C s 69 1.586609 3 C px
217 -1.452290 8 C s 43 1.402137 2 C s
36 1.328845 2 C px 7 1.278368 1 O px
Vector 335 Occ=0.000000D+00 E= 5.974584D+00
MO Center= -3.1D+00, -1.4D+00, 1.5D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.199418 8 C s 292 1.697190 11 H s
8 -1.568406 1 O py 72 -1.551641 3 C s
7 1.142992 1 O px 276 -1.089648 10 C px
160 -1.051036 6 C px 275 -1.032005 10 C s
27 -0.999303 1 O dyy 4 0.937637 1 O py
Vector 336 Occ=0.000000D+00 E= 6.270566D+00
MO Center= -1.9D+00, 4.7D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.717259 3 C dxy 143 2.416038 5 C dyy
65 2.333460 3 C px 155 2.253026 6 C s
66 -1.753309 3 C py 95 -1.738304 4 O py
94 1.619136 4 O px 170 -1.613947 6 C dxy
257 1.541758 9 C dxy 64 -1.519119 3 C s
Vector 337 Occ=0.000000D+00 E= 6.811519D+00
MO Center= -2.1D+00, 7.2D-01, 3.1D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.421384 4 O dxz 109 1.314835 4 O dyz
43 -0.793392 2 C s 113 -0.760143 4 O dxz
115 -0.712658 4 O dyz 130 0.707361 5 C s
39 -0.675108 2 C s 72 0.582152 3 C s
86 0.492030 3 C dyz 84 0.438509 3 C dxz
Vector 338 Occ=0.000000D+00 E= 6.922627D+00
MO Center= -2.4D+00, -4.0D-02, 2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.396875 8 C s 83 -1.132974 3 C dxy
39 -0.983922 2 C s 106 -0.950004 4 O dxy
22 -0.853131 1 O dyz 69 -0.754910 3 C px
110 0.743553 4 O dzz 275 -0.685504 10 C s
184 -0.678363 7 C s 155 0.665115 6 C s
Vector 339 Occ=0.000000D+00 E= 6.953212D+00
MO Center= -2.9D+00, -1.1D+00, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.613404 1 O dyz 28 -1.009265 1 O dyz
83 -0.967337 3 C dxy 39 -0.928774 2 C s
141 -0.723625 5 C dxy 217 0.725831 8 C s
126 -0.713015 5 C s 130 0.626068 5 C s
43 -0.617679 2 C s 97 0.584312 4 O s
Vector 340 Occ=0.000000D+00 E= 7.008754D+00
MO Center= -2.5D+00, -1.7D-01, 2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.173996 1 O dxz 109 -1.119026 4 O dyz
107 0.948587 4 O dxz 115 0.800059 4 O dyz
26 -0.784421 1 O dxz 39 0.730771 2 C s
113 -0.685100 4 O dxz 69 0.658303 3 C px
83 0.655777 3 C dxy 43 0.636555 2 C s
Vector 341 Occ=0.000000D+00 E= 7.080698D+00
MO Center= -2.7D+00, -7.2D-01, 1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.424365 1 O dxz 26 -1.043736 1 O dxz
109 0.928250 4 O dyz 55 -0.877466 2 C dxz
107 -0.840949 4 O dxz 127 0.837664 5 C px
246 -0.797131 9 C s 69 0.714503 3 C px
115 -0.705564 4 O dyz 113 0.635896 4 O dxz
Vector 342 Occ=0.000000D+00 E= 7.187098D+00
MO Center= -2.9D+00, -1.2D+00, 1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.385798 1 O s 43 -2.031740 2 C s
217 1.381128 8 C s 19 -1.285830 1 O dxy
12 1.172445 1 O py 292 -1.104452 11 H s
130 1.095389 5 C s 25 1.021665 1 O dxy
74 -1.001635 3 C py 54 0.908465 2 C dxy
Vector 343 Occ=0.000000D+00 E= 7.275434D+00
MO Center= -3.0D+00, -1.4D+00, 1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.316741 1 O s 39 -2.038733 2 C s
130 2.010024 5 C s 70 -1.937295 3 C py
97 1.867876 4 O s 68 1.657009 3 C s
271 1.596684 10 C s 131 1.509014 5 C px
128 1.498563 5 C py 72 1.458501 3 C s
Vector 344 Occ=0.000000D+00 E= 7.316248D+00
MO Center= -2.2D+00, 4.8D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.679143 4 O s 271 3.300088 10 C s
70 -2.729840 3 C py 39 -2.668848 2 C s
85 -2.655702 3 C dyy 98 2.197379 4 O px
128 2.146891 5 C py 35 1.689038 2 C s
10 -1.670287 1 O s 242 -1.676795 9 C s
Vector 345 Occ=0.000000D+00 E= 7.361603D+00
MO Center= -2.2D+00, 3.9D-01, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.364491 4 O s 43 -2.951195 2 C s
82 -2.660793 3 C dxx 141 2.516363 5 C dxy
130 2.137889 5 C s 74 -1.958660 3 C py
99 -1.932142 4 O py 126 -1.941317 5 C s
170 1.844598 6 C dxy 188 -1.478393 7 C s
Vector 346 Occ=0.000000D+00 E= 7.488567D+00
MO Center= -3.1D+00, -1.6D+00, 1.1D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.410941 2 C s 246 -2.138029 9 C s
72 2.096879 3 C s 74 1.971009 3 C py
292 1.865750 11 H s 73 1.780422 3 C px
217 -1.754780 8 C s 276 1.648353 10 C px
11 1.547747 1 O px 131 1.413190 5 C px
Vector 347 Occ=0.000000D+00 E= 8.554205D+00
MO Center= 1.7D+00, 5.6D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.344080 8 C s 151 3.005329 6 C s
180 3.009686 7 C s 238 3.019736 9 C s
267 2.943153 10 C s 122 2.378317 5 C s
213 2.300898 8 C s 126 2.074940 5 C s
155 1.854994 6 C s 184 1.815002 7 C s
Vector 348 Occ=0.000000D+00 E= 8.690227D+00
MO Center= 1.5D+00, 5.1D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.617961 9 C s 151 3.599689 6 C s
180 3.448368 7 C s 267 -3.379317 10 C s
242 -2.754128 9 C s 184 2.669358 7 C s
155 2.424958 6 C s 271 -2.398503 10 C s
168 -1.644175 6 C dzz 166 -1.634877 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.700279D+00
MO Center= 1.3D+00, 4.5D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.496018 5 C s 209 -3.724163 8 C s
126 3.255550 5 C s 213 -3.111246 8 C s
267 2.475960 10 C s 217 -2.223363 8 C s
139 -2.039618 5 C dzz 134 -2.007936 5 C dxx
137 -1.997340 5 C dyy 151 1.975883 6 C s
Vector 350 Occ=0.000000D+00 E= 8.821152D+00
MO Center= -1.7D+00, -1.5D+00, 2.5D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.277760 2 C s 35 5.696873 2 C s
43 3.787462 2 C s 217 3.318577 8 C s
47 -3.153185 2 C dxx 50 -3.151453 2 C dyy
52 -3.163366 2 C dzz 53 -2.991150 2 C dxx
58 -2.973539 2 C dzz 56 -2.903423 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.844335D+00
MO Center= -9.7D-01, -7.0D-02, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.339538 3 C s 64 5.841467 3 C s
76 -2.901811 3 C dxx 79 -2.908914 3 C dyy
81 -2.909297 3 C dzz 85 -2.540066 3 C dyy
82 -2.437968 3 C dxx 87 -2.442531 3 C dzz
72 -1.994646 3 C s 130 -1.778758 5 C s
Vector 352 Occ=0.000000D+00 E= 8.942712D+00
MO Center= 1.6D+00, 4.2D-01, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.408385 9 C s 155 5.574531 6 C s
246 -5.518591 9 C s 217 3.821502 8 C s
271 -3.599156 10 C s 213 -3.282744 8 C s
238 3.231322 9 C s 275 -3.151461 10 C s
151 3.004418 6 C s 184 -2.823667 7 C s
Vector 353 Occ=0.000000D+00 E= 8.947751D+00
MO Center= 1.4D+00, 5.6D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.710607 8 C s 130 6.367241 5 C s
188 -5.885715 7 C s 184 5.496597 7 C s
213 -5.374462 8 C s 126 -5.128517 5 C s
271 4.491061 10 C s 159 -4.432075 6 C s
68 3.888617 3 C s 275 -3.595112 10 C s
Vector 354 Occ=0.000000D+00 E= 9.057071D+00
MO Center= 1.3D+00, 5.1D-01, -9.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.240723 5 C s 155 -6.987648 6 C s
271 -6.488214 10 C s 184 6.337437 7 C s
242 6.038892 9 C s 213 -5.656089 8 C s
68 -2.478351 3 C s 217 2.449453 8 C s
151 -2.429868 6 C s 122 2.314474 5 C s
Vector 355 Occ=0.000000D+00 E= 1.778046D+01
MO Center= -2.9D+00, -1.2D+00, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.908102 1 O s 10 5.718001 1 O s
93 -3.334944 4 O s 97 -3.332046 4 O s
43 3.309184 2 C s 14 -3.047478 1 O s
18 -2.975248 1 O dxx 21 -2.967713 1 O dyy
23 -2.979619 1 O dzz 24 -2.470536 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.783925D+01
MO Center= -2.3D+00, 2.8D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.815913 4 O s 93 6.750717 4 O s
43 3.985772 2 C s 6 3.436883 1 O s
105 -2.983283 4 O dxx 108 -2.980356 4 O dyy
110 -2.974108 4 O dzz 10 2.804900 1 O s
116 -2.580318 4 O dzz 111 -2.527543 4 O dxx
Vector 357 Occ=0.000000D+00 E= 3.452923D+01
MO Center= 1.5D+00, 5.1D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.767966 7 C s 242 2.754366 9 C s
180 2.719400 7 C s 209 2.697469 8 C s
238 2.701921 9 C s 151 2.663413 6 C s
267 2.423710 10 C s 39 2.363195 2 C s
155 2.245014 6 C s 176 -2.078838 7 C s
Vector 358 Occ=0.000000D+00 E= 3.558650D+01
MO Center= -8.4D-02, -4.9D-01, 6.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.790560 2 C s 217 5.866733 8 C s
213 -4.969383 8 C s 68 4.511503 3 C s
43 3.993905 2 C s 159 -3.957764 6 C s
35 3.907302 2 C s 209 -3.220244 8 C s
131 3.164453 5 C px 31 -3.070780 2 C s
Vector 359 Occ=0.000000D+00 E= 3.571858D+01
MO Center= 3.8D-02, -9.8D-02, 4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.917550 2 C s 68 -5.074485 3 C s
155 -4.034805 6 C s 213 2.674810 8 C s
267 2.670803 10 C s 151 -2.454571 6 C s
31 -2.417003 2 C s 35 2.380457 2 C s
217 -2.311014 8 C s 64 -2.129053 3 C s
Vector 360 Occ=0.000000D+00 E= 3.581550D+01
MO Center= 2.1D+00, 4.2D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.000846 9 C s 184 -5.717959 7 C s
246 -4.252405 9 C s 238 3.990542 9 C s
155 3.582407 6 C s 180 -3.362591 7 C s
234 -3.362292 9 C s 176 2.771677 7 C s
256 -2.736250 9 C dxx 248 -2.578262 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593193D+01
MO Center= 8.4D-01, -5.4D-02, -5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.976142 8 C s 271 5.935010 10 C s
188 -5.572058 7 C s 43 -5.288583 2 C s
130 5.053936 5 C s 184 4.628846 7 C s
39 -4.250980 2 C s 213 -3.935720 8 C s
267 3.452667 10 C s 263 -2.954567 10 C s
Vector 362 Occ=0.000000D+00 E= 3.602317D+01
MO Center= 2.4D-01, 4.9D-01, 2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.662550 8 C s 130 6.598423 5 C s
246 -4.923782 9 C s 213 -4.670986 8 C s
126 -4.454696 5 C s 159 -4.251772 6 C s
275 -4.076703 10 C s 72 3.892760 3 C s
64 -3.788301 3 C s 242 3.592087 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621038D+01
MO Center= 4.3D-01, 2.1D-01, -1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.601159 5 C s 217 -4.949563 8 C s
122 4.064048 5 C s 68 -3.963100 3 C s
118 -2.985318 5 C s 151 2.708548 6 C s
267 2.717747 10 C s 143 -2.676699 5 C dyy
130 -2.107371 5 C s 85 2.063312 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.667411D+01
MO Center= 1.1D+00, 3.8D-01, -8.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.347239 5 C s 155 -5.132276 6 C s
271 -4.628717 10 C s 68 -4.015871 3 C s
184 3.843633 7 C s 242 3.689854 9 C s
267 -3.640398 10 C s 180 3.472589 7 C s
151 -3.254849 6 C s 238 3.237603 9 C s
Vector 365 Occ=0.000000D+00 E= 6.741428D+01
MO Center= -2.9D+00, -1.2D+00, 1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.766289 1 O s 6 4.809541 1 O s
2 -3.938646 1 O s 43 3.690060 2 C s
14 -3.361851 1 O s 97 -3.267495 4 O s
1 2.454238 1 O s 130 -2.382978 5 C s
24 -2.292279 1 O dxx 27 -2.262779 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.758404D+01
MO Center= -2.3D+00, 3.1D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.007310 4 O s 93 4.656196 4 O s
43 4.452189 2 C s 89 -3.952706 4 O s
10 2.722924 1 O s 88 2.457041 4 O s
116 -2.397799 4 O dzz 111 -2.363899 4 O dxx
114 -2.348612 4 O dyy 6 2.327407 1 O s
center of mass
--------------
x = -0.07880859 y = 0.00009772 z = 0.04140642
moments of inertia (a.u.)
------------------
744.999296813719 -581.107197323406 179.880902827936
-581.107197323406 2042.898909596480 27.119098819752
179.880902827936 27.119098819752 2736.974890633876
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.621255 1.661041 1.661041 -1.700827
1 0 1 0 0.007967 0.828824 0.828824 -1.649680
1 0 0 1 0.014266 -1.495290 -1.495290 3.004847
2 2 0 0 -46.513636 -569.417924 -569.417924 1092.322212
2 1 1 0 -1.694940 -157.494315 -157.494315 313.293691
2 1 0 1 -1.001243 49.255029 49.255029 -99.511300
2 0 2 0 -42.120006 -226.775825 -226.775825 411.431644
2 0 1 1 -0.403053 7.713429 7.713429 -15.829911
2 0 0 2 -45.248686 -31.004186 -31.004186 16.759686
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.903602 -3.149271 0.201945 0.001147 -0.002254 0.000041
2 C -3.273886 -2.982935 0.487916 0.001726 0.001850 -0.005259
3 C -2.394341 -0.258797 0.329760 -0.002536 -0.003938 -0.002784
4 O -3.958812 1.416687 0.580745 0.000953 0.003279 0.002549
5 C 0.335061 0.325841 0.021590 0.001592 0.001091 -0.000658
6 C 1.080288 2.856919 0.047097 -0.002035 -0.002046 0.000709
7 C 3.600322 3.498437 -0.223565 -0.001623 0.000594 -0.000023
8 C 5.414800 1.615376 -0.500882 -0.000884 0.000105 -0.000044
9 C 4.698088 -0.910941 -0.507124 -0.000208 -0.001678 0.000357
10 C 2.167954 -1.553753 -0.260105 -0.001792 0.001285 -0.000308
11 H -6.527690 -1.451415 0.524482 0.000621 0.002366 0.001473
12 H -2.324282 -4.186944 -0.882491 0.001978 -0.000220 0.003129
13 H -2.716609 -3.675084 2.371459 -0.002017 -0.000179 0.000919
14 H -0.326614 4.309324 0.274044 0.002936 -0.000346 -0.000334
15 H 4.164784 5.457738 -0.211122 -0.000049 -0.001602 0.000024
16 H 7.381904 2.118594 -0.709488 -0.001045 -0.000118 0.000013
17 H 6.106114 -2.370972 -0.710052 -0.000887 0.001348 0.000338
18 H 1.671168 -3.531133 -0.281629 0.002123 0.000464 -0.000140
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 63.46 |
----------------------------------------
| WALL | 0.04 | 63.73 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -460.26303918 -1.1D-03 0.00263 0.00101 0.05432 0.18570 3356.7
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 1.40255 -0.00193
2 Stretch 1 11 0.97234 0.00223
3 Stretch 2 3 1.51714 -0.00252
4 Stretch 2 12 1.08828 -0.00104
5 Stretch 2 13 1.10208 0.00035
6 Stretch 3 4 1.22030 0.00201
7 Stretch 3 5 1.48607 -0.00200
8 Stretch 5 6 1.39630 -0.00256
9 Stretch 5 10 1.39724 -0.00120
10 Stretch 6 7 1.38351 -0.00263
11 Stretch 6 14 1.07676 -0.00231
12 Stretch 7 8 1.39156 -0.00170
13 Stretch 7 15 1.07901 -0.00155
14 Stretch 8 9 1.38963 -0.00146
15 Stretch 8 16 1.08012 -0.00104
16 Stretch 9 10 1.38760 -0.00229
17 Stretch 9 17 1.07872 -0.00161
18 Stretch 10 18 1.07896 -0.00097
19 Bend 1 2 3 110.98139 -0.00087
20 Bend 1 2 12 110.45648 0.00129
21 Bend 1 2 13 110.01184 -0.00079
22 Bend 2 1 11 105.07381 -0.00152
23 Bend 2 3 4 118.43955 0.00204
24 Bend 2 3 5 120.13468 -0.00088
25 Bend 3 2 12 112.20157 0.00024
26 Bend 3 2 13 106.47436 0.00052
27 Bend 3 5 6 118.23798 -0.00067
28 Bend 3 5 10 122.56021 0.00033
29 Bend 4 3 5 121.33591 -0.00119
30 Bend 5 6 7 120.43768 0.00016
31 Bend 5 6 14 119.37292 0.00093
32 Bend 5 10 9 120.35446 -0.00026
33 Bend 5 10 18 121.49050 0.00118
34 Bend 6 5 10 119.19736 0.00034
35 Bend 6 7 8 120.01938 0.00010
36 Bend 6 7 15 120.13101 0.00016
37 Bend 7 6 14 120.18914 -0.00108
38 Bend 7 8 9 120.05462 0.00010
39 Bend 7 8 16 119.94787 -0.00013
40 Bend 8 7 15 119.84895 -0.00026
41 Bend 8 9 10 119.93118 -0.00044
42 Bend 8 9 17 120.05031 0.00006
43 Bend 9 8 16 119.99748 0.00003
44 Bend 9 10 18 118.15409 -0.00092
45 Bend 10 9 17 120.01819 0.00038
46 Bend 12 2 13 106.53107 -0.00044
47 Torsion 1 2 3 4 16.72196 0.00003
48 Torsion 1 2 3 5 -166.67854 -0.00055
49 Torsion 2 3 5 6 -175.96210 0.00035
50 Torsion 2 3 5 10 3.26410 0.00027
51 Torsion 3 2 1 11 -18.04430 0.00007
52 Torsion 3 5 6 7 179.76901 0.00001
53 Torsion 3 5 6 14 -0.41621 -0.00004
54 Torsion 3 5 10 9 -179.11209 0.00011
55 Torsion 3 5 10 18 0.52541 0.00000
56 Torsion 4 3 2 12 140.83311 0.00125
57 Torsion 4 3 2 13 -102.98835 0.00116
58 Torsion 4 3 5 6 0.53700 -0.00015
59 Torsion 4 3 5 10 179.76320 -0.00022
60 Torsion 5 3 2 12 -42.56739 0.00066
61 Torsion 5 3 2 13 73.61115 0.00057
62 Torsion 5 6 7 8 -0.58099 -0.00009
63 Torsion 5 6 7 15 179.71709 -0.00003
64 Torsion 5 10 9 8 -0.66233 -0.00011
65 Torsion 5 10 9 17 179.54292 -0.00008
66 Torsion 6 5 10 9 0.10698 0.00002
67 Torsion 6 5 10 18 179.74448 -0.00008
68 Torsion 6 7 8 9 0.02060 -0.00001
69 Torsion 6 7 8 16 -179.91698 0.00003
70 Torsion 7 6 5 10 0.51610 0.00008
71 Torsion 7 8 9 10 0.59944 0.00011
72 Torsion 7 8 9 17 -179.60588 0.00008
73 Torsion 8 7 6 14 179.60574 -0.00004
74 Torsion 8 9 10 18 179.68826 -0.00002
75 Torsion 9 8 7 15 179.72336 -0.00006
76 Torsion 10 5 6 14 -179.66911 0.00003
77 Torsion 10 9 8 16 -179.46301 0.00007
78 Torsion 11 1 2 12 -143.14306 -0.00056
79 Torsion 11 1 2 13 99.53075 -0.00031
80 Torsion 14 6 7 15 -0.09618 0.00002
81 Torsion 15 7 8 16 -0.21422 -0.00003
82 Torsion 16 8 9 17 0.33167 0.00004
83 Torsion 17 9 10 18 -0.10648 0.00001
Restricting large step in mode 1 eval= 8.5D-04 step=-7.9D-01 new=-3.0D-01
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72603E-07
Largest S eigenvalue : 5.73419E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.73D-07 2.09D-06 2.88D-06 5.73D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 3361.0
Time prior to 1st pass: 3361.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2625616470 -9.45D+02 4.17D-04 6.08D-03 3395.0
d= 0,ls=0.0,diis 2 -460.2635077400 -9.46D-04 5.50D-05 1.35D-04 3428.2
d= 0,ls=0.0,diis 3 -460.2635039044 3.84D-06 2.69D-05 2.09D-04 3462.3
d= 0,ls=0.0,diis 4 -460.2635223057 -1.84D-05 6.98D-06 8.29D-06 3497.5
d= 0,ls=0.0,diis 5 -460.2635230189 -7.13D-07 2.36D-06 1.35D-06 3532.4
Total DFT energy = -460.263523018921
One electron energy = -1584.129910130839
Coulomb energy = 703.154996979839
Exchange-Corr. energy = -63.645125814431
Nuclear repulsion energy = 484.356515946510
Numeric. integr. density = 71.999956274755
Total iterative time = 171.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913845D+01
MO Center= -2.1D+00, 7.4D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552678 4 O s 89 0.463317 4 O s
97 0.042875 4 O s
Vector 2 Occ=2.000000D+00 E=-1.913007D+01
MO Center= -3.1D+00, -1.7D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552709 1 O s 2 0.463303 1 O s
10 0.035271 1 O s 43 0.029806 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028152D+01
MO Center= -1.3D+00, -1.4D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565237 3 C s 60 0.452945 3 C s
68 0.060650 3 C s 64 0.034519 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023694D+01
MO Center= -1.7D+00, -1.6D+00, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565291 2 C s 31 0.452923 2 C s
39 0.074017 2 C s 43 0.046240 2 C s
35 0.030307 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020894D+01
MO Center= 2.1D-01, 1.5D-01, 9.6D-03, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.556858 5 C s 118 0.445873 5 C s
262 0.095077 10 C s 263 0.076177 10 C s
126 0.050862 5 C s 130 -0.038915 5 C s
217 -0.038701 8 C s 122 0.036402 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020724D+01
MO Center= 1.1D+00, -7.9D-01, -1.3D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.556487 10 C s 263 0.445706 10 C s
117 -0.095126 5 C s 118 -0.076155 5 C s
267 0.040347 10 C s 271 0.039227 10 C s
217 0.028787 8 C s 188 -0.028079 7 C s
233 0.026468 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020426D+01
MO Center= 2.9D+00, 8.5D-01, -2.6D-01, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562080 8 C s 205 0.450344 8 C s
213 0.052715 8 C s 217 -0.050889 8 C s
233 0.049534 9 C s 234 0.039787 9 C s
209 0.037550 8 C s 130 -0.034841 5 C s
175 0.031368 7 C s 176 0.025232 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020093D+01
MO Center= 2.5D+00, -4.7D-01, -2.6D-01, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562166 9 C s 234 0.450381 9 C s
242 0.050916 9 C s 204 -0.049166 8 C s
205 -0.039306 8 C s 238 0.037076 9 C s
217 0.033240 8 C s 262 -0.026504 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020006D+01
MO Center= 6.9D-01, 1.5D+00, 9.6D-03, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.539270 6 C s 147 0.431995 6 C s
175 0.167172 7 C s 176 0.134042 7 C s
155 0.041250 6 C s 151 0.038586 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019899D+01
MO Center= 1.8D+00, 1.8D+00, -1.1D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.538830 7 C s 176 0.431657 7 C s
146 -0.167795 6 C s 147 -0.134289 6 C s
184 0.050425 7 C s 180 0.036041 7 C s
217 0.036012 8 C s 188 -0.032197 7 C s
204 -0.030233 8 C s
Vector 11 Occ=2.000000D+00 E=-1.073763D+00
MO Center= -2.0D+00, 1.3D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.427360 4 O s 97 0.303015 4 O s
64 0.206225 3 C s 6 0.187037 1 O s
89 -0.147383 4 O s 10 0.116406 1 O s
35 0.099971 2 C s 88 -0.095686 4 O s
68 0.091383 3 C s 60 -0.090805 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024308D+00
MO Center= -2.7D+00, -1.2D+00, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.473713 1 O s 10 0.308939 1 O s
93 -0.211481 4 O s 2 -0.159483 1 O s
97 -0.150582 4 O s 35 0.126929 2 C s
1 -0.103394 1 O s 291 0.080353 11 H s
89 0.072123 4 O s 36 -0.067536 2 C px
Vector 13 Occ=2.000000D+00 E=-8.864659D-01
MO Center= 1.4D+00, 4.4D-01, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220531 5 C s 267 0.220546 10 C s
151 0.206023 6 C s 209 0.200345 8 C s
238 0.198186 9 C s 180 0.192177 7 C s
126 0.084399 5 C s 118 -0.083828 5 C s
263 -0.080106 10 C s 147 -0.075040 6 C s
Vector 14 Occ=2.000000D+00 E=-7.934891D-01
MO Center= 9.0D-01, 2.6D-01, -5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.261305 5 C s 209 -0.251260 8 C s
180 -0.186152 7 C s 64 0.163330 3 C s
267 0.135645 10 C s 238 -0.124430 9 C s
35 0.113967 2 C s 93 -0.113815 4 O s
97 -0.106029 4 O s 118 -0.097886 5 C s
Vector 15 Occ=2.000000D+00 E=-7.750342D-01
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278507 6 C s 238 -0.271693 9 C s
267 -0.224837 10 C s 180 0.218882 7 C s
242 -0.103773 9 C s 147 -0.102978 6 C s
234 0.101219 9 C s 155 0.096245 6 C s
263 0.083071 10 C s 176 -0.081513 7 C s
Vector 16 Occ=2.000000D+00 E=-7.291861D-01
MO Center= -8.5D-01, -7.8D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343859 2 C s 64 0.177918 3 C s
6 -0.155920 1 O s 209 0.150738 8 C s
31 -0.120028 2 C s 267 -0.116643 10 C s
10 -0.109325 1 O s 66 -0.102303 3 C py
39 0.098900 2 C s 93 -0.095428 4 O s
Vector 17 Occ=2.000000D+00 E=-6.492702D-01
MO Center= 7.6D-01, 1.6D-01, -4.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.227260 8 C s 122 0.184274 5 C s
267 -0.172208 10 C s 35 -0.150214 2 C s
64 0.150014 3 C s 180 -0.137705 7 C s
43 0.107133 2 C s 65 0.103143 3 C px
151 -0.094304 6 C s 123 -0.091259 5 C px
Vector 18 Occ=2.000000D+00 E=-6.303459D-01
MO Center= 1.3D+00, 3.8D-01, -9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225909 9 C s 151 0.220841 6 C s
180 -0.181810 7 C s 267 -0.180266 10 C s
124 0.133218 5 C py 211 -0.127323 8 C py
120 0.094411 5 C py 207 -0.091313 8 C py
35 0.090726 2 C s 268 0.090727 10 C px
Vector 19 Occ=2.000000D+00 E=-5.788819D-01
MO Center= -4.9D-02, -1.5D-01, 2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.233538 3 C s 93 -0.137579 4 O s
123 -0.125785 5 C px 97 -0.124824 4 O s
217 0.121178 8 C s 37 0.107180 2 C py
122 -0.106439 5 C s 238 0.103411 9 C s
153 0.102755 6 C py 7 -0.101685 1 O px
Vector 20 Occ=2.000000D+00 E=-5.507380D-01
MO Center= -2.3D-01, -2.0D-01, 2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214285 2 C s 37 -0.137353 2 C py
74 0.133952 3 C py 8 -0.121810 1 O py
73 0.110202 3 C px 66 0.108198 3 C py
65 0.097837 3 C px 269 -0.097916 10 C py
362 0.095744 18 H s 33 -0.092362 2 C py
Vector 21 Occ=2.000000D+00 E=-5.140953D-01
MO Center= -2.1D-02, 1.2D-01, 4.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.136893 3 C s 94 0.135433 4 O px
97 -0.134893 4 O s 210 -0.130030 8 C px
151 -0.117695 6 C s 180 0.114573 7 C s
93 -0.108428 4 O s 342 -0.107407 16 H s
8 -0.106005 1 O py 66 0.103726 3 C py
Vector 22 Occ=2.000000D+00 E=-4.859877D-01
MO Center= -8.7D-01, -7.5D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.208473 2 C pz 34 0.146401 2 C pz
312 0.141988 13 H s 67 0.124828 3 C pz
42 0.117368 2 C pz 9 0.112841 1 O pz
302 -0.112860 12 H s 311 0.103347 13 H s
13 0.092344 1 O pz 211 0.091878 8 C py
Vector 23 Occ=2.000000D+00 E=-4.846769D-01
MO Center= -4.9D-01, -9.2D-02, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.240366 2 C s 130 -0.181673 5 C s
97 0.160104 4 O s 95 0.152887 4 O py
65 0.151420 3 C px 93 0.134229 4 O s
74 0.127807 3 C py 72 -0.125357 3 C s
7 -0.121798 1 O px 91 0.108516 4 O py
Vector 24 Occ=2.000000D+00 E=-4.742369D-01
MO Center= 1.8D-01, -2.6D-01, -6.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.137618 1 O px 182 0.131966 7 C py
36 -0.125030 2 C px 302 -0.114215 12 H s
268 -0.110649 10 C px 72 0.107485 3 C s
130 0.105381 5 C s 210 0.105767 8 C px
124 -0.104063 5 C py 269 0.103549 10 C py
Vector 25 Occ=2.000000D+00 E=-4.640355D-01
MO Center= 8.4D-01, 3.5D-01, -6.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.156896 9 C py 153 0.149626 6 C py
122 -0.125928 5 C s 211 -0.116451 8 C py
94 0.115141 4 O px 181 -0.112702 7 C px
236 0.110837 9 C py 124 -0.107955 5 C py
149 0.104707 6 C py 97 -0.095246 4 O s
Vector 26 Occ=2.000000D+00 E=-4.488143D-01
MO Center= 1.3D+00, 4.9D-01, -9.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.158208 9 C px 152 0.153198 6 C px
322 -0.132070 14 H s 269 -0.127439 10 C py
352 0.127906 17 H s 182 -0.125651 7 C py
153 -0.120345 6 C py 235 0.110812 9 C px
148 0.106952 6 C px 240 -0.106868 9 C py
Vector 27 Occ=2.000000D+00 E=-4.324607D-01
MO Center= -1.2D+00, -2.8D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.170471 1 O px 94 -0.158945 4 O px
97 0.148322 4 O s 95 0.147071 4 O py
11 0.130016 1 O px 36 -0.129835 2 C px
66 -0.121402 3 C py 3 0.115839 1 O px
37 0.116127 2 C py 65 0.112873 3 C px
Vector 28 Occ=2.000000D+00 E=-4.108431D-01
MO Center= -3.5D-01, -2.9D-02, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.176509 4 O pz 125 0.151436 5 C pz
100 0.150515 4 O pz 67 0.137881 3 C pz
92 0.120313 4 O pz 38 -0.116781 2 C pz
154 0.113656 6 C pz 270 0.110191 10 C pz
9 -0.105686 1 O pz 312 -0.097822 13 H s
Vector 29 Occ=2.000000D+00 E=-3.878971D-01
MO Center= 1.3D+00, 3.5D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.148013 8 C px 181 -0.133321 7 C px
239 -0.132368 9 C px 342 0.130920 16 H s
152 0.129701 6 C px 268 0.125457 10 C px
341 0.113074 16 H s 8 -0.104864 1 O py
206 0.104081 8 C px 240 -0.099067 9 C py
Vector 30 Occ=2.000000D+00 E=-3.803138D-01
MO Center= 1.2D-01, 3.9D-01, 3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.237081 4 O pz 100 0.202839 4 O pz
92 0.161506 4 O pz 67 0.137491 3 C pz
241 -0.131436 9 C pz 212 -0.127806 8 C pz
183 -0.123502 7 C pz 270 -0.101114 10 C pz
63 0.093365 3 C pz 245 -0.088301 9 C pz
Vector 31 Occ=2.000000D+00 E=-3.717367D-01
MO Center= 8.9D-01, 3.9D-01, -7.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136107 8 C py 124 0.126913 5 C py
322 -0.124155 14 H s 182 0.121196 7 C py
153 -0.118385 6 C py 240 0.114954 9 C py
269 -0.108148 10 C py 352 -0.107236 17 H s
8 0.106238 1 O py 43 -0.106526 2 C s
Vector 32 Occ=2.000000D+00 E=-3.566739D-01
MO Center= -1.8D+00, -8.5D-01, 9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.262448 1 O py 12 0.209722 1 O py
4 0.183253 1 O py 10 -0.182852 1 O s
94 0.136745 4 O px 6 -0.132725 1 O s
7 0.127893 1 O px 66 0.125068 3 C py
98 0.119242 4 O px 72 -0.117812 3 C s
Vector 33 Occ=2.000000D+00 E=-2.946885D-01
MO Center= -1.7D+00, -7.3D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.295018 1 O pz 13 0.270630 1 O pz
5 0.203037 1 O pz 95 -0.132223 4 O py
99 -0.131122 4 O py 94 -0.113677 4 O px
98 -0.110264 4 O px 303 0.109854 12 H s
313 -0.109570 13 H s 302 0.106968 12 H s
Vector 34 Occ=2.000000D+00 E=-2.840718D-01
MO Center= -8.2D-02, 4.1D-01, 7.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.181913 4 O px 95 0.180093 4 O py
98 0.176797 4 O px 99 0.175534 4 O py
183 0.150660 7 C pz 125 -0.145552 5 C pz
270 -0.144981 10 C pz 212 0.134047 8 C pz
90 0.126332 4 O px 91 0.126204 4 O py
Vector 35 Occ=2.000000D+00 E=-2.808341D-01
MO Center= 1.3D+00, 4.9D-01, -9.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.223213 6 C pz 241 -0.223254 9 C pz
245 -0.186472 9 C pz 158 0.181459 6 C pz
150 0.146613 6 C pz 237 -0.146947 9 C pz
183 0.133093 7 C pz 270 -0.132102 10 C pz
187 0.110820 7 C pz 43 -0.108097 2 C s
Vector 36 Occ=2.000000D+00 E=-2.756459D-01
MO Center= -1.2D+00, -4.8D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.256361 1 O pz 13 0.240740 1 O pz
5 0.176645 1 O pz 130 -0.176372 5 C s
43 0.145860 2 C s 95 0.138912 4 O py
72 -0.136350 3 C s 99 0.132013 4 O py
94 0.124529 4 O px 98 0.123174 4 O px
Vector 37 Occ=0.000000D+00 E=-8.286263D-02
MO Center= 8.6D-02, 2.7D-01, 4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.295041 3 C pz 133 0.285486 5 C pz
67 0.235421 3 C pz 216 0.234476 8 C pz
100 -0.222886 4 O pz 162 -0.214200 6 C pz
96 -0.200872 4 O pz 220 0.190838 8 C pz
278 -0.188798 10 C pz 212 0.178392 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.654546D-02
MO Center= 1.5D+00, 4.9D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.482305 10 C pz 249 0.448139 9 C pz
191 -0.402152 7 C pz 162 0.344765 6 C pz
274 -0.313637 10 C pz 245 0.307430 9 C pz
187 -0.305552 7 C pz 158 0.298717 6 C pz
43 -0.234734 2 C s 183 -0.207949 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.621448D-02
MO Center= 2.3D+00, -5.9D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.686113 2 C s 131 4.476788 5 C px
217 3.870971 8 C s 130 3.300988 5 C s
159 -2.311497 6 C s 246 -2.177254 9 C s
72 2.074018 3 C s 354 -1.968986 17 H s
247 1.389291 9 C px 74 1.358844 3 C py
Vector 40 Occ=0.000000D+00 E=-7.887825D-04
MO Center= 1.6D+00, 1.1D-01, 3.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.947773 2 C s 188 -2.391813 7 C s
344 2.269453 16 H s 218 -1.874470 8 C px
334 1.829723 15 H s 364 -1.625787 18 H s
277 -1.594429 10 C py 159 -1.401458 6 C s
131 1.249053 5 C px 314 -1.240572 13 H s
Vector 41 Occ=0.000000D+00 E= 4.980482D-03
MO Center= 8.2D-01, 4.6D-01, 5.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.074802 9 C s 217 -2.564696 8 C s
334 2.332852 15 H s 354 -2.229960 17 H s
324 1.968856 14 H s 275 1.942669 10 C s
130 -1.776084 5 C s 190 -1.776167 7 C py
219 1.670879 8 C py 247 1.550917 9 C px
Vector 42 Occ=0.000000D+00 E= 1.197085D-02
MO Center= 9.4D-01, 3.6D-01, -6.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.001176 5 C s 344 1.742978 16 H s
218 -1.562612 8 C px 217 1.552429 8 C s
246 -1.557391 9 C s 334 -1.385223 15 H s
131 1.362152 5 C px 190 1.292683 7 C py
324 -1.213076 14 H s 72 1.083042 3 C s
Vector 43 Occ=0.000000D+00 E= 2.130195D-02
MO Center= -7.0D-01, -2.0D-01, -2.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.856880 18 H s 277 3.026937 10 C py
130 -2.784753 5 C s 334 2.757787 15 H s
246 2.738542 9 C s 72 -2.644242 3 C s
344 -2.411185 16 H s 131 -2.269776 5 C px
73 -2.238082 3 C px 190 -1.994927 7 C py
Vector 44 Occ=0.000000D+00 E= 2.485525D-02
MO Center= 1.8D-01, -1.1D+00, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.313755 2 C s 314 -3.695369 13 H s
304 3.026209 12 H s 130 -2.665222 5 C s
218 2.212421 8 C px 344 -2.209290 16 H s
46 2.171528 2 C pz 217 -1.699762 8 C s
75 -1.525001 3 C pz 354 1.335524 17 H s
Vector 45 Occ=0.000000D+00 E= 2.775376D-02
MO Center= 1.4D+00, 1.1D-02, -2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.007975 5 C s 246 -4.641083 9 C s
354 -4.527609 17 H s 324 -4.183604 14 H s
161 4.157604 6 C py 248 -4.007292 9 C py
131 3.751915 5 C px 344 3.679224 16 H s
218 -3.443448 8 C px 217 3.159003 8 C s
Vector 46 Occ=0.000000D+00 E= 4.040661D-02
MO Center= 3.6D-02, -3.4D-02, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.631590 9 C s 130 -9.188451 5 C s
72 -8.353782 3 C s 131 -7.924966 5 C px
161 -5.616866 6 C py 159 4.462801 6 C s
188 4.274535 7 C s 275 3.680957 10 C s
43 -3.337041 2 C s 73 -3.057433 3 C px
Vector 47 Occ=0.000000D+00 E= 5.191726D-02
MO Center= 9.2D-01, 1.4D+00, -1.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.229469 5 C s 217 12.071222 8 C s
188 -8.418430 7 C s 190 6.892167 7 C py
159 -6.496833 6 C s 334 -6.184513 15 H s
43 -5.266951 2 C s 131 5.150403 5 C px
275 -4.971019 10 C s 218 -4.931704 8 C px
Vector 48 Occ=0.000000D+00 E= 5.893532D-02
MO Center= 1.5D+00, 3.6D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.377664 5 C s 43 2.228055 2 C s
188 2.079464 7 C s 314 -2.011569 13 H s
364 1.900307 18 H s 277 1.474236 10 C py
354 -1.393824 17 H s 72 -1.258316 3 C s
133 -1.235374 5 C pz 75 1.086043 3 C pz
Vector 49 Occ=0.000000D+00 E= 6.186125D-02
MO Center= 6.8D-02, -1.1D+00, -2.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.362910 2 C s 364 7.175694 18 H s
354 -5.213189 17 H s 277 4.407408 10 C py
248 -4.337190 9 C py 275 -3.830598 10 C s
304 -3.811376 12 H s 130 -3.768551 5 C s
188 3.452182 7 C s 217 3.387069 8 C s
Vector 50 Occ=0.000000D+00 E= 7.387603D-02
MO Center= -2.2D-01, -9.2D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.297844 2 C s 131 14.484313 5 C px
246 -8.031499 9 C s 159 -7.956180 6 C s
74 7.225326 3 C py 45 5.799819 2 C py
188 -5.502415 7 C s 73 5.242493 3 C px
130 4.683953 5 C s 72 4.390358 3 C s
Vector 51 Occ=0.000000D+00 E= 7.827485D-02
MO Center= 9.3D-01, 2.8D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.628127 2 C s 131 6.929913 5 C px
246 -4.425424 9 C s 74 3.400865 3 C py
72 3.138553 3 C s 73 2.605487 3 C px
159 -2.614506 6 C s 188 -2.240043 7 C s
130 2.166870 5 C s 45 2.150181 2 C py
Vector 52 Occ=0.000000D+00 E= 9.660357D-02
MO Center= 1.5D+00, -4.9D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 15.781124 5 C px 43 15.020455 2 C s
217 13.062525 8 C s 130 12.925946 5 C s
159 -10.676040 6 C s 246 -9.685067 9 C s
72 8.361191 3 C s 188 -7.855307 7 C s
73 7.547178 3 C px 277 -6.031766 10 C py
Vector 53 Occ=0.000000D+00 E= 9.883445D-02
MO Center= 6.3D-01, -1.9D-01, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.285066 8 C s 275 -6.935346 10 C s
159 -6.511419 6 C s 130 5.235449 5 C s
248 -4.362491 9 C py 218 -4.140108 8 C px
131 3.449070 5 C px 188 -3.287624 7 C s
354 -3.216489 17 H s 190 3.051543 7 C py
Vector 54 Occ=0.000000D+00 E= 9.988417D-02
MO Center= -9.8D-01, -3.4D-01, 1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.426060 8 C s 130 8.890004 5 C s
248 -7.312716 9 C py 275 -6.439779 10 C s
73 -4.989601 3 C px 276 -4.611514 10 C px
160 -3.992214 6 C px 354 -3.810917 17 H s
131 3.695525 5 C px 246 -3.434633 9 C s
Vector 55 Occ=0.000000D+00 E= 1.038099D-01
MO Center= 9.1D-01, 1.5D-01, -4.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.723860 8 C s 159 -12.875923 6 C s
275 -10.038550 10 C s 218 -8.053263 8 C px
188 -8.011326 7 C s 43 7.031143 2 C s
130 7.055288 5 C s 344 6.777807 16 H s
131 6.624527 5 C px 73 5.557513 3 C px
Vector 56 Occ=0.000000D+00 E= 1.086824D-01
MO Center= 2.3D+00, 1.1D+00, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.059821 7 C s 72 7.012512 3 C s
334 6.554651 15 H s 218 -6.329181 8 C px
130 6.246853 5 C s 277 -5.990290 10 C py
190 -5.538859 7 C py 344 5.255602 16 H s
247 4.985978 9 C px 364 -3.883060 18 H s
Vector 57 Occ=0.000000D+00 E= 1.131221D-01
MO Center= 9.5D-01, 3.8D-01, -6.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.253187 5 C s 246 -9.765964 9 C s
72 9.717323 3 C s 188 -6.229023 7 C s
131 5.982389 5 C px 217 5.925617 8 C s
218 -5.634030 8 C px 161 4.784563 6 C py
190 4.704032 7 C py 132 4.595979 5 C py
Vector 58 Occ=0.000000D+00 E= 1.150661D-01
MO Center= 2.0D+00, 9.4D-02, -3.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.906974 5 C s 190 8.016683 7 C py
354 7.371776 17 H s 188 -7.011585 7 C s
277 -6.528352 10 C py 132 6.290227 5 C py
334 -6.313946 15 H s 217 6.204342 8 C s
248 6.215152 9 C py 364 -6.181414 18 H s
Vector 59 Occ=0.000000D+00 E= 1.190767D-01
MO Center= 9.6D-01, -1.5D-01, -1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.214559 7 C s 246 -13.949436 9 C s
219 -11.657532 8 C py 364 9.613319 18 H s
277 8.468732 10 C py 275 -7.853887 10 C s
248 -7.383716 9 C py 324 -6.707632 14 H s
159 5.273062 6 C s 161 4.743013 6 C py
Vector 60 Occ=0.000000D+00 E= 1.251932D-01
MO Center= 1.5D+00, 1.4D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.156473 9 C s 130 -6.719663 5 C s
72 -5.435643 3 C s 248 5.057211 9 C py
161 -4.549207 6 C py 131 -4.293404 5 C px
249 3.625020 9 C pz 354 3.401460 17 H s
220 -3.316320 8 C pz 275 3.195026 10 C s
Vector 61 Occ=0.000000D+00 E= 1.286939D-01
MO Center= 1.1D+00, 2.0D-01, -2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.206946 8 C s 130 14.056663 5 C s
188 -14.045506 7 C s 218 -10.564559 8 C px
43 -10.207652 2 C s 159 -9.488433 6 C s
190 7.735013 7 C py 275 -6.076768 10 C s
73 -5.835059 3 C px 276 -5.796363 10 C px
Vector 62 Occ=0.000000D+00 E= 1.316444D-01
MO Center= 4.3D-01, -7.4D-01, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.974417 8 C s 130 18.393997 5 C s
43 -16.387824 2 C s 246 -13.932687 9 C s
275 -10.630570 10 C s 248 -10.144269 9 C py
218 -8.604807 8 C px 72 7.721803 3 C s
219 -7.726018 8 C py 131 6.640287 5 C px
Vector 63 Occ=0.000000D+00 E= 1.380464D-01
MO Center= -9.4D-02, -6.5D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.721769 8 C s 246 7.632555 9 C s
161 -6.282377 6 C py 304 -6.100488 12 H s
43 -5.363746 2 C s 190 5.363132 7 C py
314 5.287249 13 H s 73 -5.196047 3 C px
72 -5.019356 3 C s 46 -4.583570 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.415733D-01
MO Center= 8.6D-02, 5.1D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.382825 8 C s 275 -12.463322 10 C s
159 -12.014773 6 C s 190 8.747905 7 C py
161 -7.920065 6 C py 72 -7.798829 3 C s
189 -7.669466 7 C px 276 -6.284193 10 C px
188 -5.964491 7 C s 73 -5.222302 3 C px
Vector 65 Occ=0.000000D+00 E= 1.489165D-01
MO Center= 3.3D-01, 1.3D+00, 7.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.507649 2 C s 246 -19.804893 9 C s
74 16.030615 3 C py 217 -15.323939 8 C s
131 14.726454 5 C px 73 14.373119 3 C px
161 13.793301 6 C py 190 -12.294930 7 C py
188 11.495209 7 C s 324 -9.753866 14 H s
Vector 66 Occ=0.000000D+00 E= 1.550260D-01
MO Center= -9.2D-02, -5.7D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.752395 8 C s 43 7.680025 2 C s
275 -7.568092 10 C s 159 -6.380774 6 C s
248 -6.201182 9 C py 133 -5.682900 5 C pz
304 5.374305 12 H s 246 -4.875432 9 C s
314 -4.775187 13 H s 131 3.686256 5 C px
Vector 67 Occ=0.000000D+00 E= 1.580613D-01
MO Center= 2.0D-01, 1.7D-01, 4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 4.845184 3 C pz 43 -4.258570 2 C s
46 -4.236513 2 C pz 217 -4.005469 8 C s
246 3.649980 9 C s 159 3.537594 6 C s
131 -3.447145 5 C px 278 3.232572 10 C pz
275 2.973070 10 C s 133 -2.937267 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.630889D-01
MO Center= -3.1D-01, -1.1D+00, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.467664 2 C s 131 10.121037 5 C px
246 -8.687925 9 C s 248 -6.357445 9 C py
159 -6.122101 6 C s 275 -5.572192 10 C s
277 5.217718 10 C py 44 5.181273 2 C px
73 4.873821 3 C px 354 -4.768090 17 H s
Vector 69 Occ=0.000000D+00 E= 1.657734D-01
MO Center= 9.1D-01, 1.1D+00, -5.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.545233 2 C s 246 -17.829171 9 C s
188 16.681865 7 C s 217 -14.494362 8 C s
219 -11.230906 8 C py 189 10.572087 7 C px
73 10.035494 3 C px 131 9.190472 5 C px
74 8.459296 3 C py 334 -6.885656 15 H s
Vector 70 Occ=0.000000D+00 E= 1.713883D-01
MO Center= 5.4D-01, -1.4D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -18.027793 9 C s 217 17.679130 8 C s
188 14.387871 7 C s 275 -13.593839 10 C s
219 -12.184117 8 C py 247 -7.643291 9 C px
248 -7.279285 9 C py 43 6.479517 2 C s
159 -4.736074 6 C s 74 4.352815 3 C py
Vector 71 Occ=0.000000D+00 E= 1.742763D-01
MO Center= 1.3D-01, 1.2D-01, -1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.478682 2 C s 246 -18.463259 9 C s
217 17.354316 8 C s 74 12.818877 3 C py
275 -11.758724 10 C s 159 -10.194652 6 C s
188 8.854590 7 C s 247 -8.869551 9 C px
73 8.120056 3 C px 131 8.080943 5 C px
Vector 72 Occ=0.000000D+00 E= 1.816737D-01
MO Center= 5.0D-01, -1.3D+00, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.544124 8 C s 364 14.273756 18 H s
275 -14.062289 10 C s 159 -12.904307 6 C s
246 12.643059 9 C s 188 -12.198250 7 C s
218 -10.506594 8 C px 276 -9.637763 10 C px
277 9.522189 10 C py 189 -8.943966 7 C px
Vector 73 Occ=0.000000D+00 E= 1.860486D-01
MO Center= -3.0D-01, 2.5D-01, 8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -47.102571 7 C s 130 43.175746 5 C s
72 33.950237 3 C s 43 -20.525844 2 C s
132 16.092453 5 C py 276 15.434774 10 C px
248 13.856176 9 C py 277 -11.545245 10 C py
159 -11.203358 6 C s 131 10.934617 5 C px
Vector 74 Occ=0.000000D+00 E= 2.003516D-01
MO Center= 4.7D-01, 1.8D-01, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 41.698463 9 C s 275 25.110338 10 C s
217 -24.610730 8 C s 219 24.612923 8 C py
188 -21.061174 7 C s 248 18.289175 9 C py
130 -16.204618 5 C s 189 -12.616565 7 C px
72 -10.259296 3 C s 247 9.751031 9 C px
Vector 75 Occ=0.000000D+00 E= 2.089582D-01
MO Center= 4.8D-01, -9.7D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 57.319192 5 C s 246 -53.480272 9 C s
72 42.158579 3 C s 131 27.648940 5 C px
217 26.938134 8 C s 43 -21.478298 2 C s
161 20.919653 6 C py 189 18.441332 7 C px
219 -17.605410 8 C py 275 -17.484021 10 C s
Vector 76 Occ=0.000000D+00 E= 2.153216D-01
MO Center= 1.3D+00, 1.8D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.026414 8 C s 275 -20.805407 10 C s
159 -20.194996 6 C s 72 -8.907587 3 C s
189 -8.208816 7 C px 247 -8.007705 9 C px
218 -6.983668 8 C px 43 5.369946 2 C s
248 -5.348219 9 C py 188 -5.316239 7 C s
Vector 77 Occ=0.000000D+00 E= 2.191352D-01
MO Center= 1.1D-01, -5.0D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.598313 8 C s 130 32.137298 5 C s
246 -30.107230 9 C s 131 22.799303 5 C px
275 -19.713653 10 C s 72 14.695362 3 C s
248 -14.074419 9 C py 219 -13.015785 8 C py
159 -11.489572 6 C s 132 9.512981 5 C py
Vector 78 Occ=0.000000D+00 E= 2.212406D-01
MO Center= -6.0D-01, -1.8D-01, -2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 57.420341 8 C s 159 -39.168032 6 C s
43 33.463578 2 C s 188 -32.333403 7 C s
131 23.395164 5 C px 275 -20.338099 10 C s
189 -17.195561 7 C px 190 14.793291 7 C py
218 -13.242946 8 C px 130 12.992736 5 C s
Vector 79 Occ=0.000000D+00 E= 2.258594D-01
MO Center= -1.3D-01, -3.1D-01, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.483227 2 C s 131 39.465052 5 C px
188 -34.535720 7 C s 159 -33.090776 6 C s
74 28.613972 3 C py 73 22.148609 3 C px
247 17.974948 9 C px 219 17.387936 8 C py
72 15.016221 3 C s 45 12.977685 2 C py
Vector 80 Occ=0.000000D+00 E= 2.386394D-01
MO Center= -1.7D-02, -1.8D-02, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.511415 3 C s 130 19.898062 5 C s
217 -18.384491 8 C s 246 -17.966630 9 C s
43 -16.463641 2 C s 189 13.518585 7 C px
74 -11.458899 3 C py 159 9.790896 6 C s
131 8.830261 5 C px 73 -8.514911 3 C px
Vector 81 Occ=0.000000D+00 E= 2.626552D-01
MO Center= 6.3D-01, 5.3D-01, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.528366 8 C s 275 -19.917352 10 C s
190 14.283454 7 C py 247 -11.579617 9 C px
219 -11.053127 8 C py 160 -10.250152 6 C px
248 -9.712880 9 C py 159 -9.178005 6 C s
72 -8.647653 3 C s 246 -8.225461 9 C s
Vector 82 Occ=0.000000D+00 E= 2.648566D-01
MO Center= 1.1D+00, -3.9D-02, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.941727 7 C s 246 -27.982307 9 C s
219 -22.419083 8 C py 277 15.013134 10 C py
159 14.696812 6 C s 248 -14.748905 9 C py
189 13.142525 7 C px 218 13.105722 8 C px
247 -12.731349 9 C px 275 -12.091050 10 C s
Vector 83 Occ=0.000000D+00 E= 2.684644D-01
MO Center= -2.3D-01, 1.5D-02, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.845660 7 C s 246 -36.076321 9 C s
219 -25.907913 8 C py 43 19.340882 2 C s
130 -16.727541 5 C s 189 16.132029 7 C px
248 -13.500538 9 C py 159 12.555115 6 C s
217 -12.576949 8 C s 247 -11.257756 9 C px
Vector 84 Occ=0.000000D+00 E= 2.746436D-01
MO Center= -5.8D-01, -4.6D-01, -8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.711822 8 C s 72 -36.124310 3 C s
246 27.503199 9 C s 276 -26.565012 10 C px
73 -25.186705 3 C px 161 -22.733281 6 C py
131 -21.405448 5 C px 43 -20.863833 2 C s
248 -20.120523 9 C py 188 19.790109 7 C s
Vector 85 Occ=0.000000D+00 E= 2.771332D-01
MO Center= -2.2D-01, -3.5D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.482200 8 C s 130 18.118493 5 C s
43 -16.527114 2 C s 188 -15.331939 7 C s
159 -9.392389 6 C s 218 -8.923216 8 C px
248 -8.408874 9 C py 275 -7.524865 10 C s
354 -6.280216 17 H s 72 5.733303 3 C s
Vector 86 Occ=0.000000D+00 E= 2.845788D-01
MO Center= 9.0D-02, 4.8D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.671635 5 C s 43 23.108633 2 C s
246 17.199825 9 C s 217 -15.959887 8 C s
72 -14.140890 3 C s 161 -11.972337 6 C py
219 10.061057 8 C py 218 9.346974 8 C px
189 -7.630746 7 C px 275 7.660925 10 C s
Vector 87 Occ=0.000000D+00 E= 2.910276D-01
MO Center= 9.3D-01, 1.5D-01, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.571871 7 C s 159 -15.366680 6 C s
43 15.055650 2 C s 247 14.135135 9 C px
73 12.020699 3 C px 218 -11.150984 8 C px
72 10.006288 3 C s 276 8.927001 10 C px
130 8.498916 5 C s 354 -8.540287 17 H s
Vector 88 Occ=0.000000D+00 E= 3.040607D-01
MO Center= -1.3D+00, -3.4D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.728324 8 C s 43 -37.137462 2 C s
73 -23.193822 3 C px 276 -21.865941 10 C px
74 -20.559020 3 C py 246 18.527002 9 C s
72 -18.395707 3 C s 131 -17.080945 5 C px
275 -14.925681 10 C s 160 -13.792184 6 C px
Vector 89 Occ=0.000000D+00 E= 3.105992D-01
MO Center= -1.7D+00, -4.7D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.164112 9 C s 131 -14.132605 5 C px
72 -13.865221 3 C s 43 -13.010245 2 C s
161 -9.067230 6 C py 130 -8.128260 5 C s
74 -7.835376 3 C py 276 -7.813544 10 C px
190 7.719746 7 C py 219 7.122120 8 C py
Vector 90 Occ=0.000000D+00 E= 3.123799D-01
MO Center= -1.3D+00, -8.9D-01, 7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.501324 2 C s 246 -24.401791 9 C s
131 14.700857 5 C px 72 11.900774 3 C s
73 11.134904 3 C px 74 11.156355 3 C py
159 -9.138153 6 C s 276 8.745547 10 C px
219 -6.995514 8 C py 161 6.891234 6 C py
Vector 91 Occ=0.000000D+00 E= 3.196288D-01
MO Center= 7.0D-01, 4.5D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.183358 5 C s 188 -25.007086 7 C s
72 20.250308 3 C s 43 -18.729588 2 C s
190 14.458819 7 C py 132 13.520236 5 C py
74 -12.559679 3 C py 248 12.055077 9 C py
218 -9.040678 8 C px 334 -8.392799 15 H s
Vector 92 Occ=0.000000D+00 E= 3.227116D-01
MO Center= -1.2D+00, 1.1D-01, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 18.801362 3 C py 131 12.110025 5 C px
159 -11.646582 6 C s 43 9.768372 2 C s
188 -8.305800 7 C s 160 6.655269 6 C px
73 6.479079 3 C px 314 5.210883 13 H s
190 4.887779 7 C py 313 4.841594 13 H s
Vector 93 Occ=0.000000D+00 E= 3.344630D-01
MO Center= 9.6D-01, 6.7D-01, -2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -24.762593 9 C py 217 24.030648 8 C s
188 21.776013 7 C s 246 -19.894074 9 C s
275 -19.288130 10 C s 276 -13.034650 10 C px
160 -12.817182 6 C px 219 -12.791913 8 C py
277 12.422831 10 C py 161 10.971389 6 C py
Vector 94 Occ=0.000000D+00 E= 3.408336D-01
MO Center= 5.5D-01, 4.9D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.390007 8 C s 159 -20.258164 6 C s
218 -19.039441 8 C px 72 -18.085220 3 C s
275 -15.826348 10 C s 276 -15.640917 10 C px
190 13.851589 7 C py 246 13.552793 9 C s
161 -11.335904 6 C py 189 -10.473635 7 C px
Vector 95 Occ=0.000000D+00 E= 3.521961D-01
MO Center= -2.4D-02, 6.2D-02, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.058940 2 C s 74 24.636998 3 C py
130 -21.713375 5 C s 73 20.794575 3 C px
217 -20.287966 8 C s 161 12.440218 6 C py
276 12.215687 10 C px 132 -11.788975 5 C py
190 -10.266517 7 C py 188 8.852141 7 C s
Vector 96 Occ=0.000000D+00 E= 3.646344D-01
MO Center= -1.1D+00, -4.9D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.167616 8 C s 72 -27.009936 3 C s
43 -20.975628 2 C s 276 -20.693182 10 C px
73 -18.322745 3 C px 74 -18.298476 3 C py
160 -16.559096 6 C px 246 15.961233 9 C s
275 -14.591154 10 C s 161 -14.162584 6 C py
Vector 97 Occ=0.000000D+00 E= 3.757111D-01
MO Center= -1.6D-01, -2.4D-01, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.930320 8 C s 43 11.467230 2 C s
159 -10.812687 6 C s 190 7.421344 7 C py
275 -6.750001 10 C s 131 6.711660 5 C px
74 6.275407 3 C py 72 -6.052153 3 C s
160 -5.441556 6 C px 126 -5.329202 5 C s
Vector 98 Occ=0.000000D+00 E= 3.997164D-01
MO Center= -1.1D+00, -5.5D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.715118 5 C s 246 -22.546345 9 C s
72 19.412310 3 C s 217 16.835133 8 C s
43 -14.992985 2 C s 14 13.957372 1 O s
188 -13.745577 7 C s 131 12.738050 5 C px
159 -9.248073 6 C s 364 -9.096701 18 H s
Vector 99 Occ=0.000000D+00 E= 4.087972D-01
MO Center= 2.5D-02, -3.8D-01, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.818311 2 C s 131 27.240977 5 C px
217 18.290526 8 C s 246 -18.128469 9 C s
159 -17.905348 6 C s 74 17.654673 3 C py
275 -11.249653 10 C s 73 11.057036 3 C px
248 -8.643100 9 C py 271 -8.599995 10 C s
Vector 100 Occ=0.000000D+00 E= 4.112079D-01
MO Center= -8.9D-01, 9.8D-02, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.981405 5 C s 43 27.572052 2 C s
72 -21.024806 3 C s 246 12.612367 9 C s
188 12.364525 7 C s 161 -11.811848 6 C py
73 9.216314 3 C px 74 8.352845 3 C py
189 -6.374761 7 C px 131 -6.201193 5 C px
Vector 101 Occ=0.000000D+00 E= 4.325765D-01
MO Center= 1.2D+00, 4.1D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.663711 2 C s 246 -8.597692 9 C s
131 6.284559 5 C px 188 5.788430 7 C s
271 5.040833 10 C s 276 4.448275 10 C px
184 -4.194060 7 C s 213 -3.991324 8 C s
218 3.888806 8 C px 73 3.206991 3 C px
Vector 102 Occ=0.000000D+00 E= 4.362686D-01
MO Center= 1.7D+00, 3.8D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.795092 8 C s 276 -10.899534 10 C px
72 -10.777578 3 C s 43 -9.536756 2 C s
275 -7.642143 10 C s 188 7.522712 7 C s
160 -7.200092 6 C px 74 -6.795353 3 C py
242 6.220208 9 C s 73 -6.147683 3 C px
Vector 103 Occ=0.000000D+00 E= 4.414462D-01
MO Center= 1.1D+00, 4.3D-01, -2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.882852 2 C s 217 -9.653263 8 C s
130 -6.420688 5 C s 74 5.956194 3 C py
126 4.262928 5 C s 276 4.106596 10 C px
275 4.077897 10 C s 73 3.869201 3 C px
248 3.749785 9 C py 364 3.595460 18 H s
Vector 104 Occ=0.000000D+00 E= 4.528829D-01
MO Center= 5.2D-01, 3.6D-01, 6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.375506 8 C s 131 7.730896 5 C px
74 -6.384224 3 C py 246 -6.165317 9 C s
101 6.080319 4 O s 132 5.500338 5 C py
73 -5.041629 3 C px 14 -4.899099 1 O s
155 -4.908442 6 C s 275 -4.736006 10 C s
Vector 105 Occ=0.000000D+00 E= 4.706561D-01
MO Center= -7.1D-01, -7.7D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.124961 2 C s 130 -13.814229 5 C s
217 -9.330881 8 C s 74 8.677086 3 C py
72 -6.956898 3 C s 68 5.914234 3 C s
45 5.362851 2 C py 73 4.113249 3 C px
248 4.064855 9 C py 188 3.530358 7 C s
Vector 106 Occ=0.000000D+00 E= 4.725681D-01
MO Center= -8.0D-01, -5.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.187643 9 C s 43 8.850812 2 C s
130 -8.313760 5 C s 72 -8.132492 3 C s
189 -6.501359 7 C px 219 6.072919 8 C py
39 5.957863 2 C s 161 -5.830261 6 C py
101 -4.401757 4 O s 184 -4.384970 7 C s
Vector 107 Occ=0.000000D+00 E= 4.843740D-01
MO Center= 5.4D-01, 5.9D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -26.423548 5 C s 43 24.240136 2 C s
72 -19.208198 3 C s 188 14.437874 7 C s
246 9.183899 9 C s 74 8.877870 3 C py
189 -7.880183 7 C px 160 -7.412898 6 C px
277 7.083906 10 C py 132 -5.711587 5 C py
Vector 108 Occ=0.000000D+00 E= 4.929156D-01
MO Center= 5.2D-01, -4.3D-01, -6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -13.808760 8 C s 131 13.505696 5 C px
246 -13.423404 9 C s 72 13.018750 3 C s
43 9.585244 2 C s 271 -9.373002 10 C s
275 8.914426 10 C s 161 8.805432 6 C py
130 8.694506 5 C s 74 7.685685 3 C py
Vector 109 Occ=0.000000D+00 E= 4.958201D-01
MO Center= 5.2D-01, -6.1D-02, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.601691 8 C s 275 -13.088454 10 C s
43 -9.873029 2 C s 248 -8.730387 9 C py
276 -8.508285 10 C px 68 -7.012384 3 C s
188 7.007306 7 C s 155 5.961447 6 C s
219 -5.966653 8 C py 247 -5.813491 9 C px
Vector 110 Occ=0.000000D+00 E= 5.069711D-01
MO Center= 6.6D-01, -5.4D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.909278 10 C s 217 7.747780 8 C s
242 -7.195121 9 C s 39 6.952794 2 C s
68 -6.040120 3 C s 190 4.852138 7 C py
248 -4.554475 9 C py 132 4.183015 5 C py
74 -4.025699 3 C py 354 -3.718627 17 H s
Vector 111 Occ=0.000000D+00 E= 5.142253D-01
MO Center= 1.7D+00, 7.3D-01, -9.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.650407 7 C s 130 -11.437198 5 C s
43 10.419983 2 C s 217 -9.881509 8 C s
74 8.112482 3 C py 132 -6.778853 5 C py
184 -6.132758 7 C s 213 5.661260 8 C s
246 -5.689530 9 C s 155 5.084363 6 C s
Vector 112 Occ=0.000000D+00 E= 5.166136D-01
MO Center= 1.5D+00, 6.1D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.378644 7 C s 130 -14.397399 5 C s
43 10.160584 2 C s 217 -9.583802 8 C s
74 8.220425 3 C py 132 -7.670876 5 C py
219 -5.904722 8 C py 72 -5.868892 3 C s
246 -5.724700 9 C s 184 -5.635084 7 C s
Vector 113 Occ=0.000000D+00 E= 5.175366D-01
MO Center= -4.8D-02, -2.1D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.206416 8 C s 39 7.731733 2 C s
130 5.341711 5 C s 188 -4.749498 7 C s
190 4.216095 7 C py 131 3.929306 5 C px
73 -3.680125 3 C px 246 3.603618 9 C s
43 3.287421 2 C s 132 3.261819 5 C py
Vector 114 Occ=0.000000D+00 E= 5.318293D-01
MO Center= 4.8D-01, 2.0D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.973446 2 C s 39 5.014468 2 C s
131 3.620663 5 C px 14 -3.109422 1 O s
217 2.161544 8 C s 73 -1.938831 3 C px
271 -1.781368 10 C s 314 -1.769413 13 H s
101 -1.616967 4 O s 160 -1.618800 6 C px
Vector 115 Occ=0.000000D+00 E= 5.551755D-01
MO Center= -2.7D-01, -7.6D-01, -3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.531830 2 C s 246 -9.959979 9 C s
131 9.736530 5 C px 39 7.228527 2 C s
73 5.288840 3 C px 74 5.061077 3 C py
72 4.791903 3 C s 303 -4.222071 12 H s
276 4.135676 10 C px 161 3.930330 6 C py
Vector 116 Occ=0.000000D+00 E= 5.643024D-01
MO Center= 6.2D-01, 1.7D-01, 2.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.520876 2 C s 188 4.201831 7 C s
304 3.577743 12 H s 246 -3.477770 9 C s
46 3.175892 2 C pz 75 -3.068603 3 C pz
155 -2.876809 6 C s 39 2.588312 2 C s
184 2.535758 7 C s 45 2.352411 2 C py
Vector 117 Occ=0.000000D+00 E= 5.769841D-01
MO Center= -7.4D-01, -3.4D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.282766 3 C s 217 -15.145881 8 C s
130 13.595871 5 C s 43 -10.961137 2 C s
246 -10.628912 9 C s 161 8.169615 6 C py
189 6.858612 7 C px 160 6.697627 6 C px
188 -6.179072 7 C s 275 6.072393 10 C s
Vector 118 Occ=0.000000D+00 E= 5.854588D-01
MO Center= -9.1D-01, -3.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.437259 2 C s 159 -14.592081 6 C s
246 11.204929 9 C s 74 10.472260 3 C py
217 9.512528 8 C s 72 -9.458149 3 C s
219 9.149318 8 C py 189 -8.858945 7 C px
188 -8.681423 7 C s 130 -8.505585 5 C s
Vector 119 Occ=0.000000D+00 E= 5.895552D-01
MO Center= 8.0D-01, 2.2D-01, 9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.822674 9 C s 72 -5.799188 3 C s
39 5.025306 2 C s 130 -4.686010 5 C s
217 4.353563 8 C s 131 -3.460775 5 C px
276 -3.474298 10 C px 189 -3.426564 7 C px
161 -3.174603 6 C py 184 2.418252 7 C s
Vector 120 Occ=0.000000D+00 E= 6.022339D-01
MO Center= 1.2D-01, -6.9D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.810716 8 C s 43 -14.464620 2 C s
39 -12.420766 2 C s 130 10.456415 5 C s
275 -9.711412 10 C s 213 -8.326498 8 C s
242 7.475129 9 C s 248 -6.848831 9 C py
184 5.263668 7 C s 246 -5.281298 9 C s
Vector 121 Occ=0.000000D+00 E= 6.041083D-01
MO Center= 8.3D-01, 4.2D-02, -2.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.402382 8 C s 43 -16.641591 2 C s
72 -14.382941 3 C s 246 14.309133 9 C s
276 -12.202547 10 C px 73 -10.071376 3 C px
131 -9.149662 5 C px 74 -7.790452 3 C py
161 -7.621129 6 C py 248 -6.951129 9 C py
Vector 122 Occ=0.000000D+00 E= 6.146349D-01
MO Center= 3.5D-01, 3.3D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.717816 2 C s 68 -13.919322 3 C s
213 -13.244575 8 C s 159 -12.930707 6 C s
39 12.601972 2 C s 74 11.412809 3 C py
73 10.863520 3 C px 242 9.122941 9 C s
246 -9.149366 9 C s 217 7.047986 8 C s
Vector 123 Occ=0.000000D+00 E= 6.195740D-01
MO Center= 6.8D-01, 2.6D-02, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.362026 8 C s 159 -13.409163 6 C s
188 -12.825723 7 C s 189 -10.327073 7 C px
131 9.703980 5 C px 276 -9.521752 10 C px
68 9.422075 3 C s 275 -8.818063 10 C s
242 8.660622 9 C s 248 -7.547122 9 C py
Vector 124 Occ=0.000000D+00 E= 6.223274D-01
MO Center= 7.4D-01, 1.4D-01, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 28.657658 9 C s 130 -21.154997 5 C s
131 -20.902233 5 C px 217 -19.713909 8 C s
72 -15.444042 3 C s 159 15.388431 6 C s
275 14.385924 10 C s 43 -13.177757 2 C s
126 8.361311 5 C s 73 -8.138534 3 C px
Vector 125 Occ=0.000000D+00 E= 6.312071D-01
MO Center= 1.7D+00, 1.8D-01, -1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.399807 8 C s 184 13.667971 7 C s
159 -12.720109 6 C s 188 -11.759568 7 C s
130 10.906111 5 C s 275 -10.353762 10 C s
271 10.091806 10 C s 213 -9.249239 8 C s
131 6.560473 5 C px 190 6.259776 7 C py
Vector 126 Occ=0.000000D+00 E= 6.341773D-01
MO Center= 5.7D-01, -2.6D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.689773 9 C s 188 -6.322734 7 C s
219 5.658767 8 C py 189 -4.848227 7 C px
126 4.016332 5 C s 184 3.829472 7 C s
72 -3.770891 3 C s 155 -3.511777 6 C s
217 3.040223 8 C s 14 2.974133 1 O s
Vector 127 Occ=0.000000D+00 E= 6.410080D-01
MO Center= 9.6D-01, 1.8D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.656532 7 C s 217 13.680202 8 C s
275 -10.760227 10 C s 219 -10.026563 8 C py
246 -9.832809 9 C s 247 -9.519430 9 C px
155 7.820983 6 C s 43 7.752420 2 C s
72 -7.716552 3 C s 130 -6.756168 5 C s
Vector 128 Occ=0.000000D+00 E= 6.448929D-01
MO Center= 6.2D-01, 9.6D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.971418 7 C s 159 18.072925 6 C s
43 -15.178455 2 C s 130 -14.870735 5 C s
72 -13.131614 3 C s 277 12.244648 10 C py
131 -11.587398 5 C px 73 -11.173569 3 C px
247 -11.115195 9 C px 219 -10.650477 8 C py
Vector 129 Occ=0.000000D+00 E= 6.534449D-01
MO Center= 7.3D-01, 1.5D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.717802 2 C s 131 10.177413 5 C px
213 9.786298 8 C s 155 -9.496663 6 C s
126 6.897463 5 C s 68 -6.415739 3 C s
271 -5.827641 10 C s 184 5.531124 7 C s
217 -3.371835 8 C s 244 -3.388240 9 C py
Vector 130 Occ=0.000000D+00 E= 6.670832D-01
MO Center= 1.0D+00, 1.6D-01, -1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.510618 2 C s 131 8.546549 5 C px
159 -6.029955 6 C s 217 5.516285 8 C s
184 4.353707 7 C s 190 4.020964 7 C py
275 -3.305066 10 C s 160 -3.178987 6 C px
246 -2.986507 9 C s 74 2.847795 3 C py
Vector 131 Occ=0.000000D+00 E= 6.716839D-01
MO Center= 1.6D+00, 1.4D+00, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 53.815423 8 C s 130 46.173965 5 C s
188 -25.678823 7 C s 275 -23.596985 10 C s
218 -22.801991 8 C px 131 22.583661 5 C px
159 -21.596086 6 C s 246 -19.616669 9 C s
43 -17.407461 2 C s 72 16.657803 3 C s
Vector 132 Occ=0.000000D+00 E= 6.728438D-01
MO Center= 7.2D-01, 3.0D-01, -3.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.254638 7 C s 242 5.025098 9 C s
68 -4.925263 3 C s 276 -4.880760 10 C px
43 -4.550788 2 C s 217 4.551994 8 C s
126 4.434379 5 C s 184 -4.409759 7 C s
72 -4.126983 3 C s 73 -3.822161 3 C px
Vector 133 Occ=0.000000D+00 E= 6.753907D-01
MO Center= 1.2D+00, 1.5D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.963370 9 C s 217 -16.730311 8 C s
248 15.100358 9 C py 275 13.076538 10 C s
131 -11.121082 5 C px 242 -10.848441 9 C s
184 9.025646 7 C s 130 -8.905549 5 C s
219 8.463184 8 C py 190 6.962192 7 C py
Vector 134 Occ=0.000000D+00 E= 6.789966D-01
MO Center= 6.4D-01, 7.6D-01, 1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.436751 9 C s 188 -19.224849 7 C s
190 18.620046 7 C py 161 -17.722711 6 C py
43 -17.399686 2 C s 217 14.492068 8 C s
277 -13.405136 10 C py 132 12.841749 5 C py
74 -11.933222 3 C py 248 11.452394 9 C py
Vector 135 Occ=0.000000D+00 E= 6.971789D-01
MO Center= -3.8D-01, -6.8D-01, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.142239 2 C s 130 -11.913440 5 C s
73 10.067708 3 C px 217 -8.626102 8 C s
74 7.977905 3 C py 276 6.962512 10 C px
45 4.979454 2 C py 271 4.943205 10 C s
313 -4.720226 13 H s 242 -4.645302 9 C s
Vector 136 Occ=0.000000D+00 E= 7.060507D-01
MO Center= 2.4D-01, 6.4D-02, 3.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.058243 2 C s 74 12.031568 3 C py
131 8.650499 5 C px 271 -8.095174 10 C s
159 -8.042199 6 C s 73 7.730631 3 C px
126 -6.499684 5 C s 155 6.390321 6 C s
130 -5.168879 5 C s 132 -4.725938 5 C py
Vector 137 Occ=0.000000D+00 E= 7.166514D-01
MO Center= 8.7D-01, 3.5D-01, 1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.117268 2 C s 246 -12.632341 9 C s
131 10.361090 5 C px 39 9.131592 2 C s
126 -7.354439 5 C s 74 6.898229 3 C py
188 6.248525 7 C s 242 5.953870 9 C s
248 -5.208987 9 C py 73 4.478795 3 C px
Vector 138 Occ=0.000000D+00 E= 7.247178D-01
MO Center= 4.6D-01, 2.9D-01, 1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.616434 5 C s 68 -11.711542 3 C s
184 -8.375742 7 C s 271 -7.938942 10 C s
130 -7.776740 5 C s 155 6.952898 6 C s
39 6.030817 2 C s 188 5.875881 7 C s
72 -5.089074 3 C s 132 -4.824062 5 C py
Vector 139 Occ=0.000000D+00 E= 7.429230D-01
MO Center= 2.8D-01, 1.7D-01, -2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.000590 2 C s 217 -8.754575 8 C s
68 -8.085424 3 C s 246 -7.150980 9 C s
74 6.689068 3 C py 131 6.545647 5 C px
188 4.931706 7 C s 126 4.164403 5 C s
73 4.085039 3 C px 271 -3.928611 10 C s
Vector 140 Occ=0.000000D+00 E= 7.655266D-01
MO Center= 3.1D-01, 2.5D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -11.829252 9 C s 43 11.222868 2 C s
131 8.169222 5 C px 74 7.368510 3 C py
217 -7.364182 8 C s 73 7.126185 3 C px
72 7.089001 3 C s 155 6.109310 6 C s
276 6.084184 10 C px 213 5.065997 8 C s
Vector 141 Occ=0.000000D+00 E= 7.728156D-01
MO Center= 1.6D+00, 5.4D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.315050 10 C s 184 -13.631722 7 C s
155 13.281096 6 C s 242 -13.184367 9 C s
126 -12.043487 5 C s 213 11.407503 8 C s
217 7.681426 8 C s 218 -6.791459 8 C px
190 6.469838 7 C py 275 -5.243317 10 C s
Vector 142 Occ=0.000000D+00 E= 7.822857D-01
MO Center= 1.6D+00, 7.4D-02, -1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.927166 7 C s 246 -12.051757 9 C s
219 -8.252392 8 C py 215 7.828250 8 C py
185 -6.721082 7 C px 243 6.134694 9 C px
272 5.658456 10 C px 244 5.556573 9 C py
248 -5.110961 9 C py 275 -4.948198 10 C s
Vector 143 Occ=0.000000D+00 E= 7.919150D-01
MO Center= 7.9D-02, 1.9D-01, 9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.594613 3 C s 39 8.997888 2 C s
217 7.726151 8 C s 130 -7.478691 5 C s
246 7.464677 9 C s 161 -5.269079 6 C py
276 -4.353469 10 C px 242 -4.150741 9 C s
189 -4.115714 7 C px 160 -3.532363 6 C px
Vector 144 Occ=0.000000D+00 E= 7.995590D-01
MO Center= 9.8D-02, 3.6D-02, 7.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.285303 2 C s 130 -5.360722 5 C s
69 4.505261 3 C px 72 -4.159959 3 C s
271 -4.171941 10 C s 74 4.002677 3 C py
159 -3.720409 6 C s 127 3.090593 5 C px
157 2.671781 6 C py 213 -2.567885 8 C s
Vector 145 Occ=0.000000D+00 E= 8.134399D-01
MO Center= -3.1D-01, -1.5D-01, 1.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.445333 2 C s 217 7.267029 8 C s
188 6.670028 7 C s 72 -6.092499 3 C s
70 5.074580 3 C py 276 -5.036975 10 C px
43 -4.714398 2 C s 74 -4.570207 3 C py
73 -4.531624 3 C px 161 -4.392063 6 C py
Vector 146 Occ=0.000000D+00 E= 8.535797D-01
MO Center= -1.2D-01, -5.6D-01, -3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -9.936915 8 C s 43 9.737657 2 C s
272 -9.567063 10 C px 128 8.564772 5 C py
130 -6.384447 5 C s 242 5.449363 9 C s
156 4.875016 6 C px 155 -4.459250 6 C s
68 4.280053 3 C s 244 -4.115143 9 C py
Vector 147 Occ=0.000000D+00 E= 8.657162D-01
MO Center= 3.0D-01, -3.4D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.848640 2 C s 126 18.247710 5 C s
217 15.955792 8 C s 68 -14.205828 3 C s
43 -8.713572 2 C s 73 -7.962746 3 C px
74 -7.988837 3 C py 276 -6.836012 10 C px
155 -6.472531 6 C s 157 5.562998 6 C py
Vector 148 Occ=0.000000D+00 E= 9.163435D-01
MO Center= 1.4D-01, -3.4D-01, 6.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.625813 6 C s 271 7.646667 10 C s
128 7.464753 5 C py 131 4.273445 5 C px
101 3.967052 4 O s 157 3.926700 6 C py
70 -3.814837 3 C py 126 -3.726776 5 C s
186 -3.273866 7 C py 246 -3.244208 9 C s
Vector 149 Occ=0.000000D+00 E= 9.356890D-01
MO Center= 1.4D+00, 5.4D-01, -8.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.092175 10 C s 155 -8.362095 6 C s
157 6.594051 6 C py 128 6.060255 5 C py
273 6.047201 10 C py 186 -5.941806 7 C py
242 -5.019296 9 C s 244 -4.971968 9 C py
184 3.732155 7 C s 243 3.110586 9 C px
Vector 150 Occ=0.000000D+00 E= 9.412107D-01
MO Center= 6.9D-02, -3.0D-02, 7.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.376794 5 C py 271 8.465101 10 C s
155 -8.351695 6 C s 70 -5.526791 3 C py
101 4.291133 4 O s 127 -3.255014 5 C px
131 2.982805 5 C px 68 -2.807496 3 C s
130 2.769733 5 C s 39 -2.675042 2 C s
Vector 151 Occ=0.000000D+00 E= 9.479440D-01
MO Center= 1.8D-01, -2.3D-01, -6.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.215573 6 C s 217 -8.167243 8 C s
128 7.909176 5 C py 126 -6.109277 5 C s
69 6.003504 3 C px 184 5.525085 7 C s
213 -5.513281 8 C s 214 5.329042 8 C px
68 4.589111 3 C s 271 4.565427 10 C s
Vector 152 Occ=0.000000D+00 E= 9.550570D-01
MO Center= -2.1D-01, -2.7D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -10.504068 9 C s 130 10.384479 5 C s
72 9.767008 3 C s 131 9.346518 5 C px
188 -6.956041 7 C s 127 -6.129111 5 C px
271 5.749275 10 C s 68 -5.533394 3 C s
276 4.588666 10 C px 132 4.157933 5 C py
Vector 153 Occ=0.000000D+00 E= 9.809938D-01
MO Center= -8.3D-02, -4.2D-01, 3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.244723 2 C s 217 -7.221808 8 C s
276 6.987307 10 C px 72 5.890737 3 C s
131 5.229137 5 C px 272 -5.213151 10 C px
132 5.019660 5 C py 188 -4.936350 7 C s
248 4.811816 9 C py 39 4.740680 2 C s
Vector 154 Occ=0.000000D+00 E= 9.894015D-01
MO Center= 1.3D-01, -9.0D-02, -2.3D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.561941 10 C s 213 8.247573 8 C s
242 -8.200268 9 C s 39 -7.049646 2 C s
188 -6.332159 7 C s 214 -5.423207 8 C px
128 5.274859 5 C py 69 -4.503084 3 C px
126 4.459508 5 C s 130 4.432716 5 C s
Vector 155 Occ=0.000000D+00 E= 1.003820D+00
MO Center= -3.1D-02, -2.5D-01, 7.7D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -10.223443 9 C s 72 9.942528 3 C s
217 -7.629520 8 C s 130 6.248126 5 C s
161 5.634741 6 C py 276 5.265637 10 C px
131 4.860406 5 C px 68 -4.472290 3 C s
160 3.960532 6 C px 189 3.752467 7 C px
Vector 156 Occ=0.000000D+00 E= 1.013487D+00
MO Center= 1.2D+00, 3.1D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.440873 9 C s 39 3.224445 2 C s
271 -2.997612 10 C s 68 -2.944409 3 C s
213 -2.756955 8 C s 214 2.015595 8 C px
14 -1.782775 1 O s 131 1.754434 5 C px
244 1.680940 9 C py 243 -1.609385 9 C px
Vector 157 Occ=0.000000D+00 E= 1.038181D+00
MO Center= -4.3D-01, 1.1D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.226076 3 C s 73 5.232150 3 C px
155 5.235863 6 C s 276 5.236871 10 C px
128 -5.055786 5 C py 246 -5.046951 9 C s
217 -4.698411 8 C s 127 4.614382 5 C px
126 -4.480993 5 C s 188 -4.451152 7 C s
Vector 158 Occ=0.000000D+00 E= 1.043969D+00
MO Center= 1.3D+00, 2.4D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.896349 5 C s 213 3.103266 8 C s
39 -3.048918 2 C s 242 -2.930439 9 C s
188 -2.909277 7 C s 271 2.894605 10 C s
43 -2.877749 2 C s 72 2.864659 3 C s
155 2.444700 6 C s 184 -2.333638 7 C s
Vector 159 Occ=0.000000D+00 E= 1.044965D+00
MO Center= -2.5D-01, -1.2D-02, -5.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.184452 2 C s 43 10.517955 2 C s
271 -9.381077 10 C s 128 -8.333546 5 C py
70 7.330134 3 C py 127 7.153448 5 C px
69 5.148525 3 C px 246 -4.454706 9 C s
73 4.284653 3 C px 131 4.219454 5 C px
Vector 160 Occ=0.000000D+00 E= 1.063996D+00
MO Center= -5.1D-01, 8.9D-02, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.762741 5 C s 155 -12.612037 6 C s
68 -8.866119 3 C s 72 -8.713480 3 C s
130 -7.226037 5 C s 213 -7.204476 8 C s
128 6.383761 5 C py 184 5.953603 7 C s
246 5.956554 9 C s 43 5.805797 2 C s
Vector 161 Occ=0.000000D+00 E= 1.074120D+00
MO Center= -7.0D-01, -2.1D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.668813 5 C s 72 14.855565 3 C s
246 -10.932848 9 C s 242 -9.534468 9 C s
188 -9.088953 7 C s 43 -8.197167 2 C s
68 -7.788399 3 C s 69 -7.306234 3 C px
127 -6.433937 5 C px 161 6.109885 6 C py
Vector 162 Occ=0.000000D+00 E= 1.087363D+00
MO Center= 8.0D-01, -1.6D-02, -2.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.862315 2 C s 126 6.350928 5 C s
271 -5.651407 10 C s 39 4.959949 2 C s
74 2.916447 3 C py 213 -2.928098 8 C s
159 -2.905230 6 C s 127 2.687290 5 C px
184 -2.643933 7 C s 73 2.259190 3 C px
Vector 163 Occ=0.000000D+00 E= 1.097617D+00
MO Center= 4.4D-01, -2.8D-01, 1.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.679285 6 C s 127 -6.577674 5 C px
68 -6.477262 3 C s 43 -6.250520 2 C s
131 -5.762743 5 C px 69 -5.604336 3 C px
126 4.950041 5 C s 242 4.832213 9 C s
128 -4.338307 5 C py 271 -3.704767 10 C s
Vector 164 Occ=0.000000D+00 E= 1.104294D+00
MO Center= 8.7D-02, 8.7D-02, 1.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.695169 2 C s 126 -8.787076 5 C s
131 6.409483 5 C px 68 5.834141 3 C s
127 4.864705 5 C px 74 4.699995 3 C py
69 4.540064 3 C px 39 4.502504 2 C s
246 -3.623025 9 C s 14 -3.536330 1 O s
Vector 165 Occ=0.000000D+00 E= 1.120998D+00
MO Center= -2.9D-01, 1.9D-01, -8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.824743 10 C s 127 -16.733817 5 C px
68 -12.194471 3 C s 242 -11.051117 9 C s
213 10.941773 8 C s 43 -10.712882 2 C s
155 10.284097 6 C s 273 10.199714 10 C py
217 -9.516680 8 C s 74 -9.463953 3 C py
Vector 166 Occ=0.000000D+00 E= 1.128264D+00
MO Center= -5.1D-01, 3.9D-01, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.975573 6 C s 184 -17.639268 7 C s
242 -16.474190 9 C s 213 15.642149 8 C s
126 -14.693713 5 C s 43 -11.914722 2 C s
271 11.254669 10 C s 188 -8.477400 7 C s
186 8.194203 7 C py 157 -7.675169 6 C py
Vector 167 Occ=0.000000D+00 E= 1.128558D+00
MO Center= -1.0D+00, -2.4D-01, 2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.344864 5 C s 68 -9.567439 3 C s
131 -8.521934 5 C px 130 -8.060277 5 C s
246 7.222497 9 C s 127 -7.122137 5 C px
69 -6.514761 3 C px 72 -6.034838 3 C s
184 5.489687 7 C s 155 -4.829834 6 C s
Vector 168 Occ=0.000000D+00 E= 1.136798D+00
MO Center= -9.0D-01, -3.8D-01, -3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.794032 5 C s 271 -16.308998 10 C s
242 15.315997 9 C s 184 12.887050 7 C s
213 -12.698305 8 C s 155 -10.369665 6 C s
43 7.515563 2 C s 273 -7.046290 10 C py
217 -6.210939 8 C s 68 -6.110351 3 C s
Vector 169 Occ=0.000000D+00 E= 1.148760D+00
MO Center= 6.3D-01, 4.9D-01, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.142179 9 C s 213 -22.072289 8 C s
155 -20.818762 6 C s 184 19.832262 7 C s
126 17.191701 5 C s 271 -16.447080 10 C s
214 10.569908 8 C px 186 -9.054953 7 C py
156 -7.924259 6 C px 244 7.668171 9 C py
Vector 170 Occ=0.000000D+00 E= 1.156239D+00
MO Center= -8.4D-01, -3.0D-01, 1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.839044 2 C s 184 -15.657265 7 C s
130 -14.563271 5 C s 155 14.604945 6 C s
271 13.749744 10 C s 242 -12.792387 9 C s
213 12.162830 8 C s 126 -11.342496 5 C s
188 10.135672 7 C s 74 9.074390 3 C py
Vector 171 Occ=0.000000D+00 E= 1.162459D+00
MO Center= -1.5D+00, -5.5D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.628478 3 C s 43 -7.500250 2 C s
184 7.512300 7 C s 213 -7.245423 8 C s
127 7.156757 5 C px 155 -6.957947 6 C s
39 -6.787554 2 C s 14 5.658086 1 O s
246 -5.542304 9 C s 130 5.464678 5 C s
Vector 172 Occ=0.000000D+00 E= 1.173018D+00
MO Center= -8.1D-01, -5.4D-01, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.697359 5 C s 271 -20.473526 10 C s
184 16.232299 7 C s 213 -14.526656 8 C s
155 -13.835946 6 C s 242 10.656181 9 C s
127 10.240395 5 C px 273 -9.785730 10 C py
39 -7.017264 2 C s 186 -6.526265 7 C py
Vector 173 Occ=0.000000D+00 E= 1.176998D+00
MO Center= 9.9D-01, -4.1D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.361051 8 C s 275 -7.408541 10 C s
155 -6.926534 6 C s 43 -6.729297 2 C s
184 -6.668499 7 C s 276 -6.272396 10 C px
74 -5.768803 3 C py 271 5.626003 10 C s
73 -5.336808 3 C px 128 5.189657 5 C py
Vector 174 Occ=0.000000D+00 E= 1.197252D+00
MO Center= -3.6D-02, 2.7D-03, -6.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.123241 7 C s 271 -18.136671 10 C s
155 -13.993598 6 C s 127 12.920411 5 C px
242 11.949043 9 C s 130 11.460591 5 C s
68 10.978967 3 C s 188 -10.401238 7 C s
156 -8.699178 6 C px 131 7.586068 5 C px
Vector 175 Occ=0.000000D+00 E= 1.218352D+00
MO Center= -2.5D-01, -5.2D-02, 3.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.802092 6 C s 43 10.676796 2 C s
213 10.575702 8 C s 242 -9.551942 9 C s
130 -8.423204 5 C s 39 8.295822 2 C s
246 7.091884 9 C s 126 -6.803044 5 C s
74 6.648470 3 C py 127 -5.959160 5 C px
Vector 176 Occ=0.000000D+00 E= 1.224630D+00
MO Center= 3.5D-01, 2.8D-01, 3.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 18.911744 8 C s 184 -14.737870 7 C s
126 -12.817937 5 C s 242 -11.273001 9 C s
217 8.960690 8 C s 271 8.299007 10 C s
214 -7.999259 8 C px 43 7.693351 2 C s
186 5.853001 7 C py 275 -5.616930 10 C s
Vector 177 Occ=0.000000D+00 E= 1.229940D+00
MO Center= -2.5D-01, -3.9D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.394292 2 C s 242 -9.952964 9 C s
155 8.950964 6 C s 130 -6.726767 5 C s
271 5.534387 10 C s 272 5.347738 10 C px
185 5.262143 7 C px 126 4.988479 5 C s
68 -4.692314 3 C s 127 -4.701632 5 C px
Vector 178 Occ=0.000000D+00 E= 1.241456D+00
MO Center= -2.5D-02, -4.0D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.846885 8 C s 213 -10.747626 8 C s
126 10.572745 5 C s 72 -6.461931 3 C s
157 5.594018 6 C py 43 5.185886 2 C s
244 5.016841 9 C py 272 4.991340 10 C px
275 -4.982436 10 C s 159 -3.953920 6 C s
Vector 179 Occ=0.000000D+00 E= 1.258013D+00
MO Center= 2.6D-01, 1.8D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.784656 2 C s 246 -7.060520 9 C s
184 -5.276997 7 C s 43 -5.234708 2 C s
74 -5.152884 3 C py 219 -4.865642 8 C py
215 4.448191 8 C py 130 4.258628 5 C s
188 4.092785 7 C s 242 3.871756 9 C s
Vector 180 Occ=0.000000D+00 E= 1.274740D+00
MO Center= -6.6D-02, 7.9D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.672251 3 C s 217 13.244144 8 C s
242 -7.241067 9 C s 246 6.394013 9 C s
188 -6.048216 7 C s 72 -5.416139 3 C s
126 -5.119476 5 C s 276 -5.098703 10 C px
73 -5.034258 3 C px 127 4.926738 5 C px
Vector 181 Occ=0.000000D+00 E= 1.284993D+00
MO Center= 8.2D-01, 1.8D-01, 6.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.973087 7 C s 43 -6.772253 2 C s
155 -6.462589 6 C s 272 -4.845884 10 C px
242 3.876416 9 C s 68 3.682291 3 C s
246 3.596664 9 C s 39 -3.492575 2 C s
243 -3.396901 9 C px 74 -3.000542 3 C py
Vector 182 Occ=0.000000D+00 E= 1.290596D+00
MO Center= -3.5D-03, 1.5D-01, 2.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.687882 5 C s 271 -16.082230 10 C s
217 -12.391992 8 C s 68 8.006340 3 C s
242 6.865513 9 C s 273 -6.406935 10 C py
128 -5.885350 5 C py 275 5.624961 10 C s
97 -5.117931 4 O s 159 5.123522 6 C s
Vector 183 Occ=0.000000D+00 E= 1.311962D+00
MO Center= 5.0D-01, 1.4D-01, 2.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.226777 5 C s 155 -8.455368 6 C s
217 -5.789772 8 C s 97 -5.462008 4 O s
159 5.418414 6 C s 43 -4.570987 2 C s
213 4.421089 8 C s 188 4.317978 7 C s
70 3.807631 3 C py 131 -3.309742 5 C px
Vector 184 Occ=0.000000D+00 E= 1.315745D+00
MO Center= 1.1D+00, -6.8D-02, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.290968 8 C s 68 -6.907180 3 C s
39 6.045050 2 C s 159 -5.012255 6 C s
128 -4.878552 5 C py 155 4.874560 6 C s
97 -4.807322 4 O s 213 -4.609149 8 C s
43 4.554257 2 C s 271 4.352038 10 C s
Vector 185 Occ=0.000000D+00 E= 1.330953D+00
MO Center= 6.8D-01, 4.5D-01, 1.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.999165 10 C s 188 5.721129 7 C s
130 -5.493552 5 C s 155 -5.111410 6 C s
215 4.666990 8 C py 213 -4.475557 8 C s
184 4.195384 7 C s 131 -4.079334 5 C px
217 -3.982975 8 C s 185 -3.939482 7 C px
Vector 186 Occ=0.000000D+00 E= 1.336939D+00
MO Center= 1.7D+00, 4.1D-02, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -11.109160 9 C s 130 10.963969 5 C s
72 9.239585 3 C s 242 9.127817 9 C s
131 8.757062 5 C px 68 -4.803181 3 C s
189 4.593366 7 C px 155 -4.220020 6 C s
185 -4.132345 7 C px 271 -3.643065 10 C s
Vector 187 Occ=0.000000D+00 E= 1.345768D+00
MO Center= -3.2D-01, -2.3D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.083277 2 C s 246 -11.370103 9 C s
73 9.048895 3 C px 74 8.627189 3 C py
126 -7.810528 5 C s 184 -7.239549 7 C s
271 6.625343 10 C s 276 6.620065 10 C px
242 6.361887 9 C s 72 6.112287 3 C s
Vector 188 Occ=0.000000D+00 E= 1.347140D+00
MO Center= 8.7D-01, 4.0D-01, -7.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.247610 6 C s 242 13.363265 9 C s
184 -11.705125 7 C s 217 9.864938 8 C s
43 -8.881866 2 C s 213 -7.869349 8 C s
271 -7.491799 10 C s 72 -7.090500 3 C s
156 7.082651 6 C px 131 -7.024944 5 C px
Vector 189 Occ=0.000000D+00 E= 1.365480D+00
MO Center= 7.1D-01, -7.6D-03, 1.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.516595 7 C s 242 -8.016017 9 C s
271 6.473603 10 C s 272 6.470137 10 C px
243 5.603662 9 C px 185 -5.152834 7 C px
156 -4.597495 6 C px 246 -4.517194 9 C s
128 -4.332914 5 C py 155 -4.191046 6 C s
Vector 190 Occ=0.000000D+00 E= 1.375711D+00
MO Center= 5.9D-01, -5.5D-02, -7.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.798301 9 C s 188 8.345421 7 C s
215 6.725571 8 C py 219 -6.733941 8 C py
272 6.091328 10 C px 244 5.648361 9 C py
243 5.307755 9 C px 185 -5.004733 7 C px
247 -4.848948 9 C px 275 -4.312044 10 C s
Vector 191 Occ=0.000000D+00 E= 1.380723D+00
MO Center= 1.4D+00, 6.3D-01, -7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.893539 5 C s 242 -8.921694 9 C s
217 -6.334489 8 C s 272 6.133290 10 C px
184 -5.715343 7 C s 185 -5.207693 7 C px
188 5.186015 7 C s 243 5.198343 9 C px
214 -5.168090 8 C px 159 5.108521 6 C s
Vector 192 Occ=0.000000D+00 E= 1.383851D+00
MO Center= 9.5D-01, 8.9D-02, -7.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.043744 6 C s 246 -4.476071 9 C s
184 -3.867705 7 C s 219 -3.862642 8 C py
189 3.768496 7 C px 97 3.428436 4 O s
188 3.431711 7 C s 271 -3.370081 10 C s
217 -3.316275 8 C s 186 3.062501 7 C py
Vector 193 Occ=0.000000D+00 E= 1.398122D+00
MO Center= 1.1D-01, -8.7D-02, 6.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.846152 5 C s 184 -6.998333 7 C s
155 -5.971516 6 C s 246 -5.855063 9 C s
43 -5.723560 2 C s 68 -5.519655 3 C s
97 5.153615 4 O s 127 4.587915 5 C px
128 4.407898 5 C py 219 -4.393067 8 C py
Vector 194 Occ=0.000000D+00 E= 1.399332D+00
MO Center= 5.3D-01, 3.3D-01, -2.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.363886 5 C s 213 -9.184579 8 C s
188 -7.689475 7 C s 68 -6.930921 3 C s
70 5.984872 3 C py 39 4.831006 2 C s
97 -4.510868 4 O s 218 -4.212221 8 C px
247 4.211086 9 C px 43 4.158755 2 C s
Vector 195 Occ=0.000000D+00 E= 1.416461D+00
MO Center= 4.4D-01, -1.6D-02, -5.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.030443 6 C s 271 -9.045956 10 C s
43 8.227391 2 C s 68 -6.505115 3 C s
184 -5.690153 7 C s 185 5.605707 7 C px
243 -5.294966 9 C px 213 5.018584 8 C s
272 -4.745717 10 C px 215 -4.054881 8 C py
Vector 196 Occ=0.000000D+00 E= 1.425211D+00
MO Center= 1.5D+00, 2.1D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 24.835316 8 C s 184 -19.680749 7 C s
242 -19.614397 9 C s 271 16.241030 10 C s
155 10.160457 6 C s 126 -9.575838 5 C s
246 7.814831 9 C s 130 -7.574424 5 C s
244 -7.210264 9 C py 214 -6.850068 8 C px
Vector 197 Occ=0.000000D+00 E= 1.432209D+00
MO Center= -2.2D-01, -2.1D-01, 6.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 18.916672 5 C py 157 11.902948 6 C py
155 -10.528852 6 C s 272 -10.396313 10 C px
215 -8.102639 8 C py 185 7.964031 7 C px
156 6.728599 6 C px 271 5.823277 10 C s
243 -5.578012 9 C px 244 -5.540654 9 C py
Vector 198 Occ=0.000000D+00 E= 1.451886D+00
MO Center= -1.3D+00, -1.1D+00, 4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.565095 2 C s 155 8.318769 6 C s
128 -7.357067 5 C py 97 -6.247829 4 O s
39 5.785365 2 C s 73 4.844130 3 C px
130 -4.650422 5 C s 74 4.613856 3 C py
271 -4.483216 10 C s 70 4.119581 3 C py
Vector 199 Occ=0.000000D+00 E= 1.476677D+00
MO Center= 2.8D-01, -2.2D-01, -1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.530734 5 C s 271 -14.335535 10 C s
155 -13.194377 6 C s 184 11.071217 7 C s
242 10.231066 9 C s 217 -8.520171 8 C s
68 -7.528814 3 C s 275 5.488609 10 C s
273 -5.265584 10 C py 218 4.388214 8 C px
Vector 200 Occ=0.000000D+00 E= 1.494223D+00
MO Center= -1.6D-01, 7.7D-02, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.905183 8 C s 130 8.648150 5 C s
271 7.623265 10 C s 275 -6.009161 10 C s
242 -5.536705 9 C s 131 5.485185 5 C px
213 5.312396 8 C s 155 4.953824 6 C s
160 -4.353233 6 C px 248 -4.239202 9 C py
Vector 201 Occ=0.000000D+00 E= 1.502376D+00
MO Center= -9.2D-01, -7.9D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.827105 5 C s 271 -20.032956 10 C s
155 -15.558115 6 C s 68 -14.224428 3 C s
39 13.160357 2 C s 242 11.741596 9 C s
184 11.318241 7 C s 43 9.935370 2 C s
130 -9.074823 5 C s 213 -8.021889 8 C s
Vector 202 Occ=0.000000D+00 E= 1.508706D+00
MO Center= -4.8D-01, -9.3D-01, 2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.168152 7 C s 271 -7.720112 10 C s
10 -6.196940 1 O s 131 -6.079389 5 C px
39 -6.026946 2 C s 43 -5.632785 2 C s
277 4.709379 10 C py 130 -4.602408 5 C s
159 4.591933 6 C s 35 4.488460 2 C s
Vector 203 Occ=0.000000D+00 E= 1.536440D+00
MO Center= 2.0D+00, 6.2D-01, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.553119 8 C s 130 25.567727 5 C s
159 -16.212379 6 C s 188 -15.796295 7 C s
275 -15.170329 10 C s 131 12.616767 5 C px
218 -12.677191 8 C px 213 -11.939211 8 C s
184 10.188806 7 C s 246 -9.844437 9 C s
Vector 204 Occ=0.000000D+00 E= 1.540818D+00
MO Center= 2.8D-01, -6.2D-01, 1.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.738813 9 C s 213 -13.962107 8 C s
155 -13.574116 6 C s 271 -12.980218 10 C s
126 11.170184 5 C s 184 10.740307 7 C s
128 7.620822 5 C py 217 7.407920 8 C s
39 6.502180 2 C s 70 -5.212822 3 C py
Vector 205 Occ=0.000000D+00 E= 1.555255D+00
MO Center= 6.0D-01, 5.5D-01, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -16.366664 9 C s 43 15.679613 2 C s
155 14.714915 6 C s 131 11.966253 5 C px
184 -11.192100 7 C s 126 -9.352854 5 C s
161 8.971895 6 C py 74 8.493921 3 C py
73 6.904299 3 C px 248 -6.477544 9 C py
Vector 206 Occ=0.000000D+00 E= 1.569832D+00
MO Center= 7.1D-01, 3.8D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -12.836449 10 C s 155 12.427673 6 C s
188 11.229472 7 C s 128 -9.944745 5 C py
246 -9.275190 9 C s 184 -8.513502 7 C s
190 -8.491960 7 C py 132 -6.841464 5 C py
248 -6.460187 9 C py 242 6.302326 9 C s
Vector 207 Occ=0.000000D+00 E= 1.591467D+00
MO Center= -1.8D-01, -1.5D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.847697 2 C s 271 11.702500 10 C s
126 -9.361173 5 C s 128 8.181725 5 C py
131 5.512436 5 C px 73 5.246818 3 C px
68 5.136030 3 C s 159 -5.127758 6 C s
242 -4.745633 9 C s 188 -4.402659 7 C s
Vector 208 Occ=0.000000D+00 E= 1.608756D+00
MO Center= 5.0D-01, 7.4D-02, 6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.010217 2 C s 126 -6.651476 5 C s
217 -5.401804 8 C s 155 4.700649 6 C s
68 4.588084 3 C s 73 4.212326 3 C px
39 -3.983719 2 C s 74 3.862537 3 C py
130 -3.785519 5 C s 271 3.479292 10 C s
Vector 209 Occ=0.000000D+00 E= 1.623277D+00
MO Center= -1.0D+00, -3.8D-01, 8.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.182116 2 C s 217 9.484890 8 C s
68 -9.378806 3 C s 126 9.346013 5 C s
43 -8.120634 2 C s 130 7.920142 5 C s
35 -6.513297 2 C s 155 -6.467926 6 C s
58 -4.710833 2 C dzz 157 4.338748 6 C py
Vector 210 Occ=0.000000D+00 E= 1.672926D+00
MO Center= -8.2D-01, -3.4D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.170588 2 C s 126 -10.022653 5 C s
43 5.452739 2 C s 155 5.010085 6 C s
69 4.954019 3 C px 188 -4.452757 7 C s
184 -4.365695 7 C s 70 4.021589 3 C py
159 -3.911195 6 C s 131 3.687587 5 C px
Vector 211 Occ=0.000000D+00 E= 1.698731D+00
MO Center= 1.2D+00, 3.3D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.134458 5 C s 130 8.883725 5 C s
43 -8.551697 2 C s 68 -6.277238 3 C s
213 -6.190912 8 C s 188 -5.545441 7 C s
271 -5.468594 10 C s 72 5.265226 3 C s
242 5.272955 9 C s 218 -5.104965 8 C px
Vector 212 Occ=0.000000D+00 E= 1.739546D+00
MO Center= 9.6D-01, 2.0D-01, -7.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.132405 2 C s 242 4.161223 9 C s
188 -3.404531 7 C s 271 -3.299521 10 C s
155 -3.261745 6 C s 273 -3.219193 10 C py
246 3.188917 9 C s 219 3.131949 8 C py
126 2.971534 5 C s 127 2.976042 5 C px
Vector 213 Occ=0.000000D+00 E= 1.768994D+00
MO Center= 3.1D-01, -2.5D-01, -6.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.353420 2 C s 271 -9.080385 10 C s
127 5.326526 5 C px 242 4.611041 9 C s
126 4.430180 5 C s 70 3.697644 3 C py
128 -3.663656 5 C py 273 -3.180860 10 C py
35 -3.048443 2 C s 53 -2.739008 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.816248D+00
MO Center= -1.8D+00, -1.9D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.308606 10 C s 242 -2.773784 9 C s
39 -2.018943 2 C s 43 2.007079 2 C s
127 -1.646685 5 C px 86 1.462776 3 C dyz
140 1.446250 5 C dxx 142 1.420146 5 C dxz
84 1.405536 3 C dxz 155 1.321035 6 C s
Vector 215 Occ=0.000000D+00 E= 1.864063D+00
MO Center= 3.7D-01, 1.7D-01, -2.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.601890 2 C s 128 3.900590 5 C py
272 -3.556933 10 C px 215 -3.261486 8 C py
141 -3.178870 5 C dxy 243 -3.080088 9 C px
185 3.060387 7 C px 286 2.896320 10 C dxy
199 2.842883 7 C dxy 228 -2.804090 8 C dxy
Vector 216 Occ=0.000000D+00 E= 1.899421D+00
MO Center= -1.1D+00, -3.5D-01, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.553209 2 C s 246 -3.935261 9 C s
69 3.435985 3 C px 126 -2.710985 5 C s
72 2.384598 3 C s 127 2.353082 5 C px
128 2.306611 5 C py 130 2.288830 5 C s
57 2.026820 2 C dyz 82 2.030364 3 C dxx
Vector 217 Occ=0.000000D+00 E= 1.921838D+00
MO Center= -3.7D-01, 2.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.947227 6 C s 39 -6.776868 2 C s
184 -6.468862 7 C s 170 5.316812 6 C dxy
199 3.937477 7 C dxy 43 -3.720591 2 C s
156 3.639199 6 C px 213 3.653829 8 C s
127 -3.579753 5 C px 185 3.505479 7 C px
Vector 218 Occ=0.000000D+00 E= 1.980964D+00
MO Center= 1.2D+00, 2.6D-02, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.568081 8 C s 242 -5.580222 9 C s
257 -4.724462 9 C dxy 228 -4.414919 8 C dxy
217 4.362043 8 C s 244 -2.937786 9 C py
215 -2.638519 8 C py 72 -2.227467 3 C s
230 2.213189 8 C dyy 275 -2.199175 10 C s
Vector 219 Occ=0.000000D+00 E= 1.986692D+00
MO Center= 4.2D-01, 1.5D-01, -5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.123247 8 C s 213 4.648051 8 C s
126 -2.968080 5 C s 127 2.719006 5 C px
184 -2.496297 7 C s 69 2.431288 3 C px
68 2.405023 3 C s 230 2.402585 8 C dyy
275 -2.286567 10 C s 159 -2.000400 6 C s
Vector 220 Occ=0.000000D+00 E= 2.003298D+00
MO Center= 7.3D-01, 6.5D-01, -4.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.433925 7 C s 39 5.031922 2 C s
155 3.295924 6 C s 198 -3.195179 7 C dxx
70 3.029862 3 C py 271 -3.009742 10 C s
213 2.865207 8 C s 43 2.840677 2 C s
286 2.690625 10 C dxy 128 -2.634934 5 C py
Vector 221 Occ=0.000000D+00 E= 2.032529D+00
MO Center= 5.3D-01, 3.0D-01, -1.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.514700 7 C s 242 8.276762 9 C s
271 -7.781831 10 C s 213 -7.401386 8 C s
155 -7.188438 6 C s 126 5.787717 5 C s
257 5.147598 9 C dxy 127 4.780762 5 C px
286 4.342572 10 C dxy 214 4.000680 8 C px
Vector 222 Occ=0.000000D+00 E= 2.094031D+00
MO Center= 4.0D-01, 1.1D-01, -6.3D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.787859 9 C s 213 7.161666 8 C s
184 -7.050026 7 C s 267 6.820504 10 C s
68 -6.476926 3 C s 140 -6.300137 5 C dxx
151 6.274187 6 C s 39 5.854219 2 C s
122 -5.779123 5 C s 169 5.781577 6 C dxx
Vector 223 Occ=0.000000D+00 E= 2.131078D+00
MO Center= -1.5D+00, -2.6D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.060172 5 C dxy 83 3.353584 3 C dxy
69 -2.934943 3 C px 97 -2.245290 4 O s
246 2.079188 9 C s 292 -2.005754 11 H s
43 -1.985623 2 C s 155 1.786767 6 C s
170 1.793512 6 C dxy 131 -1.609257 5 C px
Vector 224 Occ=0.000000D+00 E= 2.170203D+00
MO Center= -1.8D+00, -1.0D+00, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.335846 2 C s 83 -3.463819 3 C dxy
141 -3.321374 5 C dxy 74 2.477322 3 C py
55 2.417741 2 C dxz 242 2.402201 9 C s
292 2.318518 11 H s 130 -2.238119 5 C s
286 2.213823 10 C dxy 362 -2.112870 18 H s
Vector 225 Occ=0.000000D+00 E= 2.200473D+00
MO Center= -2.0D-01, -2.0D-01, 4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 9.148440 6 C dxy 155 7.212109 6 C s
126 -7.022994 5 C s 322 5.833933 14 H s
184 -5.615904 7 C s 143 -5.244867 5 C dyy
271 5.248630 10 C s 285 4.523304 10 C dxx
213 4.394503 8 C s 10 -4.308890 1 O s
Vector 226 Occ=0.000000D+00 E= 2.237589D+00
MO Center= -1.9D+00, -9.1D-01, 1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.196979 2 C s 130 -6.010575 5 C s
217 -4.749348 8 C s 10 -4.601913 1 O s
74 4.511258 3 C py 288 4.239605 10 C dyy
170 -4.187873 6 C dxy 362 -4.122606 18 H s
140 -3.932167 5 C dxx 271 -3.950063 10 C s
Vector 227 Occ=0.000000D+00 E= 2.289659D+00
MO Center= 7.8D-01, 5.4D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.463692 7 C dyy 332 -11.168926 15 H s
184 -9.378401 7 C s 227 -8.375937 8 C dxx
180 8.087135 7 C s 342 7.825326 16 H s
322 7.524024 14 H s 170 7.071487 6 C dxy
213 6.591579 8 C s 155 6.063776 6 C s
Vector 228 Occ=0.000000D+00 E= 2.303017D+00
MO Center= 1.0D+00, -1.5D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.794803 9 C dxy 352 13.368426 17 H s
227 12.218717 8 C dxx 342 -12.114020 16 H s
242 11.801731 9 C s 213 -11.692991 8 C s
362 -8.983928 18 H s 238 -8.753007 9 C s
288 8.700897 10 C dyy 209 7.968154 8 C s
Vector 229 Occ=0.000000D+00 E= 2.354162D+00
MO Center= -1.7D+00, -8.5D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.970262 8 C s 257 -7.446999 9 C dxy
126 -6.888378 5 C s 271 6.719830 10 C s
39 -6.685065 2 C s 342 6.582259 16 H s
227 -6.455623 8 C dxx 242 -6.409001 9 C s
170 6.267273 6 C dxy 184 -6.220998 7 C s
Vector 230 Occ=0.000000D+00 E= 2.418217D+00
MO Center= -2.0D+00, -1.0D+00, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.423687 1 O s 292 -6.580142 11 H s
271 5.099747 10 C s 39 -4.820891 2 C s
257 -4.722221 9 C dxy 352 -4.085146 17 H s
83 -4.030985 3 C dxy 288 -4.039467 10 C dyy
362 3.907061 18 H s 12 3.812799 1 O py
Vector 231 Occ=0.000000D+00 E= 2.593435D+00
MO Center= -1.8D+00, 5.0D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.800077 4 O s 70 -6.718398 3 C py
271 5.731818 10 C s 128 4.694194 5 C py
101 4.464574 4 O s 98 4.189059 4 O px
68 -4.145739 3 C s 69 3.862171 3 C px
39 -3.724084 2 C s 99 -3.726411 4 O py
Vector 232 Occ=0.000000D+00 E= 2.611313D+00
MO Center= -4.4D-01, -1.7D-02, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.440824 2 C s 170 -4.490465 6 C dxy
74 4.298069 3 C py 141 -4.266001 5 C dxy
130 -3.867036 5 C s 155 -3.850416 6 C s
332 3.403733 15 H s 322 -3.297439 14 H s
184 2.973722 7 C s 201 -2.890815 7 C dyy
Vector 233 Occ=0.000000D+00 E= 2.631029D+00
MO Center= 5.0D-01, 4.8D-01, -2.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.481596 2 C s 74 5.078913 3 C py
141 -3.867681 5 C dxy 170 -3.649988 6 C dxy
73 3.463930 3 C px 97 -2.871901 4 O s
322 -2.881086 14 H s 332 2.767327 15 H s
130 -2.694827 5 C s 82 2.655619 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.676177D+00
MO Center= -1.0D+00, -8.1D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.821126 2 C s 217 -5.272823 8 C s
74 5.143581 3 C py 73 4.242973 3 C px
246 -3.710788 9 C s 276 3.251889 10 C px
97 -2.744697 4 O s 126 2.496781 5 C s
131 2.340934 5 C px 161 2.305589 6 C py
Vector 235 Occ=0.000000D+00 E= 2.742633D+00
MO Center= -1.2D+00, -5.6D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.362132 8 C s 72 -3.611643 3 C s
246 3.251974 9 C s 276 -3.153321 10 C px
39 2.466520 2 C s 160 -2.335629 6 C px
73 -2.092586 3 C px 292 2.096790 11 H s
188 1.960563 7 C s 131 -1.942995 5 C px
Vector 236 Occ=0.000000D+00 E= 2.782872D+00
MO Center= 2.1D+00, 6.4D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.204606 9 C pz 183 1.171029 7 C pz
237 0.890649 9 C pz 179 -0.867985 7 C pz
43 0.757591 2 C s 231 -0.721798 8 C dyz
246 -0.503358 9 C s 155 -0.486662 6 C s
213 -0.470806 8 C s 131 0.450442 5 C px
Vector 237 Occ=0.000000D+00 E= 2.790674D+00
MO Center= 2.1D+00, 6.5D-01, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.365337 8 C pz 43 -1.014615 2 C s
208 -1.002089 8 C pz 130 0.821562 5 C s
72 0.724047 3 C s 154 -0.723639 6 C pz
270 -0.688617 10 C pz 188 -0.539595 7 C s
150 0.530755 6 C pz 200 -0.527131 7 C dxz
Vector 238 Occ=0.000000D+00 E= 2.812325D+00
MO Center= 2.3D+00, 7.0D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.001669 2 C s 68 4.656375 3 C s
127 4.618557 5 C px 126 -4.353079 5 C s
246 -4.367531 9 C s 352 -4.103582 17 H s
332 -3.755758 15 H s 131 3.679747 5 C px
217 -3.615049 8 C s 69 2.983556 3 C px
Vector 239 Occ=0.000000D+00 E= 2.847773D+00
MO Center= 6.0D-01, 1.7D-01, -2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.160923 2 C s 130 -2.211347 5 C s
72 -1.725517 3 C s 188 1.373049 7 C s
68 1.275059 3 C s 270 1.134806 10 C pz
154 -1.124231 6 C pz 14 -1.118309 1 O s
97 -0.973002 4 O s 160 -0.939641 6 C px
Vector 240 Occ=0.000000D+00 E= 2.858742D+00
MO Center= -1.0D+00, -5.2D-01, 7.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.604261 2 C s 39 2.585036 2 C s
130 -2.520211 5 C s 188 1.975979 7 C s
97 -1.938742 4 O s 302 -1.942002 12 H s
72 -1.790790 3 C s 70 1.755635 3 C py
74 1.396944 3 C py 292 1.359985 11 H s
Vector 241 Occ=0.000000D+00 E= 2.897355D+00
MO Center= 1.2D+00, 3.4D-01, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -3.642349 18 H s 188 3.504281 7 C s
322 3.242425 14 H s 332 2.894642 15 H s
43 2.728631 2 C s 246 -2.719685 9 C s
352 -2.602523 17 H s 273 -2.090395 10 C py
219 -1.829825 8 C py 186 -1.683555 7 C py
Vector 242 Occ=0.000000D+00 E= 2.906329D+00
MO Center= 1.8D-01, 2.5D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.544652 2 C s 217 -1.257950 8 C s
67 1.240276 3 C pz 125 -0.929106 5 C pz
73 0.868305 3 C px 246 -0.870349 9 C s
63 -0.828814 3 C pz 276 0.832807 10 C px
74 0.808754 3 C py 131 0.765332 5 C px
Vector 243 Occ=0.000000D+00 E= 2.978661D+00
MO Center= 6.0D-02, -5.3D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.825852 2 C s 271 -5.375554 10 C s
97 -3.882465 4 O s 126 3.587062 5 C s
155 -3.358741 6 C s 312 3.325670 13 H s
127 2.956843 5 C px 131 2.929271 5 C px
273 -2.786100 10 C py 302 2.717466 12 H s
Vector 244 Occ=0.000000D+00 E= 2.998854D+00
MO Center= 8.6D-01, 4.5D-01, -2.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 4.641129 16 H s 213 4.575951 8 C s
242 -4.058320 9 C s 214 -3.761589 8 C px
130 2.822685 5 C s 227 -2.601244 8 C dxx
209 -2.389593 8 C s 184 -2.374896 7 C s
352 -2.306010 17 H s 43 -2.203395 2 C s
Vector 245 Occ=0.000000D+00 E= 3.040898D+00
MO Center= 1.2D+00, 1.9D-01, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.574127 9 C s 271 2.478402 10 C s
131 -2.245368 5 C px 39 -2.211360 2 C s
130 -2.090195 5 C s 127 -1.941919 5 C px
70 -1.884549 3 C py 141 1.614401 5 C dxy
159 1.576320 6 C s 72 -1.543596 3 C s
Vector 246 Occ=0.000000D+00 E= 3.053365D+00
MO Center= 1.1D+00, 5.3D-01, -7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.038189 2 C s 42 0.936783 2 C pz
131 0.912843 5 C px 242 -0.854407 9 C s
246 -0.855776 9 C s 73 0.846552 3 C px
74 0.807536 3 C py 271 0.807170 10 C s
217 -0.793155 8 C s 312 -0.769962 13 H s
Vector 247 Occ=0.000000D+00 E= 3.063572D+00
MO Center= 1.2D+00, 3.6D-01, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.628227 6 C s 184 -5.800619 7 C s
242 3.989102 9 C s 322 4.006574 14 H s
186 3.958990 7 C py 332 -3.598491 15 H s
97 3.536393 4 O s 157 -3.397326 6 C py
156 3.304636 6 C px 352 3.158718 17 H s
Vector 248 Occ=0.000000D+00 E= 3.071246D+00
MO Center= 3.8D-01, 4.5D-02, -7.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.006869 10 C s 362 3.350792 18 H s
242 -3.092550 9 C s 273 2.857779 10 C py
127 -2.338093 5 C px 267 -2.340669 10 C s
126 -2.196872 5 C s 332 2.179615 15 H s
288 -2.039629 10 C dyy 68 -1.938477 3 C s
Vector 249 Occ=0.000000D+00 E= 3.103320D+00
MO Center= 2.2D-01, 3.0D-02, 3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.882289 2 C s 39 3.856666 2 C s
127 3.256912 5 C px 97 3.124203 4 O s
213 2.734887 8 C s 217 2.625164 8 C s
246 -2.610883 9 C s 68 2.585200 3 C s
342 2.569277 16 H s 131 2.537861 5 C px
Vector 250 Occ=0.000000D+00 E= 3.131174D+00
MO Center= 1.5D+00, 4.7D-01, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.879243 2 C s 125 -0.900597 5 C pz
212 0.883569 8 C pz 14 -0.842776 1 O s
10 0.831326 1 O s 241 -0.823186 9 C pz
183 -0.816354 7 C pz 270 0.819983 10 C pz
202 0.811234 7 C dyz 154 0.800404 6 C pz
Vector 251 Occ=0.000000D+00 E= 3.161546D+00
MO Center= -1.1D+00, -8.9D-01, 5.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.167102 2 C s 10 5.304231 1 O s
14 -4.505747 1 O s 130 -4.245517 5 C s
271 4.158275 10 C s 242 -2.964413 9 C s
184 -2.746257 7 C s 127 -2.717195 5 C px
69 -2.591996 3 C px 302 2.463186 12 H s
Vector 252 Occ=0.000000D+00 E= 3.187017D+00
MO Center= 5.0D-01, -1.2D-01, -2.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.749682 7 C s 43 3.079155 2 C s
10 2.967631 1 O s 217 -2.585592 8 C s
155 -2.556846 6 C s 242 2.394441 9 C s
14 -2.116869 1 O s 271 -1.926471 10 C s
156 -1.667498 6 C px 214 1.663924 8 C px
Vector 253 Occ=0.000000D+00 E= 3.198809D+00
MO Center= -7.5D-01, -5.0D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.843616 4 O s 43 3.283025 2 C s
39 -2.707261 2 C s 312 2.709811 13 H s
10 2.345587 1 O s 74 1.936474 3 C py
70 -1.768845 3 C py 101 -1.610485 4 O s
155 -1.546660 6 C s 83 -1.477890 3 C dxy
Vector 254 Occ=0.000000D+00 E= 3.227982D+00
MO Center= -1.7D+00, -2.2D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.154504 4 O s 10 -3.486742 1 O s
213 -2.616161 8 C s 101 -2.540716 4 O s
72 2.327023 3 C s 116 -2.157863 4 O dzz
114 -2.072514 4 O dyy 111 -2.019365 4 O dxx
14 1.983927 1 O s 155 -1.908447 6 C s
Vector 255 Occ=0.000000D+00 E= 3.255621D+00
MO Center= 9.5D-01, 3.4D-01, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.036966 10 C s 126 3.843649 5 C s
213 -3.736500 8 C s 72 2.936882 3 C s
217 -2.416742 8 C s 352 2.368448 17 H s
273 -2.330848 10 C py 130 2.194719 5 C s
246 -2.186278 9 C s 97 2.159053 4 O s
Vector 256 Occ=0.000000D+00 E= 3.277518D+00
MO Center= 1.5D+00, 5.7D-01, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.239256 10 C s 242 -1.765111 9 C s
217 1.736196 8 C s 126 -1.720623 5 C s
213 1.538389 8 C s 39 -1.086743 2 C s
362 1.043063 18 H s 155 1.034830 6 C s
288 -1.014587 10 C dyy 352 -0.981493 17 H s
Vector 257 Occ=0.000000D+00 E= 3.282738D+00
MO Center= 1.4D+00, 5.5D-01, -9.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.310960 8 C s 184 5.819793 7 C s
242 5.132883 9 C s 271 -3.304492 10 C s
130 -3.156036 5 C s 275 2.774675 10 C s
39 -2.648235 2 C s 342 -2.639616 16 H s
214 2.592268 8 C px 131 -2.513993 5 C px
Vector 258 Occ=0.000000D+00 E= 3.296600D+00
MO Center= 1.5D+00, 1.7D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.201786 7 C s 217 2.084437 8 C s
39 2.008867 2 C s 130 1.574621 5 C s
10 -1.451897 1 O s 242 -1.450475 9 C s
126 1.331927 5 C s 43 -1.161245 2 C s
70 1.165084 3 C py 272 1.110415 10 C px
Vector 259 Occ=0.000000D+00 E= 3.316646D+00
MO Center= 7.3D-01, 4.0D-01, -3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.271732 9 C s 126 -0.959272 5 C s
138 0.874708 5 C dyz 80 0.844174 3 C dyz
225 -0.832211 8 C dyz 173 0.671992 6 C dyz
167 -0.668166 6 C dyz 57 0.613847 2 C dyz
312 0.594319 13 H s 130 -0.589018 5 C s
Vector 260 Occ=0.000000D+00 E= 3.319631D+00
MO Center= 7.7D-01, 1.5D-01, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.185648 9 C s 126 -4.486913 5 C s
10 -2.892458 1 O s 184 -2.674327 7 C s
97 -2.364206 4 O s 215 2.322959 8 C py
246 -2.260436 9 C s 70 2.239230 3 C py
155 -2.213279 6 C s 157 -2.076740 6 C py
Vector 261 Occ=0.000000D+00 E= 3.354610D+00
MO Center= 4.5D-01, 6.1D-02, -2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.940789 1 O s 39 -1.352588 2 C s
43 1.163130 2 C s 271 1.139993 10 C s
78 0.983356 3 C dxz 14 -0.958559 1 O s
217 0.858516 8 C s 155 -0.839905 6 C s
127 -0.783729 5 C px 213 0.772352 8 C s
Vector 262 Occ=0.000000D+00 E= 3.369581D+00
MO Center= 1.3D+00, 3.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.854308 1 O s 131 1.778600 5 C px
188 -1.750836 7 C s 130 1.708984 5 C s
72 1.639427 3 C s 43 1.586509 2 C s
184 1.403320 7 C s 247 1.284228 9 C px
267 1.164403 10 C s 277 -1.148220 10 C py
Vector 263 Occ=0.000000D+00 E= 3.377750D+00
MO Center= 1.4D+00, 4.5D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.355409 10 C s 155 6.824573 6 C s
128 -5.230860 5 C py 43 -3.633901 2 C s
157 -3.478661 6 C py 10 -3.292960 1 O s
273 -3.241761 10 C py 188 -3.192655 7 C s
186 3.113091 7 C py 246 3.038458 9 C s
Vector 264 Occ=0.000000D+00 E= 3.390262D+00
MO Center= 7.6D-01, 1.1D-01, -5.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.660078 10 C s 131 -3.547953 5 C px
126 3.319669 5 C s 130 -3.110161 5 C s
10 -2.723488 1 O s 190 -2.692776 7 C py
188 2.647363 7 C s 43 -2.600149 2 C s
242 -2.597919 9 C s 159 2.409177 6 C s
Vector 265 Occ=0.000000D+00 E= 3.403184D+00
MO Center= 1.5D+00, 4.2D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.802066 8 C s 130 5.270131 5 C s
126 4.449708 5 C s 127 4.227071 5 C px
218 -3.812746 8 C px 273 -3.605400 10 C py
43 -3.578360 2 C s 155 -2.981449 6 C s
271 -2.882405 10 C s 188 -2.742965 7 C s
Vector 266 Occ=0.000000D+00 E= 3.413637D+00
MO Center= -8.5D-02, -8.7D-02, 9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.863987 5 C s 155 2.625010 6 C s
213 -2.121276 8 C s 217 -2.038264 8 C s
128 -1.849229 5 C py 39 -1.831285 2 C s
97 -1.707595 4 O s 131 -1.647985 5 C px
322 -1.430731 14 H s 248 1.355143 9 C py
Vector 267 Occ=0.000000D+00 E= 3.430155D+00
MO Center= -1.7D-02, -4.3D-02, 7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.136815 8 C s 130 3.894322 5 C s
10 -3.740617 1 O s 242 -3.705067 9 C s
43 -3.158914 2 C s 39 2.645649 2 C s
127 2.409933 5 C px 72 2.366356 3 C s
161 2.280768 6 C py 362 2.106904 18 H s
Vector 268 Occ=0.000000D+00 E= 3.455456D+00
MO Center= -2.3D-01, -3.4D-01, 8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.463429 2 C s 43 3.346579 2 C s
217 -3.027737 8 C s 68 -2.452843 3 C s
276 1.764997 10 C px 213 -1.723756 8 C s
70 1.611985 3 C py 41 1.536285 2 C py
130 -1.516035 5 C s 188 1.443786 7 C s
Vector 269 Occ=0.000000D+00 E= 3.465256D+00
MO Center= -3.0D-01, -6.0D-01, 9.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.558500 8 C s 43 -5.518609 2 C s
68 5.445889 3 C s 39 -5.257130 2 C s
130 4.506621 5 C s 155 -3.909245 6 C s
70 -3.284924 3 C py 276 -3.209327 10 C px
126 -2.722615 5 C s 128 2.674364 5 C py
Vector 270 Occ=0.000000D+00 E= 3.492717D+00
MO Center= 1.1D+00, 4.5D-02, -8.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.080415 7 C s 213 -6.322852 8 C s
271 -4.964274 10 C s 126 3.883488 5 C s
352 3.493345 17 H s 322 -3.429732 14 H s
68 -3.397838 3 C s 257 3.374084 9 C dxy
156 -3.291617 6 C px 332 3.286687 15 H s
Vector 271 Occ=0.000000D+00 E= 3.495344D+00
MO Center= 1.2D+00, 1.7D-01, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.798736 5 C s 271 -5.264794 10 C s
246 -4.637191 9 C s 72 4.446130 3 C s
242 4.158298 9 C s 127 4.116790 5 C px
217 3.476380 8 C s 188 -3.213749 7 C s
131 3.005857 5 C px 273 -2.911430 10 C py
Vector 272 Occ=0.000000D+00 E= 3.531600D+00
MO Center= 7.2D-01, 1.3D-01, -2.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.024276 3 C s 126 -2.530111 5 C s
271 2.040996 10 C s 39 -1.958422 2 C s
213 1.870718 8 C s 184 -1.619381 7 C s
242 -1.444348 9 C s 352 -1.420273 17 H s
332 -1.258568 15 H s 130 1.095297 5 C s
Vector 273 Occ=0.000000D+00 E= 3.540606D+00
MO Center= 9.7D-01, 1.5D-01, -8.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.470374 10 C s 128 3.658177 5 C py
242 -3.607309 9 C s 126 -3.380100 5 C s
213 3.031725 8 C s 184 -2.985376 7 C s
352 -2.661482 17 H s 267 -2.250938 10 C s
238 2.197063 9 C s 10 2.185784 1 O s
Vector 274 Occ=0.000000D+00 E= 3.542381D+00
MO Center= 1.2D+00, 3.2D-01, -7.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.899311 10 C s 126 -4.027814 5 C s
68 3.283867 3 C s 128 3.152411 5 C py
242 -3.069449 9 C s 10 2.609579 1 O s
184 -2.574249 7 C s 352 -2.523405 17 H s
342 2.371965 16 H s 257 -2.206744 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.563626D+00
MO Center= 7.5D-01, -1.9D-01, -4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.237588 8 C s 155 2.127952 6 C s
312 -1.912361 13 H s 38 1.750137 2 C pz
126 -1.637587 5 C s 302 1.410029 12 H s
68 1.342414 3 C s 57 -1.299688 2 C dyz
184 -1.291630 7 C s 242 -1.240136 9 C s
Vector 276 Occ=0.000000D+00 E= 3.577830D+00
MO Center= 5.1D-01, 2.7D-01, 5.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.529328 9 C s 271 -4.131268 10 C s
72 -3.362447 3 C s 131 -3.301323 5 C px
213 -3.221481 8 C s 43 -3.196543 2 C s
332 2.869406 15 H s 188 2.692229 7 C s
97 -2.657141 4 O s 246 2.622826 9 C s
Vector 277 Occ=0.000000D+00 E= 3.589843D+00
MO Center= 4.4D-01, 9.3D-02, 2.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.705122 6 C s 126 -5.402831 5 C s
128 -3.884455 5 C py 170 2.888183 6 C dxy
242 -2.725883 9 C s 184 -2.442074 7 C s
332 -2.340594 15 H s 362 2.318286 18 H s
201 2.280517 7 C dyy 227 -2.204189 8 C dxx
Vector 278 Occ=0.000000D+00 E= 3.602549D+00
MO Center= 4.7D-01, -7.6D-02, 3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.684610 8 C s 184 -2.674602 7 C s
312 -2.606168 13 H s 39 2.508791 2 C s
246 -2.079764 9 C s 131 2.054878 5 C px
43 1.793553 2 C s 242 -1.782776 9 C s
342 -1.773982 16 H s 72 1.753663 3 C s
Vector 279 Occ=0.000000D+00 E= 3.612668D+00
MO Center= 8.1D-01, 4.6D-02, -3.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.224126 6 C s 128 -6.707364 5 C py
184 -4.739458 7 C s 97 -4.346160 4 O s
271 -3.732449 10 C s 70 3.674519 3 C py
213 2.789856 8 C s 69 -2.772161 3 C px
170 2.221715 6 C dxy 362 2.227137 18 H s
Vector 280 Occ=0.000000D+00 E= 3.625487D+00
MO Center= -2.3D-01, -6.6D-02, 8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.416809 6 C s 126 -3.698336 5 C s
43 3.028489 2 C s 39 2.246925 2 C s
128 -2.209370 5 C py 184 -2.119241 7 C s
74 1.998682 3 C py 55 1.844552 2 C dxz
217 -1.718643 8 C s 170 1.619060 6 C dxy
Vector 281 Occ=0.000000D+00 E= 3.633629D+00
MO Center= 6.9D-02, -2.5D-01, 6.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.885323 5 C s 43 -3.042995 2 C s
302 -2.746745 12 H s 74 -2.348358 3 C py
213 2.343754 8 C s 217 2.000780 8 C s
130 1.931578 5 C s 55 -1.824300 2 C dxz
40 1.633573 2 C px 73 -1.625771 3 C px
Vector 282 Occ=0.000000D+00 E= 3.664680D+00
MO Center= -9.2D-01, -8.3D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.458535 10 C s 242 -4.169538 9 C s
155 4.055204 6 C s 126 -3.703702 5 C s
39 -3.216433 2 C s 332 -3.228287 15 H s
342 3.109118 16 H s 201 2.723111 7 C dyy
227 -2.651719 8 C dxx 14 2.519305 1 O s
Vector 283 Occ=0.000000D+00 E= 3.694323D+00
MO Center= 1.2D+00, 3.7D-01, -9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.189745 8 C s 217 -3.596168 8 C s
39 -3.384489 2 C s 130 -3.182077 5 C s
242 -2.909454 9 C s 246 2.530808 9 C s
141 -2.121391 5 C dxy 68 2.098386 3 C s
169 -2.078161 6 C dxx 244 -1.971677 9 C py
Vector 284 Occ=0.000000D+00 E= 3.714831D+00
MO Center= 7.0D-01, 1.5D-01, -1.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.540395 8 C s 155 5.349771 6 C s
242 -5.108769 9 C s 184 -4.608211 7 C s
126 -4.415832 5 C s 271 3.896830 10 C s
217 -3.512630 8 C s 157 -2.595486 6 C py
186 2.220896 7 C py 273 2.134680 10 C py
Vector 285 Occ=0.000000D+00 E= 3.723293D+00
MO Center= -1.4D-01, -5.0D-01, 4.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.098077 8 C s 68 2.696149 3 C s
242 -2.659658 9 C s 199 -2.480096 7 C dxy
246 2.056024 9 C s 272 1.886025 10 C px
43 -1.749620 2 C s 188 -1.650928 7 C s
127 1.586423 5 C px 70 1.534984 3 C py
Vector 286 Occ=0.000000D+00 E= 3.738896D+00
MO Center= 2.7D-02, -9.9D-02, 2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.302805 6 C s 68 7.122719 3 C s
127 6.287750 5 C px 43 6.206330 2 C s
184 6.044204 7 C s 213 -5.940076 8 C s
242 4.784927 9 C s 271 -4.381099 10 C s
69 3.686816 3 C px 273 -3.680734 10 C py
Vector 287 Occ=0.000000D+00 E= 3.745225D+00
MO Center= 2.1D-01, 9.1D-02, 2.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.998884 5 C s 155 -5.607098 6 C s
184 4.726283 7 C s 257 -4.683225 9 C dxy
213 -4.643150 8 C s 43 -4.422229 2 C s
242 3.862458 9 C s 271 -3.283607 10 C s
74 -2.914260 3 C py 170 2.876632 6 C dxy
Vector 288 Occ=0.000000D+00 E= 3.759225D+00
MO Center= 8.8D-01, 2.2D-01, -4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.658636 5 C s 155 -6.392991 6 C s
242 5.495179 9 C s 213 -5.418825 8 C s
184 5.289898 7 C s 43 -4.282100 2 C s
271 -3.859460 10 C s 257 -3.586739 9 C dxy
170 2.845763 6 C dxy 74 -2.804722 3 C py
Vector 289 Occ=0.000000D+00 E= 3.772367D+00
MO Center= 1.1D+00, 1.6D-02, -9.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.970168 7 C s 246 -6.956992 9 C s
219 -5.698480 8 C py 126 -5.087757 5 C s
68 4.398139 3 C s 275 -4.379042 10 C s
271 4.262995 10 C s 128 3.895037 5 C py
248 -3.879279 9 C py 217 3.632435 8 C s
Vector 290 Occ=0.000000D+00 E= 3.839999D+00
MO Center= -1.5D+00, -4.4D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.282266 7 C s 242 -10.131507 9 C s
155 9.762789 6 C s 213 9.651227 8 C s
271 9.142158 10 C s 126 -8.352485 5 C s
68 -5.350932 3 C s 217 5.370805 8 C s
257 4.836130 9 C dxy 186 4.564360 7 C py
Vector 291 Occ=0.000000D+00 E= 3.842064D+00
MO Center= -8.2D-01, -1.3D-01, 9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.728407 8 C s 68 -4.785162 3 C s
184 -4.133382 7 C s 155 3.291829 6 C s
213 3.286255 8 C s 72 -3.245321 3 C s
242 -3.244306 9 C s 276 -2.783235 10 C px
275 -2.707531 10 C s 246 2.557272 9 C s
Vector 292 Occ=0.000000D+00 E= 3.862194D+00
MO Center= -1.2D-01, -6.4D-02, 2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.031721 10 C s 126 14.352660 5 C s
213 -12.131568 8 C s 242 11.840230 9 C s
155 -11.642821 6 C s 184 11.698908 7 C s
127 8.821438 5 C px 273 -7.078370 10 C py
257 -6.420315 9 C dxy 214 5.386504 8 C px
Vector 293 Occ=0.000000D+00 E= 3.930598D+00
MO Center= 8.6D-01, -1.5D-01, -4.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.741681 10 C s 126 -3.515176 5 C s
242 -3.355625 9 C s 213 2.632438 8 C s
127 -2.310211 5 C px 184 -2.207366 7 C s
273 2.073400 10 C py 141 -2.059903 5 C dxy
83 -2.004356 3 C dxy 70 -1.875108 3 C py
Vector 294 Occ=0.000000D+00 E= 3.939011D+00
MO Center= 8.0D-01, -4.2D-01, -5.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.846637 10 C s 126 -3.493870 5 C s
242 -3.251878 9 C s 141 -2.523448 5 C dxy
184 -2.318318 7 C s 213 2.264462 8 C s
322 -2.214082 14 H s 267 -2.201274 10 C s
170 -2.161384 6 C dxy 83 -2.012565 3 C dxy
Vector 295 Occ=0.000000D+00 E= 3.950033D+00
MO Center= 5.9D-01, -4.8D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -1.661684 14 H s 169 1.604055 6 C dxx
228 1.606169 8 C dxy 286 -1.494217 10 C dxy
185 1.283093 7 C px 256 1.271787 9 C dxx
188 -1.189676 7 C s 126 -1.097242 5 C s
155 1.052875 6 C s 362 1.057478 18 H s
Vector 296 Occ=0.000000D+00 E= 3.969882D+00
MO Center= 1.1D+00, 3.0D-01, -7.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.412708 5 C dxy 128 3.139313 5 C py
272 -2.748910 10 C px 286 -2.637518 10 C dxy
157 2.481596 6 C py 43 -2.321371 2 C s
243 -2.114093 9 C px 246 2.123141 9 C s
201 2.058915 7 C dyy 242 1.873134 9 C s
Vector 297 Occ=0.000000D+00 E= 3.976343D+00
MO Center= 1.7D+00, 7.2D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.873419 5 C s 271 -2.864397 10 C s
141 2.218184 5 C dxy 130 -2.021026 5 C s
242 1.804693 9 C s 201 1.694018 7 C dyy
288 1.634990 10 C dyy 188 1.585758 7 C s
332 -1.541431 15 H s 68 -1.478862 3 C s
Vector 298 Occ=0.000000D+00 E= 3.992799D+00
MO Center= 1.9D+00, 6.9D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.838120 5 C s 271 -1.577416 10 C s
68 -1.301843 3 C s 288 1.100432 10 C dyy
130 -1.022635 5 C s 362 -0.972121 18 H s
267 0.920498 10 C s 352 0.845093 17 H s
188 0.787532 7 C s 39 0.780027 2 C s
Vector 299 Occ=0.000000D+00 E= 3.998077D+00
MO Center= 1.9D-01, -6.2D-01, 3.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.999228 10 C s 126 -4.867436 5 C s
362 3.843601 18 H s 288 -3.779430 10 C dyy
267 -3.403094 10 C s 83 -3.248212 3 C dxy
39 -3.149111 2 C s 188 -3.057979 7 C s
128 2.754644 5 C py 130 2.744126 5 C s
Vector 300 Occ=0.000000D+00 E= 4.017971D+00
MO Center= 1.4D+00, 1.4D+00, -5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.417470 6 C s 128 -1.059426 5 C py
362 -1.029607 18 H s 184 -1.022555 7 C s
272 0.907614 10 C px 288 0.910421 10 C dyy
83 0.778905 3 C dxy 267 0.748959 10 C s
271 -0.747801 10 C s 213 0.731601 8 C s
Vector 301 Occ=0.000000D+00 E= 4.021660D+00
MO Center= -2.0D-01, -1.1D+00, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.857652 6 C s 68 2.860194 3 C s
130 2.583597 5 C s 128 -2.489083 5 C py
246 -2.472638 9 C s 126 -2.429839 5 C s
72 1.967239 3 C s 184 -1.947186 7 C s
272 1.636768 10 C px 362 -1.595540 18 H s
Vector 302 Occ=0.000000D+00 E= 4.060473D+00
MO Center= -1.1D-01, -1.9D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.191928 6 C s 126 5.832785 5 C s
184 4.451621 7 C s 246 4.290393 9 C s
72 -3.355332 3 C s 130 -3.366208 5 C s
68 -3.215677 3 C s 332 3.199673 15 H s
170 -3.021742 6 C dxy 131 -2.962472 5 C px
Vector 303 Occ=0.000000D+00 E= 4.077874D+00
MO Center= 3.2D-01, -4.6D-02, -9.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.971884 2 C s 213 -3.202056 8 C s
209 2.902250 8 C s 342 -2.888148 16 H s
170 2.465543 6 C dxy 227 2.389829 8 C dxx
199 2.105966 7 C dxy 73 2.030614 3 C px
74 2.008600 3 C py 286 -1.983509 10 C dxy
Vector 304 Occ=0.000000D+00 E= 4.089454D+00
MO Center= 1.3D+00, 4.3D-01, -5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.366474 7 C s 271 -3.371218 10 C s
332 2.978443 15 H s 201 -2.920176 7 C dyy
213 -2.867667 8 C s 257 -2.811420 9 C dxy
180 -2.636220 7 C s 141 2.615999 5 C dxy
170 2.613644 6 C dxy 322 2.612223 14 H s
Vector 305 Occ=0.000000D+00 E= 4.116850D+00
MO Center= 8.6D-01, -5.5D-02, -6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -13.127787 6 C s 126 12.277782 5 C s
213 -11.386911 8 C s 184 10.774126 7 C s
242 9.191017 9 C s 271 -5.767109 10 C s
227 5.157424 8 C dxx 342 -4.954725 16 H s
209 4.560984 8 C s 201 -4.008211 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.140759D+00
MO Center= 1.1D+00, 1.8D-01, 3.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.451475 10 C s 126 -6.201266 5 C s
242 -5.869278 9 C s 362 4.156036 18 H s
288 -4.108366 10 C dyy 352 -3.464188 17 H s
141 3.196716 5 C dxy 267 -3.207248 10 C s
238 3.051207 9 C s 72 2.968834 3 C s
Vector 307 Occ=0.000000D+00 E= 4.147544D+00
MO Center= 6.5D-01, 4.8D-01, -4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.915195 8 C s 242 -5.856642 9 C s
140 -5.289598 5 C dxx 322 -3.998158 14 H s
271 3.119930 10 C s 64 2.946865 3 C s
170 -2.938480 6 C dxy 184 -2.716366 7 C s
172 2.701730 6 C dyy 130 -2.497929 5 C s
Vector 308 Occ=0.000000D+00 E= 4.158145D+00
MO Center= 5.9D-01, 2.4D-02, -7.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.294412 7 C s 213 -4.806947 8 C s
155 -4.774382 6 C s 242 4.793138 9 C s
271 -3.649901 10 C s 43 -3.315598 2 C s
246 2.882957 9 C s 209 2.808535 8 C s
238 -2.786250 9 C s 39 -2.407986 2 C s
Vector 309 Occ=0.000000D+00 E= 4.205443D+00
MO Center= 6.4D-01, 3.0D-01, -2.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.892178 7 C s 242 7.904090 9 C s
271 -7.855760 10 C s 213 -7.130060 8 C s
217 6.714932 8 C s 155 -5.885759 6 C s
130 5.228584 5 C s 180 -4.324418 7 C s
131 3.538231 5 C px 159 -3.505003 6 C s
Vector 310 Occ=0.000000D+00 E= 4.208610D+00
MO Center= -1.7D+00, -6.2D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.124209 10 C s 155 3.926537 6 C s
242 -3.769984 9 C s 184 -3.050692 7 C s
217 -2.307375 8 C s 151 -2.216745 6 C s
288 -2.090226 10 C dyy 267 -2.009534 10 C s
140 1.947760 5 C dxx 172 -1.870110 6 C dyy
Vector 311 Occ=0.000000D+00 E= 4.230195D+00
MO Center= -7.3D-01, -4.1D-01, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.696139 8 C s 217 -3.897868 8 C s
242 -2.570099 9 C s 159 2.354536 6 C s
275 2.323941 10 C s 257 2.093760 9 C dxy
244 -2.007621 9 C py 43 -1.965019 2 C s
230 -1.785977 8 C dyy 267 -1.735676 10 C s
Vector 312 Occ=0.000000D+00 E= 4.239513D+00
MO Center= 7.2D-01, -1.3D-01, -4.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.529453 5 C s 126 -3.510405 5 C s
72 3.364437 3 C s 246 -2.980673 9 C s
242 2.902465 9 C s 213 2.741036 8 C s
185 -2.638873 7 C px 272 -2.493169 10 C px
156 -2.332471 6 C px 10 -2.273870 1 O s
Vector 313 Occ=0.000000D+00 E= 4.253002D+00
MO Center= 1.2D+00, 1.9D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.994655 8 C py 242 3.963285 9 C s
244 3.387045 9 C py 246 -2.947707 9 C s
39 2.650730 2 C s 185 -2.584678 7 C px
184 -2.171752 7 C s 40 1.997860 2 C px
155 -1.942060 6 C s 273 -1.773451 10 C py
Vector 314 Occ=0.000000D+00 E= 4.272166D+00
MO Center= -9.4D-01, -1.1D+00, 3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.494130 8 C s 40 -3.924094 2 C px
69 3.330677 3 C px 39 2.878676 2 C s
276 -2.650660 10 C px 72 -2.537095 3 C s
10 -2.489718 1 O s 126 -2.441273 5 C s
246 2.378714 9 C s 73 -2.297050 3 C px
Vector 315 Occ=0.000000D+00 E= 4.352406D+00
MO Center= 1.8D-02, -1.2D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.595914 2 C s 242 4.828912 9 C s
126 -4.680434 5 C s 213 -3.903547 8 C s
141 -3.411562 5 C dxy 238 -3.396608 9 C s
230 2.975356 8 C dyy 209 2.955584 8 C s
68 -2.877555 3 C s 130 -2.706505 5 C s
Vector 316 Occ=0.000000D+00 E= 4.361620D+00
MO Center= 1.1D+00, 2.2D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.499162 5 C py 215 -5.446099 8 C py
272 -5.293221 10 C px 185 5.200545 7 C px
188 -4.961052 7 C s 244 -4.097304 9 C py
156 3.851592 6 C px 157 3.826484 6 C py
342 3.673285 16 H s 332 -3.401564 15 H s
Vector 317 Occ=0.000000D+00 E= 4.419506D+00
MO Center= 8.1D-01, -4.7D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.797127 5 C py 272 -5.865647 10 C px
157 4.583065 6 C py 185 4.530073 7 C px
156 4.181141 6 C px 215 -4.191907 8 C py
243 -4.132380 9 C px 141 2.937828 5 C dxy
242 2.584498 9 C s 244 -2.515537 9 C py
Vector 318 Occ=0.000000D+00 E= 4.477163D+00
MO Center= 1.5D+00, 2.5D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.336807 17 H s 362 -6.894604 18 H s
170 6.685074 6 C dxy 288 5.809116 10 C dyy
257 5.599731 9 C dxy 322 4.994195 14 H s
184 4.827210 7 C s 155 -4.547883 6 C s
332 -4.300818 15 H s 259 -3.565062 9 C dyy
Vector 319 Occ=0.000000D+00 E= 4.521272D+00
MO Center= 5.4D-01, 3.7D-01, -1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.718302 5 C s 213 -5.128361 8 C s
180 -4.932029 7 C s 322 -4.774039 14 H s
151 4.614811 6 C s 122 -4.584769 5 C s
230 4.494448 8 C dyy 143 -4.370491 5 C dyy
209 4.335683 8 C s 238 -4.254104 9 C s
Vector 320 Occ=0.000000D+00 E= 4.589060D+00
MO Center= 5.5D-01, -6.6D-02, -1.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.660305 10 C s 126 -7.373404 5 C s
155 7.042576 6 C s 342 5.810814 16 H s
143 5.639415 5 C dyy 242 -5.574702 9 C s
170 -5.195314 6 C dxy 227 -4.879234 8 C dxx
68 -4.802814 3 C s 184 -4.636963 7 C s
Vector 321 Occ=0.000000D+00 E= 4.693060D+00
MO Center= 1.4D+00, 9.0D-01, -9.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.860250 7 C s 362 2.852739 18 H s
246 -2.149430 9 C s 271 -2.088933 10 C s
288 -2.016210 10 C dyy 131 1.660305 5 C px
277 1.581627 10 C py 332 -1.531522 15 H s
213 1.520651 8 C s 333 -1.497362 15 H s
Vector 322 Occ=0.000000D+00 E= 4.702032D+00
MO Center= 1.9D+00, -6.6D-02, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.951388 5 C s 131 3.023881 5 C px
242 2.675458 9 C s 170 2.397661 6 C dxy
322 2.318743 14 H s 72 2.165414 3 C s
188 -2.166929 7 C s 217 2.173940 8 C s
213 2.160937 8 C s 155 -2.080822 6 C s
Vector 323 Occ=0.000000D+00 E= 4.772009D+00
MO Center= -1.5D-02, -5.0D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.870983 2 C s 131 3.971915 5 C px
155 3.378991 6 C s 159 -3.164437 6 C s
246 -3.009258 9 C s 74 2.931598 3 C py
73 2.760034 3 C px 271 2.693815 10 C s
170 -2.488333 6 C dxy 217 2.462915 8 C s
Vector 324 Occ=0.000000D+00 E= 4.959376D+00
MO Center= 1.2D-01, -1.5D-01, 9.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.945946 5 C s 43 -4.131100 2 C s
188 -3.478283 7 C s 217 3.431358 8 C s
72 2.888369 3 C s 131 2.422348 5 C px
123 -2.281395 5 C px 126 1.964908 5 C s
73 -1.950674 3 C px 277 -1.841710 10 C py
Vector 325 Occ=0.000000D+00 E= 5.030684D+00
MO Center= -1.6D+00, -1.7D+00, 1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.415220 5 C s 246 -1.410797 9 C s
38 -1.231056 2 C pz 72 1.194823 3 C s
130 1.170822 5 C s 51 1.052043 2 C dyz
271 -0.913244 10 C s 312 0.835300 13 H s
161 0.813874 6 C py 49 -0.756359 2 C dxz
Vector 326 Occ=0.000000D+00 E= 5.052043D+00
MO Center= -2.3D+00, 2.2D-01, 2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.444014 9 C s 96 1.409133 4 O pz
126 -1.376986 5 C s 130 1.371216 5 C s
72 1.250358 3 C s 92 -1.125858 4 O pz
131 1.062617 5 C px 100 -0.991929 4 O pz
271 0.981722 10 C s 39 -0.792920 2 C s
Vector 327 Occ=0.000000D+00 E= 5.092518D+00
MO Center= 1.9D+00, 8.2D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.914772 5 C py 286 -1.834400 10 C dxy
141 1.695602 5 C dxy 182 1.563155 7 C py
211 1.532251 8 C py 180 -1.484983 7 C s
124 1.460238 5 C py 228 -1.452142 8 C dxy
155 -1.431505 6 C s 153 1.329732 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105245D+00
MO Center= 1.6D+00, 8.7D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.863142 9 C py 259 -1.864034 9 C dyy
217 -1.832486 8 C s 209 1.772225 8 C s
352 1.674120 17 H s 68 1.578804 3 C s
275 1.547075 10 C s 257 1.497193 9 C dxy
362 -1.502936 18 H s 43 -1.445667 2 C s
Vector 329 Occ=0.000000D+00 E= 5.117389D+00
MO Center= -2.4D+00, -1.1D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.601413 2 C pz 130 -1.279197 5 C s
9 -1.259688 1 O pz 246 1.178094 9 C s
126 1.151782 5 C s 271 -1.142338 10 C s
304 1.128587 12 H s 5 0.984472 1 O pz
13 0.962610 1 O pz 75 -0.938654 3 C pz
Vector 330 Occ=0.000000D+00 E= 5.139755D+00
MO Center= 9.9D-01, -6.3D-02, -7.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.361592 2 C s 130 -2.566569 5 C s
74 2.550946 3 C py 332 2.348283 15 H s
201 -2.248127 7 C dyy 277 2.090616 10 C py
188 1.938471 7 C s 151 1.838102 6 C s
172 1.752026 6 C dyy 190 -1.691654 7 C py
Vector 331 Occ=0.000000D+00 E= 5.238246D+00
MO Center= 2.0D+00, 5.6D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.103178 8 C dxx 257 -4.823323 9 C dxy
201 4.649053 7 C dyy 342 4.242291 16 H s
170 3.826329 6 C dxy 352 -3.795379 17 H s
332 -3.732850 15 H s 68 3.601502 3 C s
288 -3.350200 10 C dyy 180 3.053773 7 C s
Vector 332 Occ=0.000000D+00 E= 5.295088D+00
MO Center= 1.3D+00, 6.4D-01, -9.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.665703 7 C px 199 -2.454498 7 C dxy
228 2.447250 8 C dxy 211 -2.400586 8 C py
124 2.387846 5 C py 141 2.240052 5 C dxy
152 2.205739 6 C px 268 -2.157533 10 C px
188 -2.078398 7 C s 246 2.060354 9 C s
Vector 333 Occ=0.000000D+00 E= 5.395318D+00
MO Center= -1.5D+00, 3.5D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.952347 2 C s 141 4.469122 5 C dxy
130 -3.383738 5 C s 74 2.897845 3 C py
73 2.468786 3 C px 69 -2.356089 3 C px
127 -2.225814 5 C px 83 2.175840 3 C dxy
288 2.142534 10 C dyy 267 2.017797 10 C s
Vector 334 Occ=0.000000D+00 E= 5.781210D+00
MO Center= -2.7D+00, -1.3D+00, 1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.631392 2 C s 70 2.560736 3 C py
127 2.067348 5 C px 82 1.934247 3 C dxx
43 1.694566 2 C s 271 -1.697514 10 C s
69 1.651759 3 C px 217 -1.415004 8 C s
74 1.351989 3 C py 36 1.321934 2 C px
Vector 335 Occ=0.000000D+00 E= 5.977853D+00
MO Center= -3.1D+00, -1.4D+00, 1.8D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.090656 8 C s 292 1.739993 11 H s
8 -1.577139 1 O py 72 -1.509929 3 C s
7 1.149551 1 O px 160 -1.017986 6 C px
27 -1.007610 1 O dyy 275 -1.010910 10 C s
276 -1.008974 10 C px 126 -0.977984 5 C s
Vector 336 Occ=0.000000D+00 E= 6.270703D+00
MO Center= -1.9D+00, 4.6D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.710776 3 C dxy 143 2.393190 5 C dyy
65 2.341165 3 C px 155 2.206027 6 C s
66 -1.729886 3 C py 95 -1.718988 4 O py
94 1.632576 4 O px 170 -1.612948 6 C dxy
257 1.550118 9 C dxy 64 -1.516330 3 C s
Vector 337 Occ=0.000000D+00 E= 6.811378D+00
MO Center= -2.1D+00, 7.1D-01, 3.1D-01, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.412987 4 O dxz 109 1.326409 4 O dyz
113 -0.755299 4 O dxz 115 -0.719005 4 O dyz
43 -0.690314 2 C s 130 0.691316 5 C s
39 -0.604141 2 C s 72 0.571561 3 C s
86 0.492738 3 C dyz 84 0.434895 3 C dxz
Vector 338 Occ=0.000000D+00 E= 6.932068D+00
MO Center= -2.3D+00, 1.6D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.386632 8 C s 83 -1.323076 3 C dxy
39 -1.210475 2 C s 106 -1.002260 4 O dxy
110 0.795976 4 O dzz 69 -0.724594 3 C px
22 -0.705923 1 O dyz 112 0.700825 4 O dxy
275 -0.683333 10 C s 127 -0.666035 5 C px
Vector 339 Occ=0.000000D+00 E= 6.945269D+00
MO Center= -3.0D+00, -1.3D+00, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.763258 1 O dyz 28 -1.095192 1 O dyz
39 -0.778855 2 C s 83 -0.755067 3 C dxy
126 -0.590282 5 C s 141 -0.569877 5 C dxy
130 0.523214 5 C s 43 -0.509665 2 C s
97 0.511052 4 O s 217 0.501502 8 C s
Vector 340 Occ=0.000000D+00 E= 7.003676D+00
MO Center= -2.5D+00, -2.3D-01, 2.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.227874 1 O dxz 109 -1.095796 4 O dyz
107 0.948378 4 O dxz 26 -0.815478 1 O dxz
115 0.780301 4 O dyz 39 0.718498 2 C s
113 -0.680762 4 O dxz 43 0.627959 2 C s
69 0.612363 3 C px 83 0.606955 3 C dxy
Vector 341 Occ=0.000000D+00 E= 7.082466D+00
MO Center= -2.7D+00, -6.8D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.455888 1 O dxz 26 -1.068909 1 O dxz
109 0.937154 4 O dyz 107 -0.876176 4 O dxz
55 -0.868974 2 C dxz 127 0.726496 5 C px
246 -0.720094 9 C s 115 -0.714634 4 O dyz
113 0.665364 4 O dxz 69 0.619172 3 C px
Vector 342 Occ=0.000000D+00 E= 7.193439D+00
MO Center= -2.9D+00, -1.2D+00, 1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.558668 1 O s 43 -2.193422 2 C s
217 1.372701 8 C s 19 -1.311286 1 O dxy
130 1.264210 5 C s 12 1.225471 1 O py
292 -1.154192 11 H s 74 -1.058749 3 C py
25 1.047705 1 O dxy 54 0.950714 2 C dxy
Vector 343 Occ=0.000000D+00 E= 7.280500D+00
MO Center= -3.0D+00, -1.3D+00, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.261981 1 O s 39 -2.189724 2 C s
97 2.161637 4 O s 70 -2.082210 3 C py
130 2.047024 5 C s 271 1.793236 10 C s
68 1.705108 3 C s 128 1.617033 5 C py
188 -1.531419 7 C s 131 1.502956 5 C px
Vector 344 Occ=0.000000D+00 E= 7.317524D+00
MO Center= -2.2D+00, 4.0D-01, 2.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.486004 4 O s 271 3.184303 10 C s
85 -2.619813 3 C dyy 70 -2.543506 3 C py
39 -2.415689 2 C s 98 2.170974 4 O px
128 2.032439 5 C py 10 -2.000333 1 O s
35 1.751267 2 C s 126 -1.668127 5 C s
Vector 345 Occ=0.000000D+00 E= 7.357903D+00
MO Center= -2.2D+00, 3.4D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.462677 4 O s 43 -2.802308 2 C s
82 -2.667151 3 C dxx 141 2.472612 5 C dxy
130 2.097974 5 C s 99 -1.944230 4 O py
126 -1.931611 5 C s 74 -1.875787 3 C py
170 1.770126 6 C dxy 188 -1.537374 7 C s
Vector 346 Occ=0.000000D+00 E= 7.490092D+00
MO Center= -3.1D+00, -1.6D+00, 1.5D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.742689 2 C s 246 -2.200882 9 C s
74 2.147346 3 C py 72 2.110208 3 C s
73 1.922241 3 C px 217 -1.923444 8 C s
292 1.879761 11 H s 276 1.742292 10 C px
11 1.537965 1 O px 97 -1.481930 4 O s
Vector 347 Occ=0.000000D+00 E= 8.555604D+00
MO Center= 1.7D+00, 5.6D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.351499 8 C s 238 3.033314 9 C s
180 3.016890 7 C s 151 2.998027 6 C s
267 2.937342 10 C s 122 2.370577 5 C s
213 2.294564 8 C s 126 2.071756 5 C s
155 1.845183 6 C s 130 -1.813039 5 C s
Vector 348 Occ=0.000000D+00 E= 8.689844D+00
MO Center= 1.5D+00, 5.1D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.578674 6 C s 238 -3.592967 9 C s
180 3.482197 7 C s 267 -3.410288 10 C s
242 -2.734069 9 C s 184 2.694350 7 C s
155 2.422634 6 C s 271 -2.409402 10 C s
168 -1.636619 6 C dzz 166 -1.627357 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.700381D+00
MO Center= 1.3D+00, 4.5D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.499646 5 C s 209 -3.726692 8 C s
126 3.270545 5 C s 213 -3.099848 8 C s
267 2.426167 10 C s 217 -2.245401 8 C s
139 -2.043674 5 C dzz 151 2.043288 6 C s
134 -2.012194 5 C dxx 137 -2.001380 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.822939D+00
MO Center= -1.6D+00, -1.5D+00, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.523667 2 C s 35 5.651362 2 C s
43 3.933960 2 C s 217 3.441550 8 C s
47 -3.162170 2 C dxx 52 -3.172659 2 C dzz
50 -3.155423 2 C dyy 53 -3.037704 2 C dxx
58 -3.017848 2 C dzz 56 -2.931720 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.843717D+00
MO Center= -9.9D-01, -6.4D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.336674 3 C s 64 5.925728 3 C s
76 -2.931664 3 C dxx 79 -2.945051 3 C dyy
81 -2.937552 3 C dzz 85 -2.552718 3 C dyy
82 -2.446796 3 C dxx 87 -2.456196 3 C dzz
72 -1.969701 3 C s 130 -1.694734 5 C s
Vector 352 Occ=0.000000D+00 E= 8.940585D+00
MO Center= 1.6D+00, 4.3D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.394327 9 C s 155 5.562751 6 C s
246 -5.475609 9 C s 217 4.087726 8 C s
271 -3.442105 10 C s 213 -3.405982 8 C s
275 -3.253962 10 C s 238 3.230500 9 C s
151 2.996545 6 C s 126 -2.913935 5 C s
Vector 353 Occ=0.000000D+00 E= 8.945755D+00
MO Center= 1.4D+00, 5.6D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.536979 8 C s 130 6.373147 5 C s
188 -6.015845 7 C s 184 5.565194 7 C s
213 -5.276745 8 C s 126 -5.051257 5 C s
271 4.616401 10 C s 159 -4.329692 6 C s
68 3.846710 3 C s 275 -3.490239 10 C s
Vector 354 Occ=0.000000D+00 E= 9.055384D+00
MO Center= 1.3D+00, 5.0D-01, -9.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.211586 5 C s 155 -6.929497 6 C s
271 -6.489848 10 C s 184 6.295754 7 C s
242 6.039574 9 C s 213 -5.645138 8 C s
68 -2.477939 3 C s 217 2.435547 8 C s
151 -2.412055 6 C s 122 2.308993 5 C s
Vector 355 Occ=0.000000D+00 E= 1.778258D+01
MO Center= -2.9D+00, -1.2D+00, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.869838 1 O s 10 5.721247 1 O s
43 3.463307 2 C s 93 -3.396720 4 O s
97 -3.409187 4 O s 14 -3.047926 1 O s
18 -2.961351 1 O dxx 21 -2.953505 1 O dyy
23 -2.965195 1 O dzz 24 -2.461073 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.783854D+01
MO Center= -2.3D+00, 2.5D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.778117 4 O s 93 6.720808 4 O s
43 3.981224 2 C s 6 3.507121 1 O s
105 -2.968989 4 O dxx 108 -2.965850 4 O dyy
110 -2.959925 4 O dzz 10 2.841984 1 O s
116 -2.566435 4 O dzz 111 -2.513538 4 O dxx
Vector 357 Occ=0.000000D+00 E= 3.453170D+01
MO Center= 1.5D+00, 5.2D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.758146 7 C s 242 2.765447 9 C s
180 2.728348 7 C s 209 2.707323 8 C s
238 2.707202 9 C s 151 2.668787 6 C s
267 2.412185 10 C s 39 2.374529 2 C s
155 2.243633 6 C s 176 -2.082934 7 C s
Vector 358 Occ=0.000000D+00 E= 3.558570D+01
MO Center= -6.9D-02, -4.7D-01, 6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.805670 2 C s 217 5.912231 8 C s
213 -5.004790 8 C s 68 4.586076 3 C s
43 4.140709 2 C s 159 -4.021182 6 C s
35 3.843836 2 C s 209 -3.243863 8 C s
131 3.226934 5 C px 31 -3.024554 2 C s
Vector 359 Occ=0.000000D+00 E= 3.571846D+01
MO Center= -4.1D-03, -1.3D-01, 5.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.175019 2 C s 68 -5.002339 3 C s
155 -4.133619 6 C s 213 2.676136 8 C s
267 2.624065 10 C s 31 -2.501116 2 C s
35 2.472066 2 C s 151 -2.445116 6 C s
217 -2.221707 8 C s 126 2.095129 5 C s
Vector 360 Occ=0.000000D+00 E= 3.581280D+01
MO Center= 2.1D+00, 4.4D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.969423 9 C s 184 -5.780891 7 C s
246 -4.184929 9 C s 238 4.003274 9 C s
155 3.467990 6 C s 180 -3.422843 7 C s
234 -3.365707 9 C s 176 2.814247 7 C s
256 -2.733326 9 C dxx 248 -2.556194 9 C py
Vector 361 Occ=0.000000D+00 E= 3.592851D+01
MO Center= 8.3D-01, -5.7D-02, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.774977 8 C s 271 5.981642 10 C s
188 -5.653693 7 C s 43 -5.349107 2 C s
130 5.088578 5 C s 184 4.547459 7 C s
39 -4.334102 2 C s 213 -3.868321 8 C s
267 3.458735 10 C s 263 -2.961339 10 C s
Vector 362 Occ=0.000000D+00 E= 3.601827D+01
MO Center= 2.5D-01, 4.9D-01, 2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.687436 8 C s 130 6.572527 5 C s
246 -4.834191 9 C s 213 -4.736378 8 C s
126 -4.410367 5 C s 159 -4.202772 6 C s
275 -4.092666 10 C s 64 -3.799253 3 C s
72 3.798093 3 C s 242 3.608688 9 C s
Vector 363 Occ=0.000000D+00 E= 3.620202D+01
MO Center= 4.3D-01, 2.2D-01, -9.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.744227 5 C s 217 -5.048390 8 C s
122 4.099394 5 C s 68 -4.034041 3 C s
118 -3.029346 5 C s 143 -2.700315 5 C dyy
267 2.711799 10 C s 151 2.649660 6 C s
130 -2.320887 5 C s 159 2.076681 6 C s
Vector 364 Occ=0.000000D+00 E= 3.665191D+01
MO Center= 1.1D+00, 3.8D-01, -7.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.327906 5 C s 155 -5.103936 6 C s
271 -4.659095 10 C s 68 -4.019781 3 C s
184 3.838884 7 C s 242 3.714096 9 C s
267 -3.625353 10 C s 180 3.454125 7 C s
151 -3.229007 6 C s 238 3.226955 9 C s
Vector 365 Occ=0.000000D+00 E= 6.742143D+01
MO Center= -2.9D+00, -1.2D+00, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.731813 1 O s 6 4.751788 1 O s
2 -3.895278 1 O s 43 3.800625 2 C s
97 -3.443388 4 O s 14 -3.341929 1 O s
130 -2.490050 5 C s 1 2.427023 1 O s
93 -2.307900 4 O s 24 -2.269801 1 O dxx
Vector 366 Occ=0.000000D+00 E= 6.758459D+01
MO Center= -2.3D+00, 2.6D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.924137 4 O s 93 4.607332 4 O s
43 4.494334 2 C s 89 -3.908761 4 O s
10 2.836684 1 O s 6 2.441054 1 O s
88 2.429704 4 O s 116 -2.369604 4 O dzz
111 -2.336281 4 O dxx 114 -2.321516 4 O dyy
center of mass
--------------
x = -0.07994306 y = -0.00109547 z = 0.05143703
moments of inertia (a.u.)
------------------
746.592343718387 -585.095123440415 185.493387113713
-585.095123440415 2051.033134857324 31.113095680672
185.493387113713 31.113095680672 2746.302096103179
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.635404 1.705896 1.705896 -1.776388
1 0 1 0 0.025877 0.876948 0.876948 -1.728019
1 0 0 1 -0.031159 -1.835184 -1.835184 3.639209
2 2 0 0 -46.565118 -571.491720 -571.491720 1096.418323
2 1 1 0 -1.769535 -158.547762 -158.547762 315.325989
2 1 0 1 -0.667599 50.680147 50.680147 -102.027894
2 0 2 0 -42.169005 -227.186410 -227.186410 412.203815
2 0 1 1 -0.311283 8.737760 8.737760 -17.786802
2 0 0 2 -45.305538 -31.081738 -31.081738 16.857938
Line search:
step= 1.00 grad=-6.5D-04 hess= 1.6D-04 energy= -460.263523 mode=downhill
new step= 2.00 predicted energy= -460.263684
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 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.13755765 -1.67247689 0.17783454
2 C 6.0000 -1.73959664 -1.58385949 0.25497885
3 C 6.0000 -1.26533127 -0.13898734 0.18167018
4 O 8.0000 -2.11109184 0.73022640 0.31531702
5 C 6.0000 0.17913573 0.17865274 0.01606208
6 C 6.0000 0.57743346 1.52100814 0.02007600
7 C 6.0000 1.91499097 1.85799302 -0.12466347
8 C 6.0000 2.87554149 0.85679601 -0.26308417
9 C 6.0000 2.49080583 -0.48091807 -0.25635723
10 C 6.0000 1.14904296 -0.81867203 -0.12478950
11 H 1.0000 -3.46477222 -0.76143048 0.24426384
12 H 1.0000 -1.28384059 -2.20065569 -0.52128835
13 H 1.0000 -1.37144632 -1.97354698 1.21835722
14 H 1.0000 -0.18110432 2.28237828 0.13597818
15 H 1.0000 2.21372501 2.89762710 -0.12510849
16 H 1.0000 3.91899798 1.11926345 -0.37483234
17 H 1.0000 3.23443735 -1.25974589 -0.35594825
18 H 1.0000 0.86622756 -1.86195229 -0.12605361
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 483.8660306052
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.8232761904 -1.7838796980 4.2782206975
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76629E-07
Largest S eigenvalue : 5.81482E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.77D-07 2.10D-06 2.92D-06 5.81D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 3540.9
Time prior to 1st pass: 3540.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2627243531 -9.44D+02 4.51D-04 6.01D-03 3574.6
d= 0,ls=0.0,diis 2 -460.2636609911 -9.37D-04 5.18D-05 1.20D-04 3607.9
d= 0,ls=0.0,diis 3 -460.2636605952 3.96D-07 2.44D-05 1.62D-04 3641.9
d= 0,ls=0.0,diis 4 -460.2636742021 -1.36D-05 6.48D-06 7.89D-06 3675.4
d= 0,ls=0.0,diis 5 -460.2636748455 -6.43D-07 2.16D-06 9.46D-07 3708.1
Total DFT energy = -460.263674845538
One electron energy = -1583.149406209882
Coulomb energy = 702.655333305284
Exchange-Corr. energy = -63.635632546163
Nuclear repulsion energy = 483.866030605224
Numeric. integr. density = 71.999949001175
Total iterative time = 167.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913859D+01
MO Center= -2.1D+00, 7.3D-01, 3.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552678 4 O s 89 0.463317 4 O s
97 0.042914 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912985D+01
MO Center= -3.1D+00, -1.7D+00, 1.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552709 1 O s 2 0.463301 1 O s
10 0.035353 1 O s 43 0.030651 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028198D+01
MO Center= -1.3D+00, -1.4D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452952 3 C s
68 0.060674 3 C s 64 0.034345 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023708D+01
MO Center= -1.7D+00, -1.6D+00, 2.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565294 2 C s 31 0.452927 2 C s
39 0.075007 2 C s 43 0.047123 2 C s
35 0.030133 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020970D+01
MO Center= 2.0D-01, 1.6D-01, 1.3D-02, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558768 5 C s 118 0.447409 5 C s
262 0.083076 10 C s 263 0.066564 10 C s
126 0.051282 5 C s 130 -0.039898 5 C s
217 -0.038762 8 C s 122 0.036341 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020777D+01
MO Center= 1.1D+00, -8.0D-01, -1.2D-01, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.558357 10 C s 263 0.447208 10 C s
117 -0.083112 5 C s 118 -0.066537 5 C s
267 0.040255 10 C s 271 0.039562 10 C s
217 0.027930 8 C s 188 -0.027478 7 C s
233 0.027528 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020511D+01
MO Center= 2.9D+00, 8.5D-01, -2.6D-01, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562149 8 C s 205 0.450405 8 C s
213 0.052615 8 C s 217 -0.050569 8 C s
233 0.048320 9 C s 234 0.038812 9 C s
209 0.037396 8 C s 130 -0.035040 5 C s
175 0.032028 7 C s 176 0.025758 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020172D+01
MO Center= 2.5D+00, -4.7D-01, -2.6D-01, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562065 9 C s 234 0.450300 9 C s
242 0.050761 9 C s 204 -0.047808 8 C s
205 -0.038222 8 C s 238 0.037040 9 C s
217 0.033073 8 C s 262 -0.027505 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020111D+01
MO Center= 6.9D-01, 1.5D+00, 8.3D-03, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.541809 6 C s 147 0.434037 6 C s
175 0.158169 7 C s 176 0.126829 7 C s
155 0.041669 6 C s 151 0.038442 6 C s
Vector 10 Occ=2.000000D+00 E=-1.020000D+01
MO Center= 1.8D+00, 1.8D+00, -1.1D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.541458 7 C s 176 0.433769 7 C s
146 -0.158934 6 C s 147 -0.127195 6 C s
184 0.050491 7 C s 180 0.036029 7 C s
217 0.036111 8 C s 188 -0.032896 7 C s
204 -0.031065 8 C s
Vector 11 Occ=2.000000D+00 E=-1.073923D+00
MO Center= -2.0D+00, 1.3D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.428217 4 O s 97 0.303305 4 O s
64 0.206048 3 C s 6 0.185819 1 O s
89 -0.147653 4 O s 10 0.115254 1 O s
35 0.099403 2 C s 88 -0.095863 4 O s
68 0.091570 3 C s 60 -0.090779 3 C s
Vector 12 Occ=2.000000D+00 E=-1.023850D+00
MO Center= -2.8D+00, -1.2D+00, 2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474533 1 O s 10 0.311216 1 O s
93 -0.209838 4 O s 2 -0.159828 1 O s
97 -0.150964 4 O s 35 0.126174 2 C s
1 -0.103619 1 O s 291 0.080632 11 H s
89 0.071658 4 O s 36 -0.067678 2 C px
Vector 13 Occ=2.000000D+00 E=-8.861280D-01
MO Center= 1.4D+00, 4.4D-01, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.221129 5 C s 267 0.220706 10 C s
151 0.205707 6 C s 209 0.200198 8 C s
238 0.198346 9 C s 180 0.191977 7 C s
126 0.084753 5 C s 118 -0.083936 5 C s
263 -0.080195 10 C s 147 -0.074920 6 C s
Vector 14 Occ=2.000000D+00 E=-7.934524D-01
MO Center= 9.1D-01, 2.7D-01, -5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.261295 5 C s 209 -0.251993 8 C s
180 -0.186903 7 C s 64 0.162770 3 C s
267 0.136281 10 C s 238 -0.124418 9 C s
93 -0.112942 4 O s 35 0.112322 2 C s
97 -0.105534 4 O s 118 -0.097910 5 C s
Vector 15 Occ=2.000000D+00 E=-7.747144D-01
MO Center= 1.5D+00, 5.0D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278789 6 C s 238 -0.271829 9 C s
267 -0.224539 10 C s 180 0.219006 7 C s
242 -0.104009 9 C s 147 -0.103033 6 C s
234 0.101222 9 C s 155 0.096585 6 C s
263 0.082928 10 C s 176 -0.081490 7 C s
Vector 16 Occ=2.000000D+00 E=-7.288268D-01
MO Center= -8.6D-01, -7.9D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.344254 2 C s 64 0.178083 3 C s
6 -0.155070 1 O s 209 0.149653 8 C s
31 -0.120308 2 C s 267 -0.115706 10 C s
10 -0.107548 1 O s 66 -0.102050 3 C py
39 0.099252 2 C s 130 0.096806 5 C s
Vector 17 Occ=2.000000D+00 E=-6.491872D-01
MO Center= 7.6D-01, 1.7D-01, -4.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.227788 8 C s 122 0.184097 5 C s
267 -0.172002 10 C s 35 -0.150406 2 C s
64 0.150844 3 C s 180 -0.136886 7 C s
43 0.110490 2 C s 65 0.103282 3 C px
151 -0.095328 6 C s 130 -0.093081 5 C s
Vector 18 Occ=2.000000D+00 E=-6.305462D-01
MO Center= 1.3D+00, 3.8D-01, -9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225648 9 C s 151 0.220696 6 C s
180 -0.183094 7 C s 267 -0.180654 10 C s
124 0.133485 5 C py 211 -0.127097 8 C py
120 0.094616 5 C py 207 -0.091113 8 C py
35 0.090370 2 C s 268 0.090769 10 C px
Vector 19 Occ=2.000000D+00 E=-5.785777D-01
MO Center= -4.4D-02, -1.5D-01, 2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.233575 3 C s 93 -0.137684 4 O s
123 -0.125816 5 C px 97 -0.124385 4 O s
217 0.124000 8 C s 122 -0.107098 5 C s
37 0.106237 2 C py 238 0.104647 9 C s
7 -0.102288 1 O px 153 0.102590 6 C py
Vector 20 Occ=2.000000D+00 E=-5.502093D-01
MO Center= -2.2D-01, -1.9D-01, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.212844 2 C s 37 -0.136427 2 C py
74 0.134044 3 C py 8 -0.122469 1 O py
73 0.110557 3 C px 66 0.108970 3 C py
269 -0.097966 10 C py 65 0.097152 3 C px
362 0.095897 18 H s 130 -0.093804 5 C s
Vector 21 Occ=2.000000D+00 E=-5.143673D-01
MO Center= -8.6D-03, 1.3D-01, 3.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.137224 4 O px 64 0.136444 3 C s
97 -0.134915 4 O s 210 -0.129888 8 C px
151 -0.119629 6 C s 180 0.114827 7 C s
93 -0.108022 4 O s 342 -0.107538 16 H s
8 -0.106669 1 O py 66 0.105212 3 C py
Vector 22 Occ=2.000000D+00 E=-4.853433D-01
MO Center= -2.6D-01, -2.0D-01, 2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.139953 2 C pz 43 -0.121497 2 C s
97 -0.118658 4 O s 93 -0.112469 4 O s
302 -0.112564 12 H s 211 0.111233 8 C py
95 -0.109446 4 O py 124 0.107318 5 C py
34 0.098800 2 C pz 152 -0.096205 6 C px
Vector 23 Occ=2.000000D+00 E=-4.843551D-01
MO Center= -1.2D+00, -7.1D-01, 3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.200036 2 C s 130 -0.183999 5 C s
38 0.178746 2 C pz 312 0.153182 13 H s
72 -0.131097 3 C s 34 0.124945 2 C pz
65 0.121459 3 C px 97 0.119359 4 O s
311 0.115501 13 H s 95 0.112822 4 O py
Vector 24 Occ=2.000000D+00 E=-4.746754D-01
MO Center= 2.0D-01, -2.5D-01, -6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.138027 1 O px 182 0.125553 7 C py
36 -0.123620 2 C px 268 -0.119701 10 C px
130 0.114664 5 C s 124 -0.112492 5 C py
72 0.109958 3 C s 302 -0.109826 12 H s
239 0.107305 9 C px 210 0.103792 8 C px
Vector 25 Occ=2.000000D+00 E=-4.645071D-01
MO Center= 9.4D-01, 3.8D-01, -6.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.155355 9 C py 153 0.145887 6 C py
122 -0.131775 5 C s 181 -0.112801 7 C px
211 -0.113046 8 C py 94 0.111945 4 O px
236 0.109675 9 C py 124 -0.101715 5 C py
149 0.102047 6 C py 209 0.098331 8 C s
Vector 26 Occ=2.000000D+00 E=-4.486203D-01
MO Center= 1.4D+00, 5.0D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156111 9 C px 152 0.150496 6 C px
322 -0.132915 14 H s 352 0.129863 17 H s
182 -0.127020 7 C py 269 -0.127469 10 C py
153 -0.124362 6 C py 240 -0.111814 9 C py
235 0.109310 9 C px 148 0.105037 6 C px
Vector 27 Occ=2.000000D+00 E=-4.324348D-01
MO Center= -1.2D+00, -2.8D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171564 1 O px 94 -0.164082 4 O px
97 0.146685 4 O s 95 0.143207 4 O py
11 0.131479 1 O px 36 -0.129824 2 C px
66 -0.121828 3 C py 3 0.116643 1 O px
37 0.116633 2 C py 90 -0.116679 4 O px
Vector 28 Occ=2.000000D+00 E=-4.102588D-01
MO Center= -3.3D-01, -2.3D-02, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.175860 4 O pz 125 0.152534 5 C pz
100 0.150000 4 O pz 67 0.136532 3 C pz
92 0.119872 4 O pz 38 -0.119139 2 C pz
154 0.114702 6 C pz 270 0.111627 10 C pz
9 -0.104070 1 O pz 312 -0.098898 13 H s
Vector 29 Occ=2.000000D+00 E=-3.882429D-01
MO Center= 1.4D+00, 3.9D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.152212 8 C px 181 -0.135966 7 C px
239 -0.134608 9 C px 152 0.133671 6 C px
342 0.133407 16 H s 268 0.129225 10 C px
341 0.115103 16 H s 206 0.106989 8 C px
8 -0.099539 1 O py 240 -0.098628 9 C py
Vector 30 Occ=2.000000D+00 E=-3.801843D-01
MO Center= 6.2D-02, 3.8D-01, 4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.242162 4 O pz 100 0.207126 4 O pz
92 0.164986 4 O pz 67 0.138993 3 C pz
241 -0.131967 9 C pz 212 -0.130027 8 C pz
183 -0.123477 7 C pz 270 -0.102678 10 C pz
63 0.094402 3 C pz 216 -0.088520 8 C pz
Vector 31 Occ=2.000000D+00 E=-3.717550D-01
MO Center= 8.4D-01, 3.6D-01, -6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.135470 8 C py 124 0.126639 5 C py
322 -0.123914 14 H s 182 0.119975 7 C py
153 -0.117948 6 C py 240 0.114555 9 C py
8 0.113427 1 O py 43 -0.111076 2 C s
269 -0.109089 10 C py 352 -0.106866 17 H s
Vector 32 Occ=2.000000D+00 E=-3.567190D-01
MO Center= -1.8D+00, -8.5D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.264997 1 O py 12 0.211846 1 O py
4 0.185069 1 O py 10 -0.182480 1 O s
94 0.136680 4 O px 6 -0.133985 1 O s
7 0.128454 1 O px 66 0.128044 3 C py
98 0.119134 4 O px 11 0.116441 1 O px
Vector 33 Occ=2.000000D+00 E=-2.939723D-01
MO Center= -1.6D+00, -7.3D-01, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.296535 1 O pz 13 0.273055 1 O pz
5 0.204082 1 O pz 95 -0.117367 4 O py
99 -0.116143 4 O py 217 0.116361 8 C s
303 0.112166 12 H s 302 0.108928 12 H s
313 -0.109457 13 H s 96 0.107451 4 O pz
Vector 34 Occ=2.000000D+00 E=-2.841507D-01
MO Center= -3.7D-01, 3.8D-01, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.200690 4 O py 99 0.195509 4 O py
94 0.194464 4 O px 98 0.189645 4 O px
91 0.140612 4 O py 125 -0.136245 5 C pz
90 0.135032 4 O px 183 0.135017 7 C pz
270 -0.129644 10 C pz 212 0.123705 8 C pz
Vector 35 Occ=2.000000D+00 E=-2.809045D-01
MO Center= 1.3D+00, 4.9D-01, -9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.223351 6 C pz 241 -0.223167 9 C pz
245 -0.186288 9 C pz 158 0.181719 6 C pz
150 0.146701 6 C pz 237 -0.146871 9 C pz
183 0.139960 7 C pz 270 -0.138731 10 C pz
187 0.116495 7 C pz 274 -0.114090 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.761114D-01
MO Center= -1.1D+00, -4.7D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.258071 1 O pz 13 0.242186 1 O pz
5 0.177797 1 O pz 130 -0.166724 5 C s
72 -0.135044 3 C s 95 0.132159 4 O py
125 0.131638 5 C pz 212 -0.130747 8 C pz
99 0.125657 4 O py 94 0.114457 4 O px
Vector 37 Occ=0.000000D+00 E=-8.297947D-02
MO Center= 1.0D-01, 2.8D-01, 4.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.294427 3 C pz 133 0.285393 5 C pz
67 0.234566 3 C pz 216 0.235365 8 C pz
100 -0.222537 4 O pz 162 -0.214313 6 C pz
96 -0.200478 4 O pz 220 0.191339 8 C pz
278 -0.188155 10 C pz 212 0.179051 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.703359D-02
MO Center= 1.5D+00, 4.9D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.480822 10 C pz 249 0.446609 9 C pz
191 -0.400587 7 C pz 162 0.345926 6 C pz
274 -0.313509 10 C pz 245 0.307832 9 C pz
187 -0.305185 7 C pz 158 0.299367 6 C pz
183 -0.207888 7 C pz 270 -0.206576 10 C pz
Vector 39 Occ=0.000000D+00 E=-1.627053D-02
MO Center= 2.3D+00, -5.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.768718 2 C s 131 4.470363 5 C px
217 3.869289 8 C s 130 3.207736 5 C s
159 -2.314792 6 C s 246 -2.167347 9 C s
72 2.006855 3 C s 354 -1.969640 17 H s
74 1.395283 3 C py 247 1.370023 9 C px
Vector 40 Occ=0.000000D+00 E=-7.446131D-04
MO Center= 1.6D+00, 1.1D-01, 7.8D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.069809 2 C s 188 -2.422100 7 C s
344 2.271916 16 H s 218 -1.882897 8 C px
334 1.871607 15 H s 364 -1.675645 18 H s
277 -1.621826 10 C py 159 -1.445871 6 C s
131 1.318352 5 C px 247 1.234376 9 C px
Vector 41 Occ=0.000000D+00 E= 5.169231D-03
MO Center= 8.3D-01, 5.0D-01, 3.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.164424 9 C s 217 -2.640762 8 C s
334 2.348446 15 H s 354 -2.247788 17 H s
324 2.046407 14 H s 275 1.974363 10 C s
130 -1.911485 5 C s 190 -1.813441 7 C py
219 1.713580 8 C py 160 1.594492 6 C px
Vector 42 Occ=0.000000D+00 E= 1.170864D-02
MO Center= 8.2D-01, 3.0D-01, -7.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.698622 5 C s 344 1.539852 16 H s
217 1.446532 8 C s 218 -1.378669 8 C px
246 -1.239328 9 C s 334 -1.209861 15 H s
190 1.147718 7 C py 131 1.128781 5 C px
324 -1.075995 14 H s 304 -1.034218 12 H s
Vector 43 Occ=0.000000D+00 E= 2.103104D-02
MO Center= -6.3D-01, -2.1D-01, -4.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.874424 18 H s 277 3.038426 10 C py
334 2.784793 15 H s 130 -2.768301 5 C s
246 2.699686 9 C s 72 -2.627630 3 C s
344 -2.458682 16 H s 131 -2.271589 5 C px
73 -2.229438 3 C px 190 -2.016613 7 C py
Vector 44 Occ=0.000000D+00 E= 2.499637D-02
MO Center= 2.2D-01, -1.1D+00, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.163205 2 C s 314 -3.711943 13 H s
304 2.926192 12 H s 130 -2.634356 5 C s
344 -2.223235 16 H s 218 2.198306 8 C px
46 2.159122 2 C pz 217 -1.628287 8 C s
75 -1.504842 3 C pz 354 1.287458 17 H s
Vector 45 Occ=0.000000D+00 E= 2.757503D-02
MO Center= 1.4D+00, 3.8D-02, -2.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.833979 5 C s 354 -4.527290 17 H s
246 -4.396296 9 C s 324 -4.158333 14 H s
161 4.060228 6 C py 248 -4.015632 9 C py
344 3.681619 16 H s 131 3.573874 5 C px
218 -3.435502 8 C px 217 3.112634 8 C s
Vector 46 Occ=0.000000D+00 E= 4.028516D-02
MO Center= -2.1D-02, -5.7D-02, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.547504 9 C s 130 -9.000711 5 C s
72 -8.183479 3 C s 131 -7.806044 5 C px
161 -5.604465 6 C py 159 4.325935 6 C s
188 4.091015 7 C s 275 3.688937 10 C s
43 -3.363587 2 C s 73 -3.048984 3 C px
Vector 47 Occ=0.000000D+00 E= 5.173085D-02
MO Center= 9.3D-01, 1.4D+00, -1.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.220028 5 C s 217 12.066642 8 C s
188 -8.482008 7 C s 190 6.858144 7 C py
159 -6.443741 6 C s 334 -6.158606 15 H s
43 -5.168136 2 C s 131 5.106529 5 C px
275 -5.022068 10 C s 218 -4.925456 8 C px
Vector 48 Occ=0.000000D+00 E= 5.899475D-02
MO Center= 1.5D+00, 4.2D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.049371 2 C s 130 -1.999677 5 C s
314 -1.936989 13 H s 188 1.687484 7 C s
364 1.430605 18 H s 133 -1.286488 5 C pz
277 1.118419 10 C py 75 1.079697 3 C pz
354 -1.069932 17 H s 72 -0.917767 3 C s
Vector 49 Occ=0.000000D+00 E= 6.177243D-02
MO Center= 1.5D-02, -1.2D+00, -1.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.481264 2 C s 364 7.205033 18 H s
354 -5.194430 17 H s 277 4.493614 10 C py
248 -4.334910 9 C py 130 -4.169373 5 C s
188 3.879737 7 C s 275 -3.732430 10 C s
304 -3.635934 12 H s 217 3.148728 8 C s
Vector 50 Occ=0.000000D+00 E= 7.386189D-02
MO Center= -2.3D-01, -9.5D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.281937 2 C s 131 15.074311 5 C px
246 -8.423150 9 C s 159 -8.178321 6 C s
74 7.623264 3 C py 45 6.006077 2 C py
73 5.566730 3 C px 188 -5.441692 7 C s
130 4.615615 5 C s 72 4.583197 3 C s
Vector 51 Occ=0.000000D+00 E= 7.795053D-02
MO Center= 9.6D-01, 3.1D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.234795 2 C s 131 5.888865 5 C px
246 -3.935009 9 C s 74 2.906816 3 C py
72 2.841764 3 C s 73 2.337776 3 C px
159 -2.114407 6 C s 364 -1.940861 18 H s
130 1.856978 5 C s 188 -1.850800 7 C s
Vector 52 Occ=0.000000D+00 E= 9.637135D-02
MO Center= 1.4D+00, -5.1D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.101814 2 C s 131 15.163895 5 C px
130 11.747123 5 C s 217 11.625662 8 C s
159 -10.141135 6 C s 246 -9.185252 9 C s
72 7.780220 3 C s 73 7.668382 3 C px
188 -7.296924 7 C s 277 -5.961354 10 C py
Vector 53 Occ=0.000000D+00 E= 9.891792D-02
MO Center= 5.2D-01, -2.3D-01, 1.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.722481 8 C s 275 -7.746499 10 C s
130 7.237546 5 C s 159 -6.640772 6 C s
248 -5.651351 9 C py 131 4.747221 5 C px
218 -4.195943 8 C px 354 -3.902676 17 H s
304 -3.198055 12 H s 190 3.117731 7 C py
Vector 54 Occ=0.000000D+00 E= 9.972527D-02
MO Center= -6.9D-01, -2.2D-01, 1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.758755 8 C s 130 7.954790 5 C s
248 -6.526507 9 C py 275 -5.178698 10 C s
73 -4.537635 3 C px 276 -3.972580 10 C px
131 3.649150 5 C px 246 -3.525175 9 C s
160 -3.413279 6 C px 354 -3.344861 17 H s
Vector 55 Occ=0.000000D+00 E= 1.035800D-01
MO Center= 9.0D-01, 1.2D-01, -4.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.950736 8 C s 159 -13.472927 6 C s
275 -10.651663 10 C s 218 -8.285089 8 C px
188 -8.229764 7 C s 130 7.723921 5 C s
43 7.304376 2 C s 131 7.175338 5 C px
344 6.889149 16 H s 73 5.642927 3 C px
Vector 56 Occ=0.000000D+00 E= 1.085139D-01
MO Center= 2.3D+00, 1.1D+00, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.995295 3 C s 188 -6.801206 7 C s
334 6.555502 15 H s 218 -6.359739 8 C px
130 6.223080 5 C s 277 -5.845531 10 C py
190 -5.585963 7 C py 344 5.340322 16 H s
247 4.949138 9 C px 43 4.253305 2 C s
Vector 57 Occ=0.000000D+00 E= 1.130463D-01
MO Center= 9.8D-01, 3.6D-01, -5.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.993835 5 C s 246 -9.559604 9 C s
72 9.447741 3 C s 188 -5.948532 7 C s
131 5.630748 5 C px 217 5.609885 8 C s
218 -5.422904 8 C px 190 4.850640 7 C py
132 4.752422 5 C py 161 4.642939 6 C py
Vector 58 Occ=0.000000D+00 E= 1.150110D-01
MO Center= 2.0D+00, 6.5D-02, -2.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.965497 5 C s 190 8.090944 7 C py
188 -7.795588 7 C s 354 7.184041 17 H s
277 -6.798594 10 C py 217 6.492220 8 C s
364 -6.460097 18 H s 132 6.319615 5 C py
334 -6.274315 15 H s 248 6.224486 9 C py
Vector 59 Occ=0.000000D+00 E= 1.188986D-01
MO Center= 9.5D-01, -1.1D-01, -1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.224774 7 C s 246 -14.264549 9 C s
219 -11.773982 8 C py 364 9.428884 18 H s
277 8.265030 10 C py 275 -7.796230 10 C s
248 -7.114406 9 C py 324 -6.767472 14 H s
159 5.268143 6 C s 161 4.791357 6 C py
Vector 60 Occ=0.000000D+00 E= 1.250618D-01
MO Center= 1.5D+00, 6.4D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.901200 9 C s 130 -5.310727 5 C s
72 -4.689487 3 C s 248 4.277874 9 C py
161 -3.963738 6 C py 131 -3.639793 5 C px
249 3.648754 9 C pz 220 -3.321234 8 C pz
190 2.977396 7 C py 354 2.988904 17 H s
Vector 61 Occ=0.000000D+00 E= 1.284998D-01
MO Center= 1.1D+00, 2.2D-01, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.704415 8 C s 130 13.962158 5 C s
188 -13.920832 7 C s 218 -10.417134 8 C px
43 -9.665814 2 C s 159 -9.362975 6 C s
190 7.502961 7 C py 275 -5.996162 10 C s
276 -5.688791 10 C px 73 -5.628602 3 C px
Vector 62 Occ=0.000000D+00 E= 1.314323D-01
MO Center= 4.4D-01, -8.4D-01, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.171883 8 C s 130 18.871941 5 C s
43 -16.824509 2 C s 246 -13.720679 9 C s
275 -10.721729 10 C s 248 -10.520805 9 C py
218 -8.845000 8 C px 72 7.742627 3 C s
219 -7.717971 8 C py 131 6.622729 5 C px
Vector 63 Occ=0.000000D+00 E= 1.381170D-01
MO Center= -7.8D-02, -5.6D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.328708 8 C s 246 7.216328 9 C s
161 -6.162267 6 C py 304 -5.633777 12 H s
43 -5.592780 2 C s 190 5.560313 7 C py
314 5.289409 13 H s 73 -5.158843 3 C px
72 -4.874015 3 C s 46 -4.450911 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.412584D-01
MO Center= 8.7D-02, 5.0D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.466034 8 C s 275 -12.652406 10 C s
159 -12.219676 6 C s 190 8.709501 7 C py
161 -7.657959 6 C py 189 -7.529877 7 C px
72 -7.449439 3 C s 276 -6.100109 10 C px
188 -5.856615 7 C s 324 5.100446 14 H s
Vector 65 Occ=0.000000D+00 E= 1.484488D-01
MO Center= 3.4D-01, 1.4D+00, 2.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.563499 2 C s 246 -20.280277 9 C s
74 16.026733 3 C py 131 14.824149 5 C px
73 14.374275 3 C px 217 -14.055043 8 C s
161 13.581976 6 C py 188 12.222191 7 C s
190 -12.262686 7 C py 324 -9.720071 14 H s
Vector 66 Occ=0.000000D+00 E= 1.554977D-01
MO Center= -6.9D-02, -5.3D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.954905 8 C s 275 -7.044126 10 C s
43 6.531416 2 C s 133 -5.941980 5 C pz
248 -5.745627 9 C py 159 -5.711189 6 C s
304 4.832173 12 H s 314 -4.714234 13 H s
246 -4.444917 9 C s 278 3.561471 10 C pz
Vector 67 Occ=0.000000D+00 E= 1.579655D-01
MO Center= 1.0D-01, 6.0D-02, 9.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -4.814652 3 C pz 46 4.737979 2 C pz
43 4.403110 2 C s 217 3.880578 8 C s
131 3.689918 5 C px 159 -3.672817 6 C s
246 -3.685717 9 C s 304 3.305562 12 H s
314 -3.198942 13 H s 275 -2.914625 10 C s
Vector 68 Occ=0.000000D+00 E= 1.626514D-01
MO Center= -4.3D-01, -1.1D+00, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.383191 2 C s 131 11.119662 5 C px
246 -10.761985 9 C s 73 6.161090 3 C px
248 -6.123634 9 C py 159 -5.742470 6 C s
74 5.587971 3 C py 44 5.331232 2 C px
275 -5.132470 10 C s 354 -4.964932 17 H s
Vector 69 Occ=0.000000D+00 E= 1.653264D-01
MO Center= 9.3D-01, 1.1D+00, -5.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.453655 2 C s 246 -16.726696 9 C s
188 16.325831 7 C s 217 -15.813110 8 C s
219 -10.848736 8 C py 189 10.418578 7 C px
73 9.469699 3 C px 131 8.259602 5 C px
74 7.801134 3 C py 334 -6.567452 15 H s
Vector 70 Occ=0.000000D+00 E= 1.710526D-01
MO Center= 5.2D-01, -1.2D-01, 5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.065499 9 C s 188 -13.688392 7 C s
217 -13.055608 8 C s 219 11.469219 8 C py
275 11.209037 10 C s 247 5.948890 9 C px
248 5.962193 9 C py 43 -4.881783 2 C s
133 3.607759 5 C pz 191 3.431936 7 C pz
Vector 71 Occ=0.000000D+00 E= 1.738527D-01
MO Center= 3.3D-01, 1.5D-01, -1.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -20.687028 9 C s 43 20.574793 2 C s
217 18.359372 8 C s 74 13.056702 3 C py
275 -12.764686 10 C s 188 11.895398 7 C s
247 -10.147524 9 C px 159 -9.787129 6 C s
73 8.127475 3 C px 219 -8.143252 8 C py
Vector 72 Occ=0.000000D+00 E= 1.811933D-01
MO Center= 3.9D-01, -1.3D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.282232 8 C s 275 -15.380648 10 C s
364 14.128978 18 H s 159 -13.028811 6 C s
188 -10.007927 7 C s 218 -10.006065 8 C px
248 -9.883576 9 C py 246 9.596606 9 C s
277 9.593458 10 C py 276 -9.390011 10 C px
Vector 73 Occ=0.000000D+00 E= 1.861994D-01
MO Center= -3.0D-01, 2.5D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.950966 7 C s 130 43.172939 5 C s
72 33.719091 3 C s 43 -19.559746 2 C s
132 16.270806 5 C py 276 15.284075 10 C px
248 13.600600 9 C py 277 -11.584923 10 C py
131 11.027941 5 C px 159 -10.838662 6 C s
Vector 74 Occ=0.000000D+00 E= 1.993324D-01
MO Center= 3.4D-01, 1.7D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 38.664342 9 C s 275 23.749968 10 C s
219 23.593053 8 C py 188 -22.837281 7 C s
217 -21.853094 8 C s 248 17.705989 9 C py
130 -11.498118 5 C s 189 -11.488022 7 C px
247 9.860234 9 C px 72 -7.172133 3 C s
Vector 75 Occ=0.000000D+00 E= 2.086001D-01
MO Center= 5.4D-01, -1.2D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 58.012392 5 C s 246 -55.876614 9 C s
72 41.944816 3 C s 217 28.564894 8 C s
131 26.926905 5 C px 43 -23.087679 2 C s
161 20.960938 6 C py 219 -20.093511 8 C py
189 19.833247 7 C px 275 -19.532268 10 C s
Vector 76 Occ=0.000000D+00 E= 2.148784D-01
MO Center= 1.4D+00, 2.1D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.225781 8 C s 159 -20.682429 6 C s
275 -19.973312 10 C s 72 -10.474846 3 C s
189 -9.708077 7 C px 247 -7.922342 9 C px
218 -7.432864 8 C px 188 -6.701058 7 C s
161 -5.509295 6 C py 190 5.508580 7 C py
Vector 77 Occ=0.000000D+00 E= 2.192580D-01
MO Center= 4.0D-02, -5.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -29.650975 9 C s 130 29.421434 5 C s
217 27.454981 8 C s 131 19.065929 5 C px
275 -16.792008 10 C s 72 14.835663 3 C s
219 -13.703954 8 C py 248 -13.038687 9 C py
189 8.902025 7 C px 132 7.861609 5 C py
Vector 78 Occ=0.000000D+00 E= 2.210732D-01
MO Center= -4.5D-01, -9.1D-02, -4.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 61.861019 8 C s 159 -40.022907 6 C s
188 -32.392614 7 C s 43 31.584063 2 C s
131 27.389812 5 C px 275 -22.997602 10 C s
130 19.133927 5 C s 189 -15.076260 7 C px
190 15.003939 7 C py 218 -13.644313 8 C px
Vector 79 Occ=0.000000D+00 E= 2.250626D-01
MO Center= -1.5D-01, -2.6D-01, 9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.716188 2 C s 131 38.917073 5 C px
159 -33.525258 6 C s 188 -33.299460 7 C s
74 29.943238 3 C py 73 23.128083 3 C px
247 17.803754 9 C px 219 17.475565 8 C py
72 14.249700 3 C s 45 13.385686 2 C py
Vector 80 Occ=0.000000D+00 E= 2.376351D-01
MO Center= 2.0D-02, -2.7D-02, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.725458 3 C s 130 20.413501 5 C s
246 -18.070896 9 C s 217 -17.883648 8 C s
43 -13.932986 2 C s 189 13.269771 7 C px
131 10.278497 5 C px 74 -10.200222 3 C py
159 8.342175 6 C s 73 -7.298679 3 C px
Vector 81 Occ=0.000000D+00 E= 2.617566D-01
MO Center= 6.7D-01, 5.6D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.449072 8 C s 275 -20.195351 10 C s
190 14.757042 7 C py 247 -11.113918 9 C px
159 -10.575651 6 C s 160 -10.093780 6 C px
248 -9.994061 9 C py 219 -9.910366 8 C py
72 -9.445239 3 C s 334 -8.329393 15 H s
Vector 82 Occ=0.000000D+00 E= 2.643451D-01
MO Center= 1.3D+00, 6.1D-02, -8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.651899 7 C s 246 -33.075837 9 C s
219 -25.969862 8 C py 159 16.232305 6 C s
248 -15.863851 9 C py 277 15.533817 10 C py
189 15.443616 7 C px 247 -14.370109 9 C px
218 13.758468 8 C px 275 -13.341314 10 C s
Vector 83 Occ=0.000000D+00 E= 2.687529D-01
MO Center= -9.6D-02, 2.2D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.621171 7 C s 246 -35.750118 9 C s
219 -22.963518 8 C py 43 21.646940 2 C s
217 -17.002281 8 C s 189 16.277699 7 C px
130 -13.258964 5 C s 159 10.066258 6 C s
74 9.293845 3 C py 248 -9.225505 9 C py
Vector 84 Occ=0.000000D+00 E= 2.743116D-01
MO Center= -8.7D-01, -5.3D-01, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 42.472618 8 C s 72 -34.986715 3 C s
188 26.641254 7 C s 276 -23.945306 10 C px
73 -23.242582 3 C px 246 21.911436 9 C s
130 -21.442853 5 C s 161 -21.433154 6 C py
131 -20.301600 5 C px 248 -19.444831 9 C py
Vector 85 Occ=0.000000D+00 E= 2.780259D-01
MO Center= -2.1D-01, -4.7D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.574049 8 C s 43 -16.449868 2 C s
130 13.732084 5 C s 248 -12.479663 9 C py
275 -10.905333 10 C s 188 -8.727058 7 C s
159 -8.143029 6 C s 218 -7.745095 8 C px
276 -7.501726 10 C px 354 -6.915078 17 H s
Vector 86 Occ=0.000000D+00 E= 2.844784D-01
MO Center= 2.0D-01, 4.9D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.023010 5 C s 43 -23.745687 2 C s
246 -17.292897 9 C s 217 16.703205 8 C s
72 15.455682 3 C s 161 12.469067 6 C py
218 -10.484409 8 C px 219 -9.707913 8 C py
188 -8.257280 7 C s 275 -7.892321 10 C s
Vector 87 Occ=0.000000D+00 E= 2.903581D-01
MO Center= 7.7D-01, 8.7D-02, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.004432 7 C s 159 -14.857157 6 C s
43 14.578097 2 C s 247 14.164762 9 C px
73 12.218119 3 C px 218 -10.648876 8 C px
72 10.271090 3 C s 276 9.410107 10 C px
130 8.520667 5 C s 160 8.363233 6 C px
Vector 88 Occ=0.000000D+00 E= 3.032895D-01
MO Center= -1.4D+00, -4.5D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.455867 8 C s 43 -38.571047 2 C s
73 -23.928904 3 C px 276 -22.446476 10 C px
74 -20.868834 3 C py 72 -18.966962 3 C s
246 18.836799 9 C s 131 -17.437043 5 C px
275 -14.519474 10 C s 160 -13.792960 6 C px
Vector 89 Occ=0.000000D+00 E= 3.120228D-01
MO Center= -1.5D+00, -4.7D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 29.181169 9 C s 43 -21.943014 2 C s
131 -17.177444 5 C px 72 -15.438124 3 C s
74 -11.935611 3 C py 276 -10.625318 10 C px
161 -10.217201 6 C py 190 9.618464 7 C py
73 -9.041576 3 C px 217 8.977918 8 C s
Vector 90 Occ=0.000000D+00 E= 3.127422D-01
MO Center= -1.6D+00, -8.7D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.558999 2 C s 246 -18.522968 9 C s
131 11.156084 5 C px 72 9.370438 3 C s
73 8.486298 3 C px 159 -7.934902 6 C s
74 7.294730 3 C py 276 6.633301 10 C px
275 -6.192903 10 C s 219 -5.765324 8 C py
Vector 91 Occ=0.000000D+00 E= 3.187780D-01
MO Center= 6.1D-01, 4.6D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.305428 5 C s 188 -24.014113 7 C s
43 -19.819296 2 C s 72 19.757351 3 C s
74 -14.003509 3 C py 132 13.932129 5 C py
190 13.835430 7 C py 248 11.105819 9 C py
218 -9.050048 8 C px 189 8.211849 7 C px
Vector 92 Occ=0.000000D+00 E= 3.235310D-01
MO Center= -1.1D+00, -7.8D-03, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 16.947557 3 C py 131 12.575673 5 C px
159 -11.339054 6 C s 188 -11.029985 7 C s
160 7.008645 6 C px 43 6.559415 2 C s
73 5.993293 3 C px 190 5.911862 7 C py
130 5.713010 5 C s 314 5.457394 13 H s
Vector 93 Occ=0.000000D+00 E= 3.337559D-01
MO Center= 9.4D-01, 6.1D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 24.917725 9 C py 217 -23.178267 8 C s
188 -22.302781 7 C s 246 20.217403 9 C s
275 18.999892 10 C s 219 12.854489 8 C py
276 12.791355 10 C px 160 12.527022 6 C px
277 -12.535140 10 C py 190 10.828202 7 C py
Vector 94 Occ=0.000000D+00 E= 3.399185D-01
MO Center= 6.1D-01, 5.6D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.494689 8 C s 159 -21.310109 6 C s
218 -19.283234 8 C px 72 -17.739709 3 C s
275 -16.141116 10 C s 276 -15.245092 10 C px
190 13.484034 7 C py 246 12.637404 9 C s
189 -10.636360 7 C px 161 -10.571322 6 C py
Vector 95 Occ=0.000000D+00 E= 3.517793D-01
MO Center= -2.5D-02, 1.1D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.962399 2 C s 74 25.485771 3 C py
217 -22.597085 8 C s 73 21.654419 3 C px
130 -21.741674 5 C s 276 13.568686 10 C px
161 13.364549 6 C py 132 -12.346918 5 C py
190 -11.316301 7 C py 188 9.781272 7 C s
Vector 96 Occ=0.000000D+00 E= 3.649616D-01
MO Center= -1.2D+00, -5.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.204298 8 C s 72 -26.259518 3 C s
276 -19.584799 10 C px 43 -18.846398 2 C s
74 -17.258844 3 C py 73 -16.895056 3 C px
160 -16.243888 6 C px 275 -14.637344 10 C s
246 14.396774 9 C s 161 -13.340722 6 C py
Vector 97 Occ=0.000000D+00 E= 3.752214D-01
MO Center= -1.5D-01, -2.1D-01, -8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.943361 8 C s 159 -11.121926 6 C s
43 10.482705 2 C s 190 7.526877 7 C py
275 -7.084003 10 C s 131 6.958331 5 C px
74 6.126682 3 C py 160 -5.613100 6 C px
72 -5.545966 3 C s 126 -5.324903 5 C s
Vector 98 Occ=0.000000D+00 E= 4.010093D-01
MO Center= -6.9D-01, -3.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.467124 5 C s 246 -24.781418 9 C s
72 20.698133 3 C s 217 16.419057 8 C s
131 15.542849 5 C px 188 -14.116629 7 C s
14 12.876368 1 O s 159 -10.559999 6 C s
43 -10.139579 2 C s 275 -8.832638 10 C s
Vector 99 Occ=0.000000D+00 E= 4.091047D-01
MO Center= -6.3D-02, -4.8D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.079464 2 C s 131 25.789790 5 C px
74 16.945612 3 C py 159 -16.694289 6 C s
217 16.711589 8 C s 246 -15.929996 9 C s
275 -10.222974 10 C s 73 9.760297 3 C px
14 -9.290176 1 O s 271 -8.805968 10 C s
Vector 100 Occ=0.000000D+00 E= 4.114100D-01
MO Center= -1.1D+00, 1.4D-03, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.969129 2 C s 130 -28.615036 5 C s
72 -20.984047 3 C s 188 12.922849 7 C s
246 11.839788 9 C s 161 -11.510093 6 C py
73 10.248688 3 C px 74 9.976818 3 C py
189 -6.959850 7 C px 45 5.359785 2 C py
Vector 101 Occ=0.000000D+00 E= 4.333795D-01
MO Center= 1.3D+00, 4.5D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.076042 2 C s 246 -8.374746 9 C s
131 6.352703 5 C px 188 6.310482 7 C s
271 4.751384 10 C s 184 -4.211692 7 C s
276 4.062534 10 C px 213 -3.878434 8 C s
218 3.741924 8 C px 73 3.103947 3 C px
Vector 102 Occ=0.000000D+00 E= 4.361795D-01
MO Center= 1.7D+00, 3.7D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.024888 8 C s 276 -11.006904 10 C px
72 -10.877257 3 C s 43 -9.918496 2 C s
275 -7.717037 10 C s 188 7.557855 7 C s
160 -7.315741 6 C px 74 -6.976319 3 C py
73 -6.237191 3 C px 131 -6.224673 5 C px
Vector 103 Occ=0.000000D+00 E= 4.407312D-01
MO Center= 1.1D+00, 4.3D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.911851 2 C s 217 -8.753319 8 C s
130 -6.483609 5 C s 74 5.198317 3 C py
126 4.066195 5 C s 276 3.784105 10 C px
275 3.685016 10 C s 248 3.541888 9 C py
73 3.486600 3 C px 271 3.447185 10 C s
Vector 104 Occ=0.000000D+00 E= 4.527939D-01
MO Center= 4.6D-01, 3.2D-01, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.988238 8 C s 131 8.594787 5 C px
246 -6.534504 9 C s 101 6.479188 4 O s
74 -6.386351 3 C py 132 5.872369 5 C py
275 -5.396473 10 C s 14 -5.078586 1 O s
73 -5.035130 3 C px 155 -5.053584 6 C s
Vector 105 Occ=0.000000D+00 E= 4.693745D-01
MO Center= -8.5D-01, -9.1D-01, 2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.135284 2 C s 130 -11.160617 5 C s
217 -8.735369 8 C s 74 7.372337 3 C py
68 5.259695 3 C s 72 -4.952530 3 C s
45 4.877908 2 C py 73 4.172469 3 C px
46 4.073223 2 C pz 248 3.721626 9 C py
Vector 106 Occ=0.000000D+00 E= 4.737966D-01
MO Center= -4.2D-01, -3.0D-01, 8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.199137 9 C s 130 -9.456682 5 C s
43 8.746656 2 C s 72 -8.481190 3 C s
189 -6.256608 7 C px 161 -6.151453 6 C py
219 6.065623 8 C py 184 -5.399121 7 C s
14 -4.465354 1 O s 39 4.383149 2 C s
Vector 107 Occ=0.000000D+00 E= 4.831051D-01
MO Center= 4.2D-01, 5.1D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -28.200942 5 C s 43 26.449515 2 C s
72 -19.659970 3 C s 188 15.130453 7 C s
74 9.899290 3 C py 246 9.434961 9 C s
189 -8.453106 7 C px 160 -7.595883 6 C px
277 7.369039 10 C py 132 -6.320230 5 C py
Vector 108 Occ=0.000000D+00 E= 4.931040D-01
MO Center= 4.1D-01, -3.8D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.068744 8 C s 131 -13.237265 5 C px
72 -12.231454 3 C s 43 -12.078516 2 C s
275 -11.725521 10 C s 246 11.458090 9 C s
271 9.713513 10 C s 74 -9.221066 3 C py
161 -8.788571 6 C py 276 -7.644220 10 C px
Vector 109 Occ=0.000000D+00 E= 4.951487D-01
MO Center= 5.7D-01, -1.3D-01, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.071567 8 C s 275 -10.847143 10 C s
248 -7.429821 9 C py 43 -7.266012 2 C s
188 6.930615 7 C s 246 -6.938141 9 C s
276 -6.857861 10 C px 68 -5.780024 3 C s
219 -5.685319 8 C py 155 5.433015 6 C s
Vector 110 Occ=0.000000D+00 E= 5.064012D-01
MO Center= 8.4D-01, -5.0D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.444075 9 C s 271 -6.884423 10 C s
213 -4.850065 8 C s 39 -4.760208 2 C s
68 4.611518 3 C s 248 4.389235 9 C py
354 3.670343 17 H s 190 -3.553661 7 C py
353 3.408031 17 H s 243 -3.365335 9 C px
Vector 111 Occ=0.000000D+00 E= 5.136832D-01
MO Center= 1.5D+00, 8.1D-01, -4.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.663405 7 C s 130 -11.122348 5 C s
43 10.577748 2 C s 217 -10.258388 8 C s
74 8.619931 3 C py 132 -7.299456 5 C py
246 -6.316718 9 C s 184 -6.063249 7 C s
155 5.513819 6 C s 213 5.369063 8 C s
Vector 112 Occ=0.000000D+00 E= 5.166642D-01
MO Center= 1.6D+00, 3.5D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.079890 7 C s 130 -10.648723 5 C s
43 9.463412 2 C s 74 6.382129 3 C py
132 -5.862969 5 C py 217 -4.980252 8 C s
72 -4.460434 3 C s 155 4.466823 6 C s
184 -4.394816 7 C s 219 -4.245594 8 C py
Vector 113 Occ=0.000000D+00 E= 5.192488D-01
MO Center= -4.0D-01, 8.5D-03, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.567524 8 C s 188 -10.844684 7 C s
39 9.976563 2 C s 130 9.365413 5 C s
132 6.402618 5 C py 246 6.150096 9 C s
131 5.988417 5 C px 73 -5.746600 3 C px
74 -5.549219 3 C py 190 5.318312 7 C py
Vector 114 Occ=0.000000D+00 E= 5.299520D-01
MO Center= 5.3D-01, 2.1D-01, 2.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.262574 2 C s 39 5.643441 2 C s
131 3.876175 5 C px 14 -2.904039 1 O s
217 2.636259 8 C s 188 2.185149 7 C s
160 -1.990460 6 C px 271 -1.849181 10 C s
101 -1.676004 4 O s 303 -1.628072 12 H s
Vector 115 Occ=0.000000D+00 E= 5.547014D-01
MO Center= -2.0D-01, -6.6D-01, -3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.804469 2 C s 246 -9.608513 9 C s
131 8.499289 5 C px 39 6.517445 2 C s
73 4.893833 3 C px 74 4.361613 3 C py
303 -3.996842 12 H s 72 3.489478 3 C s
276 3.501470 10 C px 161 3.421619 6 C py
Vector 116 Occ=0.000000D+00 E= 5.643221D-01
MO Center= 5.9D-01, 1.3D-01, 6.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.601374 7 C s 43 4.168371 2 C s
155 -3.602587 6 C s 304 3.407670 12 H s
184 3.290331 7 C s 46 3.153457 2 C pz
75 -2.973534 3 C pz 72 -2.949127 3 C s
160 -2.795624 6 C px 68 2.767150 3 C s
Vector 117 Occ=0.000000D+00 E= 5.745542D-01
MO Center= -7.0D-01, -3.3D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.154792 3 C s 217 -14.241606 8 C s
130 12.878884 5 C s 246 -9.786473 9 C s
43 -9.684783 2 C s 161 7.703514 6 C py
189 6.488304 7 C px 160 6.425130 6 C px
188 -6.351859 7 C s 275 5.733025 10 C s
Vector 118 Occ=0.000000D+00 E= 5.859121D-01
MO Center= -7.3D-01, -3.0D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.381183 2 C s 246 15.217803 9 C s
159 -14.078287 6 C s 72 -13.275078 3 C s
217 11.918030 8 C s 130 -11.231467 5 C s
189 -10.687170 7 C px 219 10.067020 8 C py
74 8.978112 3 C py 161 -7.605727 6 C py
Vector 119 Occ=0.000000D+00 E= 5.899456D-01
MO Center= 8.9D-01, 2.5D-01, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.374001 9 C s 72 -4.455652 3 C s
217 4.218265 8 C s 131 -3.799674 5 C px
39 3.478156 2 C s 276 -3.394513 10 C px
43 -3.310309 2 C s 73 -3.113752 3 C px
130 -2.876756 5 C s 184 2.835983 7 C s
Vector 120 Occ=0.000000D+00 E= 6.042567D-01
MO Center= 2.0D-01, -6.4D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.121176 8 C s 43 -13.635507 2 C s
39 -11.819275 2 C s 275 -10.982933 10 C s
130 10.513302 5 C s 213 -9.639047 8 C s
242 8.825890 9 C s 248 -7.656392 9 C py
184 5.796601 7 C s 276 -5.576215 10 C px
Vector 121 Occ=0.000000D+00 E= 6.052997D-01
MO Center= 8.7D-01, 3.6D-03, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.700778 8 C s 43 -15.466103 2 C s
72 -11.450810 3 C s 276 -10.833156 10 C px
246 10.034932 9 C s 73 -8.642898 3 C px
131 -8.021551 5 C px 248 -6.911522 9 C py
74 -6.724079 3 C py 275 -6.510692 10 C s
Vector 122 Occ=0.000000D+00 E= 6.149132D-01
MO Center= 9.6D-02, -2.9D-02, -7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.516323 2 C s 68 -15.036313 3 C s
39 13.796404 2 C s 213 -12.016953 8 C s
73 11.160652 3 C px 74 11.144015 3 C py
159 -10.657084 6 C s 277 -6.010523 10 C py
246 -5.931065 9 C s 242 5.638277 9 C s
Vector 123 Occ=0.000000D+00 E= 6.188074D-01
MO Center= 5.7D-01, -2.6D-02, -7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.475919 8 C s 159 -13.338833 6 C s
188 -11.722265 7 C s 189 -10.564197 7 C px
276 -9.172481 10 C px 131 8.790149 5 C px
242 8.531269 9 C s 43 8.126509 2 C s
275 -7.865098 10 C s 246 7.651164 9 C s
Vector 124 Occ=0.000000D+00 E= 6.215941D-01
MO Center= 4.2D-01, -1.0D-02, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 29.871660 9 C s 131 -23.061986 5 C px
43 -20.178308 2 C s 130 -19.813506 5 C s
217 -18.444278 8 C s 159 17.763734 6 C s
72 -15.941394 3 C s 275 14.106111 10 C s
73 -11.238839 3 C px 74 -11.149582 3 C py
Vector 125 Occ=0.000000D+00 E= 6.297076D-01
MO Center= 1.7D+00, 1.5D-01, -1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.861824 8 C s 184 13.736158 7 C s
188 -13.593666 7 C s 159 -13.298344 6 C s
130 12.532922 5 C s 275 -10.533852 10 C s
271 9.531988 10 C s 213 -8.541064 8 C s
131 7.432451 5 C px 190 6.292334 7 C py
Vector 126 Occ=0.000000D+00 E= 6.320750D-01
MO Center= 6.2D-01, -1.7D-01, 4.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.659434 9 C s 217 -7.474608 8 C s
43 -6.708051 2 C s 275 6.114568 10 C s
126 5.525200 5 C s 131 -5.471061 5 C px
159 5.491608 6 C s 130 -4.906877 5 C s
72 -4.517852 3 C s 219 4.351214 8 C py
Vector 127 Occ=0.000000D+00 E= 6.405851D-01
MO Center= 9.1D-01, 1.3D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.407159 7 C s 217 12.591563 8 C s
275 -9.405674 10 C s 247 -8.531938 9 C px
219 -8.344295 8 C py 246 -7.692441 9 C s
155 7.352085 6 C s 72 -7.313778 3 C s
43 7.037051 2 C s 130 -6.712023 5 C s
Vector 128 Occ=0.000000D+00 E= 6.436796D-01
MO Center= 7.9D-01, 2.3D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.853630 7 C s 159 16.715043 6 C s
43 -13.794005 2 C s 130 -13.744748 5 C s
72 -12.507053 3 C s 219 -12.328164 8 C py
247 -12.054497 9 C px 277 11.492643 10 C py
73 -10.657068 3 C px 131 -10.122737 5 C px
Vector 129 Occ=0.000000D+00 E= 6.541005D-01
MO Center= 6.7D-01, 1.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.802046 2 C s 131 11.974871 5 C px
213 9.351151 8 C s 155 -8.971902 6 C s
68 -6.521024 3 C s 126 6.009702 5 C s
184 5.905887 7 C s 271 -5.751588 10 C s
246 -4.253927 9 C s 74 4.129953 3 C py
Vector 130 Occ=0.000000D+00 E= 6.664833D-01
MO Center= 1.1D+00, 1.8D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.181506 2 C s 131 7.243575 5 C px
159 -4.982264 6 C s 184 3.899195 7 C s
217 3.880084 8 C s 160 -3.254413 6 C px
74 3.153277 3 C py 190 2.951080 7 C py
275 -2.746951 10 C s 73 2.638228 3 C px
Vector 131 Occ=0.000000D+00 E= 6.709418D-01
MO Center= 1.6D+00, 1.4D+00, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 53.842640 8 C s 130 46.332727 5 C s
188 -26.488938 7 C s 275 -23.425410 10 C s
218 -22.870439 8 C px 131 21.926260 5 C px
159 -21.369881 6 C s 246 -18.616732 9 C s
43 -17.702910 2 C s 72 16.155855 3 C s
Vector 132 Occ=0.000000D+00 E= 6.715407D-01
MO Center= 8.1D-01, 3.5D-01, -4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.574281 6 C py 242 -4.049886 9 C s
72 4.003182 3 C s 68 3.689367 3 C s
276 3.704113 10 C px 126 -3.514139 5 C s
73 3.455261 3 C px 43 3.399244 2 C s
184 3.320779 7 C s 188 -3.172374 7 C s
Vector 133 Occ=0.000000D+00 E= 6.742534D-01
MO Center= 1.4D+00, 2.3D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.179925 9 C s 248 16.762302 9 C py
217 -16.668549 8 C s 275 13.990951 10 C s
131 -11.958264 5 C px 242 -11.310211 9 C s
184 9.688574 7 C s 219 9.368799 8 C py
188 -8.890516 7 C s 190 8.641358 7 C py
Vector 134 Occ=0.000000D+00 E= 6.785388D-01
MO Center= 5.2D-01, 6.8D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.477128 7 C s 246 -19.178951 9 C s
43 18.432445 2 C s 190 -17.656723 7 C py
161 16.543174 6 C py 217 -15.658511 8 C s
277 13.557667 10 C py 132 -12.772889 5 C py
74 11.921289 3 C py 248 -10.011577 9 C py
Vector 135 Occ=0.000000D+00 E= 6.964011D-01
MO Center= -2.4D-01, -5.6D-01, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.446320 2 C s 130 -12.668554 5 C s
73 9.356100 3 C px 217 -8.647144 8 C s
74 7.479045 3 C py 276 6.436626 10 C px
45 4.659039 2 C py 242 -4.605355 9 C s
271 4.452634 10 C s 44 4.350751 2 C px
Vector 136 Occ=0.000000D+00 E= 7.050252D-01
MO Center= 2.0D-01, 1.3D-01, 3.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.280126 2 C s 74 11.206767 3 C py
159 -8.069109 6 C s 271 -7.873882 10 C s
131 7.689896 5 C px 73 7.036016 3 C px
155 6.965911 6 C s 126 -5.469401 5 C s
130 -5.130828 5 C s 132 -4.622174 5 C py
Vector 137 Occ=0.000000D+00 E= 7.150264D-01
MO Center= 8.8D-01, 3.2D-01, 1.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.769753 2 C s 246 -13.546454 9 C s
131 11.135846 5 C px 126 -9.055833 5 C s
39 8.292466 2 C s 74 7.105855 3 C py
242 6.584671 9 C s 188 5.770097 7 C s
248 -5.592699 9 C py 72 4.892377 3 C s
Vector 138 Occ=0.000000D+00 E= 7.260566D-01
MO Center= 2.0D-01, 8.7D-02, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.914245 3 C s 126 -13.848004 5 C s
271 8.746897 10 C s 39 -8.456993 2 C s
184 7.790955 7 C s 130 7.495689 5 C s
188 -7.130633 7 C s 155 -6.024159 6 C s
14 5.772869 1 O s 132 4.920113 5 C py
Vector 139 Occ=0.000000D+00 E= 7.416771D-01
MO Center= 3.9D-01, 1.9D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.276406 2 C s 68 -6.914787 3 C s
217 -6.868910 8 C s 246 -6.502095 9 C s
131 6.451256 5 C px 74 5.900655 3 C py
213 3.810930 8 C s 73 3.689370 3 C px
188 3.552411 7 C s 271 -3.228935 10 C s
Vector 140 Occ=0.000000D+00 E= 7.652849D-01
MO Center= 3.4D-01, 2.4D-01, 8.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -10.944435 9 C s 43 10.548983 2 C s
131 7.661178 5 C px 155 7.065095 6 C s
72 6.950869 3 C s 73 6.935956 3 C px
74 6.881997 3 C py 217 -6.356502 8 C s
276 5.936206 10 C px 213 5.841239 8 C s
Vector 141 Occ=0.000000D+00 E= 7.709944D-01
MO Center= 1.6D+00, 5.1D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.972396 10 C s 184 13.227344 7 C s
242 13.009223 9 C s 155 -12.607456 6 C s
126 11.481482 5 C s 213 -10.705720 8 C s
217 -8.365790 8 C s 218 6.924695 8 C px
190 -6.481815 7 C py 275 5.413122 10 C s
Vector 142 Occ=0.000000D+00 E= 7.804265D-01
MO Center= 1.5D+00, 8.7D-02, -1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.633250 7 C s 246 -13.684849 9 C s
219 -8.138877 8 C py 215 7.941317 8 C py
185 -6.839153 7 C px 39 -6.278533 2 C s
243 5.790721 9 C px 190 -5.621411 7 C py
244 5.469784 9 C py 68 5.238533 3 C s
Vector 143 Occ=0.000000D+00 E= 7.913336D-01
MO Center= -9.1D-03, 1.0D-01, 9.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.260020 3 C s 39 9.766853 2 C s
217 9.468182 8 C s 130 -7.861881 5 C s
161 -5.569752 6 C py 188 5.484200 7 C s
246 5.504016 9 C s 276 -5.128706 10 C px
160 -4.347985 6 C px 275 -4.260217 10 C s
Vector 144 Occ=0.000000D+00 E= 7.984150D-01
MO Center= 5.5D-02, 7.9D-02, 7.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.347497 2 C s 130 -5.656444 5 C s
271 -4.587032 10 C s 69 4.264164 3 C px
74 4.214380 3 C py 72 -4.146079 3 C s
159 -3.832885 6 C s 185 3.221627 7 C px
157 3.001861 6 C py 189 -2.849049 7 C px
Vector 145 Occ=0.000000D+00 E= 8.127537D-01
MO Center= -3.1D-01, -1.4D-01, -1.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.360889 2 C s 217 6.525326 8 C s
188 5.860909 7 C s 43 -5.307038 2 C s
72 -5.012766 3 C s 70 4.866626 3 C py
74 -4.549011 3 C py 276 -4.557554 10 C px
73 -4.315380 3 C px 271 4.184670 10 C s
Vector 146 Occ=0.000000D+00 E= 8.530881D-01
MO Center= -8.8D-02, -4.5D-01, -3.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -9.340227 10 C px 128 9.109459 5 C py
43 8.976814 2 C s 217 -7.559672 8 C s
130 -6.394744 5 C s 155 -5.795022 6 C s
242 5.262100 9 C s 156 5.114716 6 C px
39 4.257660 2 C s 14 -4.192960 1 O s
Vector 147 Occ=0.000000D+00 E= 8.633783D-01
MO Center= 4.9D-01, -7.5D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.651792 2 C s 126 18.559276 5 C s
217 17.848966 8 C s 68 -14.534533 3 C s
43 -9.072446 2 C s 73 -8.164841 3 C px
74 -8.043584 3 C py 276 -7.658600 10 C px
160 -5.936689 6 C px 275 -5.885098 10 C s
Vector 148 Occ=0.000000D+00 E= 9.177521D-01
MO Center= 1.3D-01, -3.2D-01, 8.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.721422 6 C s 271 7.651218 10 C s
128 7.329742 5 C py 157 4.020589 6 C py
101 3.715957 4 O s 186 -3.423669 7 C py
131 3.361545 5 C px 70 -3.321187 3 C py
126 -3.290037 5 C s 69 3.171046 3 C px
Vector 149 Occ=0.000000D+00 E= 9.349112D-01
MO Center= 1.4D+00, 5.3D-01, -8.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.686089 10 C s 155 -7.651907 6 C s
157 6.215280 6 C py 273 6.126426 10 C py
186 -5.902263 7 C py 128 5.270176 5 C py
242 -5.064149 9 C s 244 -4.980878 9 C py
184 3.732862 7 C s 243 3.160669 9 C px
Vector 150 Occ=0.000000D+00 E= 9.413512D-01
MO Center= 1.6D-01, 4.4D-03, 7.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.247077 5 C py 271 8.810305 10 C s
155 -8.262487 6 C s 70 -5.487844 3 C py
101 4.186166 4 O s 127 -3.495070 5 C px
130 3.287137 5 C s 131 3.200720 5 C px
188 -3.070856 7 C s 68 -2.968447 3 C s
Vector 151 Occ=0.000000D+00 E= 9.472921D-01
MO Center= 4.6D-02, -3.5D-01, -7.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.465169 6 C s 128 8.222852 5 C py
217 -7.803549 8 C s 69 5.602987 3 C px
126 -5.373716 5 C s 271 5.325852 10 C s
184 5.235794 7 C s 213 -4.989213 8 C s
214 4.816160 8 C px 186 -4.267156 7 C py
Vector 152 Occ=0.000000D+00 E= 9.546404D-01
MO Center= -8.5D-02, -1.6D-01, 9.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.436290 5 C s 246 -11.273531 9 C s
72 10.367048 3 C s 131 9.974111 5 C px
188 -7.543113 7 C s 127 -6.538242 5 C px
68 -6.121848 3 C s 271 6.138981 10 C s
242 -4.589061 9 C s 276 4.609692 10 C px
Vector 153 Occ=0.000000D+00 E= 9.820926D-01
MO Center= -2.0D-01, -5.1D-01, 3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.290997 8 C s 276 7.319359 10 C px
43 7.007911 2 C s 72 6.233621 3 C s
188 -5.458743 7 C s 131 5.423540 5 C px
132 5.342080 5 C py 272 -5.301942 10 C px
248 4.976456 9 C py 246 -4.666995 9 C s
Vector 154 Occ=0.000000D+00 E= 9.871916D-01
MO Center= 1.2D-01, -1.5D-02, -9.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.225140 10 C s 213 8.603476 8 C s
242 -8.613572 9 C s 39 -7.225371 2 C s
214 -5.786158 8 C px 188 -5.641941 7 C s
126 5.215239 5 C s 69 -4.859238 3 C px
128 4.674539 5 C py 43 -4.243829 2 C s
Vector 155 Occ=0.000000D+00 E= 1.003504D+00
MO Center= -2.1D-02, -2.6D-01, -1.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.031271 9 C s 72 7.474825 3 C s
217 -6.679998 8 C s 161 4.911645 6 C py
130 4.076479 5 C s 276 3.758626 10 C px
190 -3.567566 7 C py 160 3.163731 6 C px
131 3.046086 5 C px 189 3.038474 7 C px
Vector 156 Occ=0.000000D+00 E= 1.012477D+00
MO Center= 1.3D+00, 3.1D-01, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.050981 9 C s 39 2.857272 2 C s
68 -2.818713 3 C s 213 -2.501827 8 C s
271 -2.081790 10 C s 131 1.917926 5 C px
214 1.860803 8 C px 14 -1.769815 1 O s
43 1.763912 2 C s 10 1.582786 1 O s
Vector 157 Occ=0.000000D+00 E= 1.037485D+00
MO Center= 1.5D-01, 4.5D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.010953 3 C s 155 4.738323 6 C s
73 4.268335 3 C px 128 -4.249727 5 C py
217 -4.235619 8 C s 276 4.190015 10 C px
126 -4.087467 5 C s 127 3.957018 5 C px
246 -3.964634 9 C s 70 3.741494 3 C py
Vector 158 Occ=0.000000D+00 E= 1.043083D+00
MO Center= -4.9D-01, 1.8D-02, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.842886 2 C s 128 -8.362971 5 C py
43 7.755478 2 C s 70 6.794411 3 C py
155 6.357263 6 C s 271 -6.333842 10 C s
246 -6.295274 9 C s 72 6.180712 3 C s
127 5.996846 5 C px 276 5.134278 10 C px
Vector 159 Occ=0.000000D+00 E= 1.045049D+00
MO Center= 8.7D-01, -2.3D-01, -1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.798904 2 C s 43 8.047808 2 C s
271 -8.020281 10 C s 127 4.571974 5 C px
130 -4.267073 5 C s 70 4.094567 3 C py
213 -4.027745 8 C s 128 -3.844360 5 C py
242 3.709943 9 C s 188 2.965596 7 C s
Vector 160 Occ=0.000000D+00 E= 1.064316D+00
MO Center= -5.7D-01, 1.2D-02, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.256951 5 C s 155 -11.750340 6 C s
72 -8.581815 3 C s 68 -8.312478 3 C s
130 -7.557954 5 C s 213 -6.886612 8 C s
43 6.196080 2 C s 246 5.944455 9 C s
128 5.796505 5 C py 101 5.689406 4 O s
Vector 161 Occ=0.000000D+00 E= 1.074370D+00
MO Center= -5.4D-01, -1.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.373590 5 C s 72 15.630506 3 C s
246 -11.531223 9 C s 242 -10.624381 9 C s
188 -9.961456 7 C s 68 -7.562127 3 C s
43 -7.231694 2 C s 69 -6.867212 3 C px
184 -6.655525 7 C s 161 6.531162 6 C py
Vector 162 Occ=0.000000D+00 E= 1.084682D+00
MO Center= 6.8D-01, -3.4D-02, 5.2D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.091169 2 C s 126 6.713050 5 C s
271 -5.743946 10 C s 39 5.686594 2 C s
213 -3.652423 8 C s 127 3.197224 5 C px
159 -3.208016 6 C s 155 -3.179195 6 C s
74 2.888216 3 C py 217 2.726692 8 C s
Vector 163 Occ=0.000000D+00 E= 1.097472D+00
MO Center= 5.5D-01, -2.7D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.985262 6 C s 127 -5.938835 5 C px
68 -5.893840 3 C s 69 -5.473785 3 C px
43 -5.108961 2 C s 126 4.633887 5 C s
128 -4.604757 5 C py 131 -4.422123 5 C px
184 -4.228097 7 C s 242 3.895123 9 C s
Vector 164 Occ=0.000000D+00 E= 1.104087D+00
MO Center= 7.8D-03, 4.4D-02, 4.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.576876 2 C s 126 -8.586192 5 C s
131 7.262488 5 C px 68 6.764206 3 C s
127 6.485404 5 C px 69 5.479637 3 C px
39 5.447208 2 C s 74 4.848972 3 C py
246 -4.145302 9 C s 14 -4.015428 1 O s
Vector 165 Occ=0.000000D+00 E= 1.121079D+00
MO Center= -1.0D-03, 2.2D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.179938 10 C s 127 -15.900874 5 C px
68 -11.642793 3 C s 242 -9.928749 9 C s
43 -9.802169 2 C s 213 9.745611 8 C s
273 9.729753 10 C py 74 -8.448292 3 C py
131 -8.440673 5 C px 217 -8.365038 8 C s
Vector 166 Occ=0.000000D+00 E= 1.124122D+00
MO Center= -8.1D-01, -4.1D-01, 7.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.878338 5 C s 130 -7.803866 5 C s
155 -7.647904 6 C s 72 -7.188194 3 C s
131 -6.700835 5 C px 184 6.191487 7 C s
188 6.137662 7 C s 246 4.630025 9 C s
39 -4.141962 2 C s 68 -3.849056 3 C s
Vector 167 Occ=0.000000D+00 E= 1.128199D+00
MO Center= -9.0D-01, 5.0D-01, 2.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.310904 6 C s 184 -15.137630 7 C s
242 -15.146459 9 C s 213 14.824304 8 C s
271 12.942643 10 C s 43 -12.515566 2 C s
127 -11.427699 5 C px 68 -10.675294 3 C s
246 9.575067 9 C s 126 -9.212703 5 C s
Vector 168 Occ=0.000000D+00 E= 1.138859D+00
MO Center= -6.9D-01, -2.1D-01, -2.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.315801 5 C s 242 21.749000 9 C s
184 19.460428 7 C s 213 -18.160208 8 C s
271 -18.004946 10 C s 155 -17.909387 6 C s
186 -8.811173 7 C py 68 -8.415692 3 C s
214 8.179427 8 C px 217 -8.190216 8 C s
Vector 169 Occ=0.000000D+00 E= 1.146845D+00
MO Center= 2.8D-01, 3.5D-01, 6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -18.666740 9 C s 213 17.042809 8 C s
155 15.143198 6 C s 184 -14.916674 7 C s
126 -11.782149 5 C s 271 11.283009 10 C s
214 -8.472573 8 C px 186 6.740393 7 C py
156 6.313223 6 C px 217 6.165361 8 C s
Vector 170 Occ=0.000000D+00 E= 1.155928D+00
MO Center= -9.8D-01, -4.8D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.922563 2 C s 184 -18.885901 7 C s
155 17.338357 6 C s 271 16.500992 10 C s
213 15.663912 8 C s 130 -15.525279 5 C s
242 -14.620279 9 C s 126 -13.206933 5 C s
188 10.225771 7 C s 74 9.323529 3 C py
Vector 171 Occ=0.000000D+00 E= 1.162475D+00
MO Center= -1.3D+00, -3.7D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.046614 3 C s 39 -8.734696 2 C s
217 -5.553207 8 C s 246 -5.091842 9 C s
14 4.471076 1 O s 127 4.207939 5 C px
189 3.424908 7 C px 276 3.309383 10 C px
128 3.198505 5 C py 213 -3.103452 8 C s
Vector 172 Occ=0.000000D+00 E= 1.174333D+00
MO Center= -7.9D-01, -5.6D-01, 2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.096352 5 C s 271 -20.453836 10 C s
184 16.488353 7 C s 213 -14.568989 8 C s
155 -13.122391 6 C s 127 10.373505 5 C px
242 9.989076 9 C s 273 -9.731302 10 C py
39 -7.655953 2 C s 186 -6.545769 7 C py
Vector 173 Occ=0.000000D+00 E= 1.176328D+00
MO Center= 1.1D+00, -3.8D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.816111 8 C s 43 -8.169106 2 C s
155 -7.850291 6 C s 275 -7.287552 10 C s
276 -6.700813 10 C px 74 -6.521589 3 C py
73 -5.811400 3 C px 242 5.785120 9 C s
184 -5.566930 7 C s 72 -5.310793 3 C s
Vector 174 Occ=0.000000D+00 E= 1.198628D+00
MO Center= 6.9D-02, 1.3D-01, -2.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.515232 7 C s 271 -17.831959 10 C s
155 -14.105329 6 C s 127 13.058590 5 C px
242 12.691785 9 C s 130 12.016454 5 C s
68 11.463016 3 C s 188 -10.429929 7 C s
156 -9.028565 6 C px 72 7.319622 3 C s
Vector 175 Occ=0.000000D+00 E= 1.218123D+00
MO Center= -2.1D-01, -1.3D-02, 4.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.137222 8 C s 43 11.631223 2 C s
155 11.396596 6 C s 242 -10.882685 9 C s
130 -8.567213 5 C s 126 -8.381576 5 C s
39 7.775559 2 C s 74 7.118553 3 C py
246 6.884938 9 C s 127 -6.342821 5 C px
Vector 176 Occ=0.000000D+00 E= 1.223974D+00
MO Center= 2.8D-01, 2.6D-01, 6.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.545361 8 C s 184 -13.493242 7 C s
126 -12.266585 5 C s 242 -9.847713 9 C s
217 8.376695 8 C s 214 -7.387576 8 C px
43 7.311958 2 C s 271 7.225777 10 C s
131 5.667044 5 C px 275 -5.499426 10 C s
Vector 177 Occ=0.000000D+00 E= 1.228776D+00
MO Center= -4.8D-01, -4.9D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.380664 2 C s 155 7.083500 6 C s
242 -6.586957 9 C s 126 5.852731 5 C s
130 -5.090851 5 C s 68 -4.904970 3 C s
213 -4.504550 8 C s 246 4.223587 9 C s
185 4.120621 7 C px 272 4.056687 10 C px
Vector 178 Occ=0.000000D+00 E= 1.242183D+00
MO Center= 6.0D-02, -4.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.872138 8 C s 213 -10.145962 8 C s
126 9.625801 5 C s 43 6.856007 2 C s
72 -6.569370 3 C s 157 5.438683 6 C py
272 5.151787 10 C px 275 -4.913492 10 C s
159 -4.736893 6 C s 244 4.475027 9 C py
Vector 179 Occ=0.000000D+00 E= 1.257468D+00
MO Center= 2.0D-01, 1.9D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.483164 2 C s 246 -6.361046 9 C s
184 -6.263137 7 C s 74 -4.438205 3 C py
219 -4.309869 8 C py 188 3.819465 7 C s
215 3.834754 8 C py 247 -3.536410 9 C px
130 3.465226 5 C s 217 3.461103 8 C s
Vector 180 Occ=0.000000D+00 E= 1.272212D+00
MO Center= -1.6D-01, -1.0D-03, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.141608 3 C s 217 12.967302 8 C s
242 -8.169865 9 C s 246 6.307160 9 C s
72 -5.849630 3 C s 188 -5.643934 7 C s
131 5.190561 5 C px 189 -4.959921 7 C px
126 -4.901086 5 C s 276 -4.693841 10 C px
Vector 181 Occ=0.000000D+00 E= 1.285638D+00
MO Center= 7.4D-01, 2.1D-01, 6.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.285873 2 C s 184 -7.477244 7 C s
126 5.830628 5 C s 155 5.820407 6 C s
272 5.216972 10 C px 74 4.311766 3 C py
271 -4.213692 10 C s 246 -4.151740 9 C s
128 -3.878202 5 C py 188 3.719570 7 C s
Vector 182 Occ=0.000000D+00 E= 1.289699D+00
MO Center= 8.2D-02, 9.7D-02, 1.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.125286 5 C s 271 -15.303320 10 C s
217 -12.028541 8 C s 242 7.901311 9 C s
68 7.336756 3 C s 273 -6.141115 10 C py
275 5.511327 10 C s 128 -5.202343 5 C py
69 -4.728586 3 C px 101 -4.694813 4 O s
Vector 183 Occ=0.000000D+00 E= 1.309298D+00
MO Center= 4.2D-01, 1.2D-01, 8.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.068406 5 C s 155 -9.500730 6 C s
43 -6.852946 2 C s 159 6.850505 6 C s
217 -6.770654 8 C s 68 6.262297 3 C s
271 -5.542758 10 C s 213 5.252671 8 C s
97 -5.169716 4 O s 188 4.135007 7 C s
Vector 184 Occ=0.000000D+00 E= 1.313274D+00
MO Center= 1.1D+00, -5.4D-02, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.045357 8 C s 68 -6.552019 3 C s
39 6.249866 2 C s 97 -5.332284 4 O s
43 5.215388 2 C s 271 5.015076 10 C s
159 -4.623044 6 C s 128 -4.259232 5 C py
242 -4.005302 9 C s 127 -3.722560 5 C px
Vector 185 Occ=0.000000D+00 E= 1.331022D+00
MO Center= 6.9D-01, 4.6D-01, 1.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.549503 10 C s 188 6.069271 7 C s
215 5.417854 8 C py 155 -5.340066 6 C s
185 -4.390452 7 C px 130 -4.042042 5 C s
213 -3.983454 8 C s 131 -3.816909 5 C px
244 3.663735 9 C py 217 -3.533458 8 C s
Vector 186 Occ=0.000000D+00 E= 1.335621D+00
MO Center= 1.7D+00, 1.2D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.918375 5 C s 246 -10.352843 9 C s
242 9.132535 9 C s 72 9.074163 3 C s
131 8.906314 5 C px 271 -5.694667 10 C s
189 4.597490 7 C px 155 -4.142827 6 C s
185 -3.859218 7 C px 277 -3.633401 10 C py
Vector 187 Occ=0.000000D+00 E= 1.342288D+00
MO Center= -9.9D-02, -8.7D-03, 7.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.106717 2 C s 246 -11.254330 9 C s
73 8.609611 3 C px 184 -7.996792 7 C s
74 7.907824 3 C py 242 7.937570 9 C s
126 -6.805818 5 C s 271 6.836721 10 C s
68 -6.252072 3 C s 276 5.698185 10 C px
Vector 188 Occ=0.000000D+00 E= 1.346924D+00
MO Center= 7.0D-01, 1.9D-01, -5.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.502200 6 C s 43 -12.033028 2 C s
242 11.786470 9 C s 217 10.449946 8 C s
184 -9.740379 7 C s 271 -9.111816 10 C s
131 -7.902793 5 C px 72 -7.783325 3 C s
276 -7.580923 10 C px 213 -7.422144 8 C s
Vector 189 Occ=0.000000D+00 E= 1.364079D+00
MO Center= 7.6D-01, 1.0D-01, 1.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.558125 7 C s 242 -9.457599 9 C s
272 7.432463 10 C px 185 -6.570073 7 C px
243 6.527805 9 C px 271 6.556412 10 C s
155 -6.160435 6 C s 156 -5.733925 6 C px
246 -5.078502 9 C s 215 4.916717 8 C py
Vector 190 Occ=0.000000D+00 E= 1.375332D+00
MO Center= 7.1D-01, 2.6D-02, -8.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.664082 9 C s 188 7.452796 7 C s
219 -6.193132 8 C py 215 5.908811 8 C py
272 5.146305 10 C px 244 4.975375 9 C py
243 4.565014 9 C px 247 -4.482098 9 C px
43 -4.453690 2 C s 185 -4.285912 7 C px
Vector 191 Occ=0.000000D+00 E= 1.377782D+00
MO Center= 1.3D+00, 5.8D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.864928 5 C s 242 -8.843967 9 C s
217 -6.465242 8 C s 213 5.890886 8 C s
184 -5.267015 7 C s 214 -4.886200 8 C px
272 4.771274 10 C px 159 4.709685 6 C s
271 4.341383 10 C s 185 -4.091493 7 C px
Vector 192 Occ=0.000000D+00 E= 1.383842D+00
MO Center= 8.3D-01, 1.1D-02, -7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.649863 6 C s 184 -5.131263 7 C s
217 -4.119191 8 C s 186 2.955009 7 C py
97 2.888450 4 O s 189 2.825608 7 C px
214 -2.808807 8 C px 68 2.619374 3 C s
271 -2.439530 10 C s 219 -2.386599 8 C py
Vector 193 Occ=0.000000D+00 E= 1.397572D+00
MO Center= 2.5D-01, -3.0D-02, 3.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.298704 5 C s 184 -7.819864 7 C s
68 -6.898970 3 C s 246 -6.151331 9 C s
72 5.240521 3 C s 127 5.048517 5 C px
97 4.825348 4 O s 155 -4.841457 6 C s
69 4.448351 3 C px 128 4.469764 5 C py
Vector 194 Occ=0.000000D+00 E= 1.398939D+00
MO Center= 6.0D-01, 3.7D-01, -2.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.284150 8 C s 126 9.577239 5 C s
188 -8.196743 7 C s 70 6.702140 3 C py
97 -5.764822 4 O s 219 5.416295 8 C py
68 -4.896203 3 C s 43 4.735627 2 C s
186 -4.727893 7 C py 39 4.625561 2 C s
Vector 195 Occ=0.000000D+00 E= 1.416734D+00
MO Center= 3.8D-01, -2.4D-01, -5.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.582950 6 C s 271 -11.290963 10 C s
43 9.136818 2 C s 243 -5.748118 9 C px
68 -5.662230 3 C s 185 4.936017 7 C px
39 4.425973 2 C s 272 -4.308977 10 C px
74 4.166519 3 C py 73 4.046571 3 C px
Vector 196 Occ=0.000000D+00 E= 1.421686D+00
MO Center= 1.5D+00, 3.5D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 24.593774 8 C s 242 -19.563476 9 C s
184 -19.437207 7 C s 271 14.318903 10 C s
155 10.296097 6 C s 244 -8.061224 9 C py
130 -7.877072 5 C s 126 -7.787704 5 C s
156 7.549774 6 C px 246 7.255534 9 C s
Vector 197 Occ=0.000000D+00 E= 1.433243D+00
MO Center= -1.3D-01, -8.1D-02, 3.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.417092 5 C py 155 -12.720095 6 C s
157 12.227216 6 C py 272 -10.997169 10 C px
215 -7.854950 8 C py 185 7.710139 7 C px
184 7.582714 7 C s 213 -6.635135 8 C s
156 6.327657 6 C px 243 -6.312689 9 C px
Vector 198 Occ=0.000000D+00 E= 1.451513D+00
MO Center= -1.3D+00, -1.2D+00, 3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.490726 2 C s 155 6.378880 6 C s
97 -5.390813 4 O s 73 5.044399 3 C px
128 -4.842609 5 C py 130 -4.813615 5 C s
217 -4.634301 8 C s 74 4.595547 3 C py
39 4.555877 2 C s 271 -4.098346 10 C s
Vector 199 Occ=0.000000D+00 E= 1.479241D+00
MO Center= 3.7D-01, -2.1D-01, -5.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.686949 5 C s 271 -15.221877 10 C s
155 -13.759917 6 C s 184 10.589839 7 C s
242 10.304566 9 C s 68 -8.912844 3 C s
217 -8.679997 8 C s 273 -5.844696 10 C py
275 5.681485 10 C s 218 4.592653 8 C px
Vector 200 Occ=0.000000D+00 E= 1.495964D+00
MO Center= 4.4D-02, 9.2D-02, 2.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.223383 8 C s 271 12.636844 10 C s
130 10.616963 5 C s 213 7.763756 8 C s
242 -7.579204 9 C s 131 7.476881 5 C px
155 7.298350 6 C s 188 -5.989541 7 C s
275 -5.495131 10 C s 246 -4.948688 9 C s
Vector 201 Occ=0.000000D+00 E= 1.502105D+00
MO Center= -1.0D+00, -9.2D-01, 1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.463881 5 C s 271 -18.341836 10 C s
155 -13.381077 6 C s 39 13.080487 2 C s
68 -12.394567 3 C s 184 10.575824 7 C s
242 10.611339 9 C s 43 9.710429 2 C s
188 7.698949 7 C s 130 -7.527723 5 C s
Vector 202 Occ=0.000000D+00 E= 1.511602D+00
MO Center= -6.8D-01, -7.8D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.422694 2 C s 39 7.135161 2 C s
188 -7.042813 7 C s 10 6.626313 1 O s
155 -6.322873 6 C s 40 4.648116 2 C px
248 4.566763 9 C py 277 -4.536272 10 C py
35 -4.362575 2 C s 159 -4.239448 6 C s
Vector 203 Occ=0.000000D+00 E= 1.535150D+00
MO Center= 1.8D+00, 5.6D-01, -1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.939048 8 C s 130 25.542239 5 C s
188 -15.785416 7 C s 159 -15.616576 6 C s
275 -14.923915 10 C s 218 -12.482703 8 C px
131 11.970584 5 C px 213 -11.201926 8 C s
184 9.486131 7 C s 246 -9.505544 9 C s
Vector 204 Occ=0.000000D+00 E= 1.540263D+00
MO Center= 3.9D-01, -6.0D-01, -1.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.313055 9 C s 213 -14.573521 8 C s
271 -13.544171 10 C s 155 -13.135993 6 C s
184 11.115981 7 C s 126 10.662347 5 C s
217 9.171995 8 C s 128 7.023639 5 C py
39 6.387070 2 C s 248 -5.682180 9 C py
Vector 205 Occ=0.000000D+00 E= 1.555801D+00
MO Center= 6.6D-01, 5.2D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -15.515248 9 C s 43 15.316217 2 C s
155 13.624923 6 C s 131 11.598967 5 C px
184 -10.216736 7 C s 161 8.407920 6 C py
74 8.244207 3 C py 126 -8.251940 5 C s
73 6.611200 3 C px 248 -6.183202 9 C py
Vector 206 Occ=0.000000D+00 E= 1.569244D+00
MO Center= 8.1D-01, 4.9D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.647641 6 C s 271 -11.761745 10 C s
188 11.375498 7 C s 246 -9.656001 9 C s
128 -9.387605 5 C py 184 -8.965299 7 C s
190 -8.723833 7 C py 132 -6.898289 5 C py
161 6.364271 6 C py 217 -6.261902 8 C s
Vector 207 Occ=0.000000D+00 E= 1.593442D+00
MO Center= -1.7D-01, -3.6D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.139515 10 C s 43 10.214239 2 C s
128 9.046389 5 C py 126 -7.820231 5 C s
131 5.850399 5 C px 159 -5.364965 6 C s
188 -5.125056 7 C s 272 -4.594806 10 C px
73 4.504964 3 C px 97 4.181732 4 O s
Vector 208 Occ=0.000000D+00 E= 1.608727D+00
MO Center= 6.4D-01, 2.5D-02, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.418630 2 C s 126 -7.209215 5 C s
271 5.221543 10 C s 73 4.556747 3 C px
68 4.039553 3 C s 74 3.908100 3 C py
217 -3.879774 8 C s 155 3.581056 6 C s
276 3.382469 10 C px 131 3.074869 5 C px
Vector 209 Occ=0.000000D+00 E= 1.626833D+00
MO Center= -1.3D+00, -6.0D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.548771 2 C s 126 11.722104 5 C s
68 -10.914789 3 C s 217 10.164916 8 C s
43 -9.154082 2 C s 130 8.069366 5 C s
35 -7.168376 2 C s 155 -7.128468 6 C s
58 -5.247048 2 C dzz 97 -4.436737 4 O s
Vector 210 Occ=0.000000D+00 E= 1.675866D+00
MO Center= -8.4D-01, -8.4D-02, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.648242 2 C s 126 -10.953163 5 C s
43 6.121294 2 C s 155 5.465985 6 C s
69 5.404470 3 C px 184 -4.820699 7 C s
188 -4.355008 7 C s 159 -4.068359 6 C s
131 3.926807 5 C px 70 3.676592 3 C py
Vector 211 Occ=0.000000D+00 E= 1.696932D+00
MO Center= 1.2D+00, 3.4D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.226125 5 C s 130 8.946063 5 C s
43 -8.878927 2 C s 213 -6.335339 8 C s
68 -6.204051 3 C s 188 -5.587193 7 C s
271 -5.433695 10 C s 242 5.243213 9 C s
218 -5.156291 8 C px 72 5.110009 3 C s
Vector 212 Occ=0.000000D+00 E= 1.738311D+00
MO Center= 1.1D+00, 3.0D-01, -8.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.353333 2 C s 188 -3.864565 7 C s
242 3.645215 9 C s 246 3.434393 9 C s
219 3.392229 8 C py 247 3.029928 9 C px
273 -3.002744 10 C py 155 -2.937644 6 C s
352 -2.744271 17 H s 362 -2.697169 18 H s
Vector 213 Occ=0.000000D+00 E= 1.774628D+00
MO Center= 1.1D-01, -3.4D-01, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.140741 2 C s 271 -9.175258 10 C s
127 5.641792 5 C px 242 4.821998 9 C s
126 4.445958 5 C s 70 4.161577 3 C py
128 -4.065210 5 C py 273 -3.610648 10 C py
35 -3.147905 2 C s 53 -2.894984 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.810729D+00
MO Center= -1.8D+00, -2.1D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.794944 10 C s 242 -2.906541 9 C s
126 -2.285918 5 C s 39 -2.145445 2 C s
43 1.537755 2 C s 127 -1.540049 5 C px
68 1.501030 3 C s 273 1.493499 10 C py
142 1.390776 5 C dxz 140 1.372068 5 C dxx
Vector 215 Occ=0.000000D+00 E= 1.866042D+00
MO Center= 8.3D-01, 4.3D-01, -6.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.095507 2 C s 39 3.849676 2 C s
128 3.860380 5 C py 272 -3.518961 10 C px
215 -3.444316 8 C py 246 -3.411657 9 C s
185 3.368855 7 C px 141 -3.200290 5 C dxy
243 -3.159913 9 C px 199 3.108072 7 C dxy
Vector 216 Occ=0.000000D+00 E= 1.903320D+00
MO Center= -1.5D+00, -5.8D-01, 1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.864081 9 C s 57 -2.345063 2 C dyz
130 -2.333085 5 C s 72 -2.130407 3 C s
126 2.112127 5 C s 39 -2.070172 2 C s
185 -1.837664 7 C px 69 -1.712891 3 C px
215 1.604784 8 C py 142 -1.581646 5 C dxz
Vector 217 Occ=0.000000D+00 E= 1.920732D+00
MO Center= -5.5D-01, 2.2D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.956048 6 C s 39 7.886887 2 C s
184 6.693022 7 C s 170 -5.360592 6 C dxy
127 4.249424 5 C px 213 -4.034649 8 C s
35 -3.676430 2 C s 69 3.657919 3 C px
199 -3.612731 7 C dxy 82 3.490471 3 C dxx
Vector 218 Occ=0.000000D+00 E= 1.977417D+00
MO Center= -4.2D-01, -4.9D-01, 2.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.010305 9 C s 257 3.331436 9 C dxy
228 3.266981 8 C dxy 213 -3.060762 8 C s
215 2.260542 8 C py 217 -2.105168 8 C s
286 2.087308 10 C dxy 68 2.019685 3 C s
244 1.854649 9 C py 126 -1.695756 5 C s
Vector 219 Occ=0.000000D+00 E= 1.981301D+00
MO Center= 1.5D+00, 6.2D-01, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.131567 8 C s 213 5.978674 8 C s
242 -3.437552 9 C s 257 -3.029958 9 C dxy
228 -2.898804 8 C dxy 275 -2.887542 10 C s
230 2.723770 8 C dyy 244 -2.707814 9 C py
72 -2.370241 3 C s 199 -2.254216 7 C dxy
Vector 220 Occ=0.000000D+00 E= 1.999230D+00
MO Center= 1.2D+00, 7.6D-01, -8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.101169 7 C s 39 -4.808361 2 C s
213 -3.657916 8 C s 155 -3.564007 6 C s
198 3.492924 7 C dxx 43 -3.039612 2 C s
230 -2.900940 8 C dyy 286 -2.863008 10 C dxy
70 -2.844352 3 C py 217 -2.715138 8 C s
Vector 221 Occ=0.000000D+00 E= 2.030070D+00
MO Center= 6.9D-01, 2.4D-01, -2.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.805677 9 C s 184 8.483299 7 C s
271 -8.099498 10 C s 213 -7.681449 8 C s
155 -7.221469 6 C s 126 5.809309 5 C s
257 5.386316 9 C dxy 127 5.081271 5 C px
286 4.568306 10 C dxy 214 4.123237 8 C px
Vector 222 Occ=0.000000D+00 E= 2.093567D+00
MO Center= 3.7D-01, 1.2D-01, 2.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.282556 9 C s 267 6.850497 10 C s
213 6.757592 8 C s 184 -6.583896 7 C s
140 -6.430596 5 C dxx 68 -6.310205 3 C s
151 6.248170 6 C s 39 6.050929 2 C s
169 5.912086 6 C dxx 288 5.761390 10 C dyy
Vector 223 Occ=0.000000D+00 E= 2.132786D+00
MO Center= -1.4D+00, -2.7D-01, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.494296 5 C dxy 83 3.714007 3 C dxy
69 -2.995967 3 C px 43 -2.864216 2 C s
246 2.374888 9 C s 292 -2.270278 11 H s
170 2.150125 6 C dxy 97 -1.962651 4 O s
131 -1.916057 5 C px 155 1.874084 6 C s
Vector 224 Occ=0.000000D+00 E= 2.164073D+00
MO Center= -1.9D+00, -9.8D-01, 1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.436636 2 C s 83 -2.938312 3 C dxy
141 -2.884071 5 C dxy 55 2.695541 2 C dxz
242 2.389838 9 C s 286 2.057836 10 C dxy
74 2.033660 3 C py 292 2.003007 11 H s
217 -1.791135 8 C s 362 -1.724760 18 H s
Vector 225 Occ=0.000000D+00 E= 2.203172D+00
MO Center= -1.5D-01, -2.1D-01, 4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.933000 6 C dxy 155 7.132729 6 C s
126 -6.749046 5 C s 184 -5.591988 7 C s
322 5.600146 14 H s 143 -5.401424 5 C dyy
271 5.114381 10 C s 285 4.703976 10 C dxx
10 -4.460678 1 O s 246 4.329069 9 C s
Vector 226 Occ=0.000000D+00 E= 2.235813D+00
MO Center= -1.8D+00, -8.9D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.000562 2 C s 130 -6.561714 5 C s
217 -5.096624 8 C s 10 -4.904808 1 O s
74 4.895470 3 C py 288 4.316332 10 C dyy
362 -4.288200 18 H s 170 -4.104377 6 C dxy
271 -4.103533 10 C s 140 -3.882958 5 C dxx
Vector 227 Occ=0.000000D+00 E= 2.287898D+00
MO Center= 7.5D-01, 5.3D-01, -4.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.276629 7 C dyy 332 -10.970160 15 H s
184 -9.035683 7 C s 180 7.983794 7 C s
227 -7.954182 8 C dxx 322 7.612639 14 H s
342 7.385530 16 H s 170 7.101160 6 C dxy
213 6.155536 8 C s 155 5.790597 6 C s
Vector 228 Occ=0.000000D+00 E= 2.303067D+00
MO Center= 1.1D+00, -1.3D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.073998 9 C dxy 352 13.467114 17 H s
227 12.561724 8 C dxx 342 -12.443385 16 H s
213 -12.184031 8 C s 242 12.155917 9 C s
362 -9.059993 18 H s 238 -8.723003 9 C s
288 8.728606 10 C dyy 209 8.097831 8 C s
Vector 229 Occ=0.000000D+00 E= 2.359916D+00
MO Center= -1.7D+00, -8.7D-01, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.714323 8 C s 257 -7.190525 9 C dxy
126 -6.552921 5 C s 39 -6.501413 2 C s
271 6.392567 10 C s 342 6.397014 16 H s
227 -6.279970 8 C dxx 170 6.236538 6 C dxy
184 -6.161259 7 C s 242 -6.119753 9 C s
Vector 230 Occ=0.000000D+00 E= 2.421327D+00
MO Center= -2.0D+00, -1.1D+00, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.639471 1 O s 292 -6.626744 11 H s
39 -5.298358 2 C s 271 5.267031 10 C s
257 -4.703877 9 C dxy 288 -4.094642 10 C dyy
352 -4.085809 17 H s 83 -4.022333 3 C dxy
362 3.936771 18 H s 12 3.861050 1 O py
Vector 231 Occ=0.000000D+00 E= 2.593728D+00
MO Center= -1.8D+00, 4.8D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.623912 4 O s 70 -6.568966 3 C py
271 5.600960 10 C s 128 4.823432 5 C py
101 4.415775 4 O s 98 4.290960 4 O px
69 4.083581 3 C px 68 -4.037864 3 C s
99 -3.429454 4 O py 39 -3.410889 2 C s
Vector 232 Occ=0.000000D+00 E= 2.610557D+00
MO Center= -3.6D-01, 2.3D-03, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.383673 2 C s 74 4.591167 3 C py
170 -4.146403 6 C dxy 141 -3.887062 5 C dxy
130 -3.597628 5 C s 155 -3.301284 6 C s
332 3.177569 15 H s 322 -3.139564 14 H s
184 2.801022 7 C s 201 -2.738835 7 C dyy
Vector 233 Occ=0.000000D+00 E= 2.628128D+00
MO Center= 2.8D-01, 4.7D-01, -2.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.207099 2 C s 74 5.620780 3 C py
141 -4.148264 5 C dxy 170 -3.904027 6 C dxy
73 3.797209 3 C px 97 -3.487884 4 O s
322 -3.107666 14 H s 130 -2.975869 5 C s
332 2.966429 15 H s 82 2.945745 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.674290D+00
MO Center= -5.3D-01, -6.9D-01, 8.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.727139 2 C s 74 4.139216 3 C py
217 -3.929659 8 C s 73 3.373899 3 C px
246 -2.832283 9 C s 276 2.412890 10 C px
97 -2.281971 4 O s 302 -2.203558 12 H s
141 -2.136701 5 C dxy 126 2.022343 5 C s
Vector 235 Occ=0.000000D+00 E= 2.749704D+00
MO Center= -1.5D+00, -7.1D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.222077 8 C s 72 -4.309063 3 C s
246 4.288196 9 C s 276 -3.780591 10 C px
73 -2.756536 3 C px 160 -2.747968 6 C px
131 -2.533071 5 C px 39 2.343580 2 C s
43 -2.334016 2 C s 161 -2.278298 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782021D+00
MO Center= 2.1D+00, 6.5D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.197952 9 C pz 183 1.174121 7 C pz
237 0.885878 9 C pz 179 -0.870622 7 C pz
231 -0.718736 8 C dyz 43 0.567254 2 C s
246 -0.500486 9 C s 155 -0.489726 6 C s
213 -0.468390 8 C s 271 -0.442927 10 C s
Vector 237 Occ=0.000000D+00 E= 2.790110D+00
MO Center= 2.1D+00, 6.4D-01, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.363844 8 C pz 43 -1.044720 2 C s
208 -1.001429 8 C pz 130 0.896025 5 C s
72 0.791378 3 C s 154 -0.727576 6 C pz
270 -0.705425 10 C pz 188 -0.606619 7 C s
150 0.534241 6 C pz 200 -0.523821 7 C dxz
Vector 238 Occ=0.000000D+00 E= 2.811891D+00
MO Center= 2.2D+00, 6.5D-01, -2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.008900 2 C s 68 4.777839 3 C s
127 4.628154 5 C px 126 -4.416457 5 C s
246 -4.003180 9 C s 352 -3.984039 17 H s
332 -3.629250 15 H s 131 3.517816 5 C px
217 -3.244840 8 C s 69 3.057650 3 C px
Vector 239 Occ=0.000000D+00 E= 2.840194D+00
MO Center= -5.6D-01, -4.9D-01, 7.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.634560 2 C s 130 -3.049908 5 C s
72 -2.132867 3 C s 188 2.073184 7 C s
39 1.877564 2 C s 97 -1.874823 4 O s
14 -1.461640 1 O s 74 1.322985 3 C py
160 -1.224393 6 C px 292 1.176051 11 H s
Vector 240 Occ=0.000000D+00 E= 2.851757D+00
MO Center= 2.1D-01, 2.2D-01, -2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.564421 12 H s 39 -1.263518 2 C s
68 1.247538 3 C s 126 -1.046647 5 C s
154 -1.038184 6 C pz 70 -0.994303 3 C py
84 0.886828 3 C dxz 128 0.880168 5 C py
270 0.786062 10 C pz 144 0.754827 5 C dyz
Vector 241 Occ=0.000000D+00 E= 2.895469D+00
MO Center= 1.2D+00, 3.5D-01, -9.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.715968 7 C s 362 -3.597354 18 H s
43 3.144265 2 C s 322 3.115203 14 H s
332 2.979769 15 H s 246 -2.718613 9 C s
352 -2.624222 17 H s 273 -2.104164 10 C py
219 -1.827965 8 C py 186 -1.709778 7 C py
Vector 242 Occ=0.000000D+00 E= 2.904998D+00
MO Center= 2.2D-01, 2.5D-01, 3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.437301 2 C s 217 -1.223701 8 C s
67 1.207452 3 C pz 246 -0.973570 9 C s
125 -0.958726 5 C pz 276 0.871687 10 C px
72 0.848087 3 C s 73 0.841513 3 C px
131 0.823989 5 C px 63 -0.810056 3 C pz
Vector 243 Occ=0.000000D+00 E= 2.980652D+00
MO Center= 5.9D-01, -1.1D-01, 2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.688589 2 C s 271 -5.235546 10 C s
126 3.662964 5 C s 155 -3.546759 6 C s
127 3.479884 5 C px 97 -3.326445 4 O s
273 -3.236536 10 C py 131 3.150856 5 C px
342 3.134982 16 H s 214 -2.675425 8 C px
Vector 244 Occ=0.000000D+00 E= 2.998071D+00
MO Center= 5.7D-01, 1.9D-01, 4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.466069 9 C s 213 -3.897246 8 C s
342 -3.797500 16 H s 43 3.536003 2 C s
271 -3.004458 10 C s 214 2.971689 8 C px
97 -2.834674 4 O s 352 2.624173 17 H s
130 -2.559779 5 C s 227 2.314659 8 C dxx
Vector 245 Occ=0.000000D+00 E= 3.043652D+00
MO Center= 1.2D+00, 1.6D-01, -4.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.396096 9 C s 39 -2.154708 2 C s
131 -1.921498 5 C px 130 -1.845282 5 C s
271 1.799443 10 C s 70 -1.659727 3 C py
72 -1.608473 3 C s 141 1.530667 5 C dxy
127 -1.427588 5 C px 159 1.380492 6 C s
Vector 246 Occ=0.000000D+00 E= 3.054604D+00
MO Center= 1.1D+00, 5.3D-01, -7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.644383 2 C s 42 0.968849 2 C pz
302 0.840307 12 H s 131 0.800853 5 C px
242 -0.768574 9 C s 312 -0.729886 13 H s
165 0.711231 6 C dxz 246 -0.681275 9 C s
254 0.675073 9 C dyz 71 -0.663534 3 C pz
Vector 247 Occ=0.000000D+00 E= 3.062454D+00
MO Center= 1.1D+00, 3.0D-01, -7.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.482039 6 C s 184 -5.575479 7 C s
322 4.025374 14 H s 186 3.649352 7 C py
242 3.646760 9 C s 97 3.534318 4 O s
332 -3.357264 15 H s 156 3.318810 6 C px
157 -3.323095 6 C py 352 2.992172 17 H s
Vector 248 Occ=0.000000D+00 E= 3.071223D+00
MO Center= 4.6D-01, 8.4D-02, -1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.846924 10 C s 242 -3.398650 9 C s
362 3.370214 18 H s 273 2.843937 10 C py
332 2.353724 15 H s 267 -2.320185 10 C s
184 2.200993 7 C s 288 -2.004304 10 C dyy
126 -1.977261 5 C s 127 -1.829272 5 C px
Vector 249 Occ=0.000000D+00 E= 3.102145D+00
MO Center= 6.8D-02, 9.2D-04, 4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.371409 2 C s 39 3.839252 2 C s
97 3.472765 4 O s 213 2.982849 8 C s
127 2.937616 5 C px 342 2.754855 16 H s
74 2.615740 3 C py 217 2.626009 8 C s
101 -2.536791 4 O s 68 2.514729 3 C s
Vector 250 Occ=0.000000D+00 E= 3.128999D+00
MO Center= 1.5D+00, 4.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.414271 2 C s 125 -0.903945 5 C pz
212 0.883789 8 C pz 241 -0.825081 9 C pz
270 0.825221 10 C pz 183 -0.818921 7 C pz
202 0.811098 7 C dyz 154 0.796145 6 C pz
289 0.750896 10 C dyz 142 -0.722869 5 C dxz
Vector 251 Occ=0.000000D+00 E= 3.164547D+00
MO Center= -8.4D-01, -7.8D-01, 4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.896895 2 C s 10 4.981510 1 O s
271 4.218548 10 C s 14 -4.068147 1 O s
130 -3.999231 5 C s 127 -3.167660 5 C px
69 -2.938704 3 C px 184 -2.913924 7 C s
242 -2.880619 9 C s 39 -2.591881 2 C s
Vector 252 Occ=0.000000D+00 E= 3.184864D+00
MO Center= 1.3D-01, -4.1D-01, 2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.365588 7 C s 10 2.393206 1 O s
155 -2.246519 6 C s 242 2.200928 9 C s
217 -2.109077 8 C s 43 2.048502 2 C s
271 -1.944696 10 C s 14 -1.696328 1 O s
127 1.635748 5 C px 302 1.610626 12 H s
Vector 253 Occ=0.000000D+00 E= 3.197305D+00
MO Center= -5.5D-01, -4.4D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.890617 2 C s 10 3.768501 1 O s
97 3.679893 4 O s 39 -3.098182 2 C s
312 2.765638 13 H s 14 -2.421684 1 O s
74 2.129680 3 C py 155 -1.979357 6 C s
70 -1.764266 3 C py 217 -1.667372 8 C s
Vector 254 Occ=0.000000D+00 E= 3.226745D+00
MO Center= -1.7D+00, -6.8D-02, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.677901 4 O s 10 -3.482569 1 O s
213 -2.835940 8 C s 101 -2.652112 4 O s
72 2.346983 3 C s 116 -2.301324 4 O dzz
114 -2.192740 4 O dyy 111 -2.147302 4 O dxx
155 -2.086931 6 C s 14 2.064934 1 O s
Vector 255 Occ=0.000000D+00 E= 3.257098D+00
MO Center= 9.0D-01, 2.3D-01, -3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.225752 10 C s 126 -3.821969 5 C s
213 3.470555 8 C s 72 -2.870562 3 C s
217 2.653341 8 C s 273 2.418206 10 C py
352 -2.276399 17 H s 39 -2.206748 2 C s
362 2.174315 18 H s 288 -2.127203 10 C dyy
Vector 256 Occ=0.000000D+00 E= 3.277655D+00
MO Center= 1.4D+00, 5.0D-01, -9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.517982 8 C s 242 -3.659573 9 C s
184 -3.402640 7 C s 271 3.377629 10 C s
275 -2.090174 10 C s 126 -1.993797 5 C s
342 1.759734 16 H s 214 -1.704587 8 C px
97 -1.638089 4 O s 213 1.612360 8 C s
Vector 257 Occ=0.000000D+00 E= 3.280487D+00
MO Center= 1.5D+00, 6.1D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.865566 7 C s 217 -4.723362 8 C s
242 3.531013 9 C s 39 -3.164944 2 C s
130 -3.091692 5 C s 10 2.363369 1 O s
131 -2.158704 5 C px 275 2.011176 10 C s
214 1.947430 8 C px 342 -1.940503 16 H s
Vector 258 Occ=0.000000D+00 E= 3.295758D+00
MO Center= 1.5D+00, 2.0D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.075563 7 C s 39 2.052072 2 C s
217 1.769619 8 C s 130 1.490438 5 C s
126 1.433221 5 C s 242 -1.439750 9 C s
10 -1.331307 1 O s 70 1.139927 3 C py
43 -1.103732 2 C s 272 1.108912 10 C px
Vector 259 Occ=0.000000D+00 E= 3.316444D+00
MO Center= 7.5D-01, 3.7D-01, -3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.412644 9 C s 126 -1.005585 5 C s
138 0.867736 5 C dyz 80 0.845236 3 C dyz
225 -0.844172 8 C dyz 10 -0.806011 1 O s
167 -0.653476 6 C dyz 173 0.649342 6 C dyz
57 0.573008 2 C dyz 272 -0.549846 10 C px
Vector 260 Occ=0.000000D+00 E= 3.318227D+00
MO Center= 7.7D-01, 1.8D-01, -4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.458470 9 C s 126 -4.235928 5 C s
10 -3.074420 1 O s 246 -2.471538 9 C s
184 -2.448583 7 C s 155 -2.351657 6 C s
215 2.332439 8 C py 70 2.312273 3 C py
97 -2.141062 4 O s 185 -1.965517 7 C px
Vector 261 Occ=0.000000D+00 E= 3.354924D+00
MO Center= 4.2D-01, 6.2D-02, -1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.045568 1 O s 43 1.570144 2 C s
39 -1.180194 2 C s 271 1.133887 10 C s
155 -1.105225 6 C s 14 -1.058395 1 O s
78 0.978972 3 C dxz 128 0.818204 5 C py
127 -0.797895 5 C px 84 -0.752442 3 C dxz
Vector 262 Occ=0.000000D+00 E= 3.366863D+00
MO Center= 1.3D+00, 3.5D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.936393 1 O s 43 1.874123 2 C s
131 1.755817 5 C px 188 -1.644901 7 C s
72 1.473028 3 C s 130 1.442508 5 C s
184 1.406312 7 C s 247 1.288141 9 C px
267 1.138781 10 C s 40 1.097945 2 C px
Vector 263 Occ=0.000000D+00 E= 3.376603D+00
MO Center= 1.4D+00, 4.7D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.332652 10 C s 155 6.921087 6 C s
128 -5.292783 5 C py 43 -3.652720 2 C s
157 -3.530968 6 C py 10 -3.430033 1 O s
188 -3.223774 7 C s 273 -3.194660 10 C py
246 3.088822 9 C s 186 3.029509 7 C py
Vector 264 Occ=0.000000D+00 E= 3.389079D+00
MO Center= 7.9D-01, 1.2D-01, -5.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.746514 10 C s 126 3.486751 5 C s
131 -3.372984 5 C px 130 -2.761353 5 C s
43 -2.704669 2 C s 190 -2.488816 7 C py
188 2.456237 7 C s 242 -2.423564 9 C s
243 2.373754 9 C px 10 -2.354677 1 O s
Vector 265 Occ=0.000000D+00 E= 3.401701D+00
MO Center= 1.7D+00, 5.0D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.709702 8 C s 130 5.372859 5 C s
127 4.514874 5 C px 126 4.256856 5 C s
273 -3.942047 10 C py 218 -3.826664 8 C px
271 -3.747689 10 C s 43 -3.244583 2 C s
188 -2.960483 7 C s 155 -2.465892 6 C s
Vector 266 Occ=0.000000D+00 E= 3.412198D+00
MO Center= -1.6D-01, -1.3D-01, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.499716 5 C s 155 2.479059 6 C s
217 -2.427721 8 C s 39 -1.865785 2 C s
131 -1.758736 5 C px 213 -1.746176 8 C s
97 -1.728399 4 O s 128 -1.700486 5 C py
130 -1.515202 5 C s 242 -1.254679 9 C s
Vector 267 Occ=0.000000D+00 E= 3.431368D+00
MO Center= 5.3D-02, -4.9D-03, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.757142 8 C s 242 -4.273955 9 C s
10 -3.688272 1 O s 43 -3.248115 2 C s
130 3.237329 5 C s 362 2.444522 18 H s
244 -2.379463 9 C py 39 2.138546 2 C s
161 2.121540 6 C py 352 -2.074879 17 H s
Vector 268 Occ=0.000000D+00 E= 3.456215D+00
MO Center= -1.4D-01, -2.6D-01, 6.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.294703 2 C s 43 2.135573 2 C s
217 -1.634956 8 C s 68 -1.260289 3 C s
84 1.215278 3 C dxz 78 -1.162275 3 C dxz
246 -1.135035 9 C s 129 -1.040505 5 C pz
276 1.026595 10 C px 86 1.009075 3 C dyz
Vector 269 Occ=0.000000D+00 E= 3.464043D+00
MO Center= -3.9D-01, -7.1D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.253891 8 C s 43 6.643253 2 C s
39 5.845060 2 C s 68 -5.699659 3 C s
130 -5.100820 5 C s 155 4.088748 6 C s
276 3.644199 10 C px 70 3.370343 3 C py
188 2.859433 7 C s 41 2.716126 2 C py
Vector 270 Occ=0.000000D+00 E= 3.489804D+00
MO Center= 1.1D+00, 5.6D-02, -7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.971234 7 C s 213 -5.729676 8 C s
68 -4.098461 3 C s 271 -3.382320 10 C s
186 -3.236446 7 C py 352 3.242301 17 H s
126 3.114542 5 C s 322 -3.051431 14 H s
332 3.050754 15 H s 39 2.955080 2 C s
Vector 271 Occ=0.000000D+00 E= 3.496054D+00
MO Center= 1.1D+00, 1.2D-01, -7.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.298488 5 C s 271 -6.353467 10 C s
72 4.827327 3 C s 246 -4.830931 9 C s
242 4.377521 9 C s 127 4.315602 5 C px
217 3.740176 8 C s 213 -3.671317 8 C s
188 -3.457807 7 C s 126 3.365672 5 C s
Vector 272 Occ=0.000000D+00 E= 3.531652D+00
MO Center= 6.9D-01, 1.1D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.340767 3 C s 126 -1.844573 5 C s
39 -1.804564 2 C s 213 1.548000 8 C s
271 1.344884 10 C s 184 -1.275102 7 C s
38 1.136635 2 C pz 57 -1.112416 2 C dyz
312 -1.063393 13 H s 352 -1.008493 17 H s
Vector 273 Occ=0.000000D+00 E= 3.539699D+00
MO Center= 1.2D+00, 2.4D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.516448 10 C s 242 -2.710874 9 C s
128 2.559365 5 C py 213 2.344636 8 C s
126 -2.178101 5 C s 184 -2.154166 7 C s
352 -1.836308 17 H s 188 -1.613819 7 C s
131 1.589174 5 C px 238 1.572063 9 C s
Vector 274 Occ=0.000000D+00 E= 3.541888D+00
MO Center= 9.5D-01, 2.4D-01, -5.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.468613 10 C s 126 -4.810882 5 C s
128 4.087189 5 C py 242 -3.953019 9 C s
68 3.852139 3 C s 184 -3.442968 7 C s
10 3.249823 1 O s 352 -3.196354 17 H s
213 2.986903 8 C s 342 2.885498 16 H s
Vector 275 Occ=0.000000D+00 E= 3.561708D+00
MO Center= 7.5D-01, -2.0D-01, -3.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.217288 8 C s 312 -1.995361 13 H s
38 1.797010 2 C pz 155 1.756914 6 C s
126 -1.625640 5 C s 242 -1.500589 9 C s
302 1.413105 12 H s 184 -1.321944 7 C s
57 -1.312188 2 C dyz 42 1.221084 2 C pz
Vector 276 Occ=0.000000D+00 E= 3.574925D+00
MO Center= 5.0D-01, 2.5D-01, 6.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.659299 9 C s 271 -3.952094 10 C s
213 -3.553590 8 C s 43 -3.534720 2 C s
131 -3.452133 5 C px 72 -3.362544 3 C s
332 3.104106 15 H s 126 2.752844 5 C s
246 2.693483 9 C s 97 -2.621059 4 O s
Vector 277 Occ=0.000000D+00 E= 3.587982D+00
MO Center= 4.4D-01, 5.2D-02, -1.4D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.926888 6 C s 126 -5.272649 5 C s
128 -4.095263 5 C py 170 2.965654 6 C dxy
184 -2.851473 7 C s 242 -2.619764 9 C s
362 2.432074 18 H s 201 2.294839 7 C dyy
332 -2.275438 15 H s 227 -2.258749 8 C dxx
Vector 278 Occ=0.000000D+00 E= 3.603296D+00
MO Center= 5.0D-01, 4.2D-04, 3.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.196124 8 C s 126 2.708497 5 C s
39 2.545022 2 C s 312 -2.541742 13 H s
170 -2.235361 6 C dxy 342 -2.144316 16 H s
184 -2.131148 7 C s 246 -2.035726 9 C s
131 2.018175 5 C px 227 1.826572 8 C dxx
Vector 279 Occ=0.000000D+00 E= 3.611223D+00
MO Center= 8.3D-01, 3.3D-02, -4.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.032220 6 C s 128 -6.852275 5 C py
184 -4.761411 7 C s 97 -4.441031 4 O s
271 -4.190580 10 C s 70 3.787111 3 C py
69 -2.921565 3 C px 213 2.907265 8 C s
272 2.138925 10 C px 39 2.105590 2 C s
Vector 280 Occ=0.000000D+00 E= 3.624204D+00
MO Center= 8.8D-02, 1.1D-01, 4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.393975 6 C s 39 2.462547 2 C s
184 -2.355752 7 C s 128 -2.011208 5 C py
43 1.999678 2 C s 213 1.933312 8 C s
126 -1.806202 5 C s 242 -1.519833 9 C s
55 1.465505 2 C dxz 86 1.439766 3 C dyz
Vector 281 Occ=0.000000D+00 E= 3.630063D+00
MO Center= -1.6D-01, -3.8D-01, 9.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.589548 5 C s 43 -3.304713 2 C s
302 -2.711289 12 H s 74 -2.475060 3 C py
55 -2.311787 2 C dxz 217 2.250684 8 C s
155 -1.930873 6 C s 271 -1.873519 10 C s
130 1.729152 5 C s 42 -1.717926 2 C pz
Vector 282 Occ=0.000000D+00 E= 3.663791D+00
MO Center= -9.5D-01, -8.7D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.219704 10 C s 242 -4.029784 9 C s
155 3.882070 6 C s 332 -3.237864 15 H s
342 3.078408 16 H s 126 -3.052263 5 C s
39 -2.985183 2 C s 201 2.738133 7 C dyy
227 -2.651614 8 C dxx 127 -2.619037 5 C px
Vector 283 Occ=0.000000D+00 E= 3.693142D+00
MO Center= 1.2D+00, 4.0D-01, -8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.049638 8 C s 242 -3.977546 9 C s
39 -3.812933 2 C s 217 -3.738636 8 C s
130 -3.172489 5 C s 246 2.691222 9 C s
184 -2.305319 7 C s 141 -2.262873 5 C dxy
169 -2.264213 6 C dxx 271 2.228065 10 C s
Vector 284 Occ=0.000000D+00 E= 3.714646D+00
MO Center= 8.6D-01, 2.5D-01, -2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.203220 6 C s 213 4.990802 8 C s
184 -4.378166 7 C s 242 -4.386038 9 C s
126 -4.041000 5 C s 217 -3.438856 8 C s
271 3.418833 10 C s 157 -2.399105 6 C py
127 -2.166986 5 C px 142 -2.091793 5 C dxz
Vector 285 Occ=0.000000D+00 E= 3.723063D+00
MO Center= 1.4D-01, -3.5D-01, 1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.871674 8 C s 68 3.387042 3 C s
199 -2.614297 7 C dxy 246 2.326283 9 C s
127 2.182132 5 C px 242 -2.047485 9 C s
155 -2.034086 6 C s 272 1.932833 10 C px
188 -1.856164 7 C s 72 -1.471082 3 C s
Vector 286 Occ=0.000000D+00 E= 3.740242D+00
MO Center= -2.8D-01, -2.4D-01, 6.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.014749 3 C s 43 6.837721 2 C s
155 -6.383594 6 C s 127 5.869423 5 C px
184 5.494028 7 C s 213 -5.326109 8 C s
242 4.681290 9 C s 271 -4.133791 10 C s
69 3.676407 3 C px 159 -3.522998 6 C s
Vector 287 Occ=0.000000D+00 E= 3.745186D+00
MO Center= 3.6D-01, 1.0D-01, 7.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.380036 5 C s 155 -5.835524 6 C s
184 5.044189 7 C s 213 -4.979756 8 C s
242 4.290253 9 C s 257 -4.197527 9 C dxy
43 -3.515400 2 C s 271 -3.530763 10 C s
170 2.620269 6 C dxy 74 -2.447230 3 C py
Vector 288 Occ=0.000000D+00 E= 3.758080D+00
MO Center= 6.8D-01, 1.5D-01, -3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.959297 5 C s 155 -7.739635 6 C s
242 6.736221 9 C s 213 -6.685906 8 C s
184 6.638996 7 C s 271 -4.815268 10 C s
43 -4.722150 2 C s 257 -4.365425 9 C dxy
170 3.362980 6 C dxy 74 -3.071109 3 C py
Vector 289 Occ=0.000000D+00 E= 3.772125D+00
MO Center= 1.1D+00, -2.1D-02, -7.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.888190 7 C s 246 -6.784678 9 C s
219 -5.609483 8 C py 126 -4.804184 5 C s
68 4.748540 3 C s 275 -4.357606 10 C s
128 4.110348 5 C py 271 3.878985 10 C s
248 -3.818562 9 C py 217 3.673837 8 C s
Vector 290 Occ=0.000000D+00 E= 3.837799D+00
MO Center= -1.8D+00, -5.7D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.903194 7 C s 242 -8.699061 9 C s
155 8.529933 6 C s 213 8.252333 8 C s
271 7.763717 10 C s 126 -7.393992 5 C s
217 4.837291 8 C s 68 -4.802342 3 C s
257 4.264800 9 C dxy 39 4.065150 2 C s
Vector 291 Occ=0.000000D+00 E= 3.840744D+00
MO Center= -6.6D-01, -9.2D-02, 9.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.169986 8 C s 68 -5.261904 3 C s
184 -4.262579 7 C s 242 -3.451661 9 C s
213 3.340785 8 C s 155 3.293380 6 C s
72 -3.274321 3 C s 275 -2.903824 10 C s
159 -2.841424 6 C s 276 -2.801136 10 C px
Vector 292 Occ=0.000000D+00 E= 3.862311D+00
MO Center= 2.8D-02, -2.6D-02, 2.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.384752 10 C s 126 14.687043 5 C s
213 -12.566167 8 C s 242 12.302325 9 C s
184 12.239784 7 C s 155 -12.163409 6 C s
127 8.914337 5 C px 273 -7.210662 10 C py
257 -6.627721 9 C dxy 214 5.640181 8 C px
Vector 293 Occ=0.000000D+00 E= 3.926978D+00
MO Center= 7.9D-01, -3.8D-01, -6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.985201 10 C s 126 -3.040108 5 C s
242 -2.989362 9 C s 213 2.509201 8 C s
127 -2.249878 5 C px 184 -1.962077 7 C s
273 1.941991 10 C py 70 -1.747333 3 C py
39 -1.714208 2 C s 141 -1.612475 5 C dxy
Vector 294 Occ=0.000000D+00 E= 3.939393D+00
MO Center= 5.3D-01, -5.9D-01, -2.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.826819 10 C s 126 -3.717669 5 C s
242 -3.241453 9 C s 141 -2.390736 5 C dxy
213 2.296026 8 C s 184 -2.239336 7 C s
170 -2.124494 6 C dxy 322 -2.123650 14 H s
267 -2.060461 10 C s 39 -1.965075 2 C s
Vector 295 Occ=0.000000D+00 E= 3.944546D+00
MO Center= 6.6D-01, -3.1D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.002629 5 C s 322 1.854392 14 H s
169 -1.444487 6 C dxx 228 -1.446401 8 C dxy
362 -1.281595 18 H s 188 1.239582 7 C s
267 1.210441 10 C s 68 -1.195524 3 C s
271 -1.198829 10 C s 256 -1.172362 9 C dxx
Vector 296 Occ=0.000000D+00 E= 3.968163D+00
MO Center= 1.1D+00, 3.7D-01, -6.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.783007 5 C dxy 128 3.193674 5 C py
272 -2.895073 10 C px 286 -2.839137 10 C dxy
157 2.609224 6 C py 246 2.357294 9 C s
243 -2.293415 9 C px 201 2.256985 7 C dyy
43 -2.129615 2 C s 242 2.054704 9 C s
Vector 297 Occ=0.000000D+00 E= 3.973787D+00
MO Center= 1.8D+00, 8.0D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.288130 10 C s 126 3.132168 5 C s
141 2.123833 5 C dxy 130 -2.081683 5 C s
242 1.909092 9 C s 288 1.709008 10 C dyy
188 1.676762 7 C s 201 1.653467 7 C dyy
267 1.589465 10 C s 68 -1.548416 3 C s
Vector 298 Occ=0.000000D+00 E= 3.990563D+00
MO Center= 1.8D+00, 7.2D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.924159 5 C s 271 -1.850088 10 C s
68 -1.220973 3 C s 288 1.209173 10 C dyy
362 -1.157233 18 H s 267 1.055696 10 C s
130 -0.956853 5 C s 83 0.949435 3 C dxy
39 0.888273 2 C s 188 0.846601 7 C s
Vector 299 Occ=0.000000D+00 E= 3.995337D+00
MO Center= 2.2D-01, -5.5D-01, 4.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.274923 10 C s 126 -5.106543 5 C s
362 3.836210 18 H s 288 -3.669692 10 C dyy
267 -3.404570 10 C s 83 -3.245725 3 C dxy
39 -3.167144 2 C s 188 -3.101152 7 C s
128 2.873053 5 C py 43 -2.694997 2 C s
Vector 300 Occ=0.000000D+00 E= 4.016138D+00
MO Center= 1.6D+00, 1.5D+00, -9.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.822538 6 C s 362 -0.744497 18 H s
327 0.698580 14 H pz 184 -0.668947 7 C s
288 0.659890 10 C dyy 330 -0.652538 14 H pz
128 -0.629912 5 C py 337 -0.631407 15 H pz
202 -0.628240 7 C dyz 340 0.623663 15 H pz
Vector 301 Occ=0.000000D+00 E= 4.025372D+00
MO Center= -5.7D-01, -1.2D+00, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.558916 6 C s 68 3.542095 3 C s
126 -3.266671 5 C s 130 3.104945 5 C s
246 -2.875150 9 C s 128 -2.419762 5 C py
72 2.316435 3 C s 184 -2.306482 7 C s
43 -1.915493 2 C s 362 -1.721582 18 H s
Vector 302 Occ=0.000000D+00 E= 4.058870D+00
MO Center= 4.5D-02, -3.0D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.651322 6 C s 126 5.177261 5 C s
184 4.344662 7 C s 246 3.942368 9 C s
332 3.122302 15 H s 72 -2.965617 3 C s
130 -2.902112 5 C s 201 -2.849290 7 C dyy
170 -2.799910 6 C dxy 131 -2.775091 5 C px
Vector 303 Occ=0.000000D+00 E= 4.073519D+00
MO Center= 4.0D-01, -4.6D-03, -1.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.896199 2 C s 213 -3.304250 8 C s
209 2.960677 8 C s 342 -2.974295 16 H s
170 2.713816 6 C dxy 227 2.463122 8 C dxx
286 -2.114841 10 C dxy 322 2.090549 14 H s
199 2.076333 7 C dxy 73 2.017571 3 C px
Vector 304 Occ=0.000000D+00 E= 4.087936D+00
MO Center= 1.2D+00, 3.9D-01, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.328501 7 C s 271 -3.307255 10 C s
332 3.041584 15 H s 201 -2.959353 7 C dyy
257 -2.684340 9 C dxy 141 2.664017 5 C dxy
180 -2.642789 7 C s 213 -2.626174 8 C s
155 2.498544 6 C s 322 2.430641 14 H s
Vector 305 Occ=0.000000D+00 E= 4.114073D+00
MO Center= 8.7D-01, -8.6D-03, -6.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.988376 6 C s 126 12.326629 5 C s
213 -11.508384 8 C s 184 10.794739 7 C s
242 9.395589 9 C s 271 -6.090648 10 C s
227 5.307802 8 C dxx 342 -5.089410 16 H s
209 4.700427 8 C s 201 -4.051903 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.137497D+00
MO Center= 1.1D+00, 2.1D-01, -2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.025719 10 C s 126 -5.661198 5 C s
242 -5.451471 9 C s 362 4.129327 18 H s
288 -3.944147 10 C dyy 352 -3.198344 17 H s
141 3.116359 5 C dxy 267 -3.022998 10 C s
184 2.997241 7 C s 273 2.797093 10 C py
Vector 307 Occ=0.000000D+00 E= 4.144596D+00
MO Center= 6.9D-01, 3.6D-01, -5.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.452309 5 C dxx 213 -5.306953 8 C s
242 4.942746 9 C s 322 3.863777 14 H s
170 3.032354 6 C dxy 64 -3.002155 3 C s
130 2.756492 5 C s 172 -2.727726 6 C dyy
122 2.712235 5 C s 151 -2.401744 6 C s
Vector 308 Occ=0.000000D+00 E= 4.156079D+00
MO Center= 7.1D-01, 1.6D-01, -6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.220301 7 C s 242 5.752907 9 C s
213 -5.350209 8 C s 271 -4.711412 10 C s
155 -4.142976 6 C s 43 -3.250537 2 C s
238 -3.198430 9 C s 246 2.942302 9 C s
209 2.835166 8 C s 126 2.791914 5 C s
Vector 309 Occ=0.000000D+00 E= 4.202878D+00
MO Center= 1.1D+00, 5.2D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.229023 7 C s 242 8.481197 9 C s
271 -8.390789 10 C s 213 -7.086514 8 C s
217 6.746209 8 C s 155 -6.376211 6 C s
130 5.249065 5 C s 180 -4.494195 7 C s
131 3.776919 5 C px 159 -3.626482 6 C s
Vector 310 Occ=0.000000D+00 E= 4.211192D+00
MO Center= -2.2D+00, -7.8D-01, 1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.855657 6 C s 271 2.788714 10 C s
242 -2.571614 9 C s 69 -1.747390 3 C px
288 -1.651676 10 C dyy 140 1.615702 5 C dxx
151 -1.548218 6 C s 41 -1.532392 2 C py
362 1.456877 18 H s 68 1.448013 3 C s
Vector 311 Occ=0.000000D+00 E= 4.231365D+00
MO Center= -3.9D-03, -1.6D-01, -9.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.241618 8 C s 217 -4.286292 8 C s
242 -2.475384 9 C s 275 2.449941 10 C s
257 2.389124 9 C dxy 244 -2.328301 9 C py
159 2.285226 6 C s 267 -1.979021 10 C s
230 -1.940797 8 C dyy 43 -1.911186 2 C s
Vector 312 Occ=0.000000D+00 E= 4.237067D+00
MO Center= 5.2D-01, -1.1D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.648559 5 C s 130 3.399712 5 C s
72 3.317875 3 C s 246 -3.234896 9 C s
242 2.731141 9 C s 185 -2.669920 7 C px
213 2.587772 8 C s 10 -2.283218 1 O s
131 2.213346 5 C px 272 -2.103798 10 C px
Vector 313 Occ=0.000000D+00 E= 4.252786D+00
MO Center= 5.7D-01, -3.3D-02, -2.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.985678 9 C s 215 3.756745 8 C py
244 3.235151 9 C py 39 2.882414 2 C s
246 -2.556741 9 C s 185 -2.454540 7 C px
155 -2.280941 6 C s 40 2.126682 2 C px
217 1.785254 8 C s 10 1.772181 1 O s
Vector 314 Occ=0.000000D+00 E= 4.274574D+00
MO Center= -7.9D-01, -1.2D+00, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.754835 8 C s 40 -4.400133 2 C px
69 3.536973 3 C px 10 -2.956791 1 O s
126 -2.943685 5 C s 276 -2.599897 10 C px
39 2.455688 2 C s 246 2.344033 9 C s
72 -2.195259 3 C s 73 -2.189227 3 C px
Vector 315 Occ=0.000000D+00 E= 4.352766D+00
MO Center= 7.8D-01, 5.0D-01, -4.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.063540 9 C s 213 -4.204541 8 C s
126 -4.051228 5 C s 209 4.010849 8 C s
238 -3.976297 9 C s 230 3.621819 8 C dyy
43 3.428979 2 C s 342 -3.282134 16 H s
180 -3.259346 7 C s 256 -3.183902 9 C dxx
Vector 316 Occ=0.000000D+00 E= 4.364887D+00
MO Center= 3.6D-01, -4.9D-01, 7.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.912203 5 C py 272 -6.059154 10 C px
43 5.641914 2 C s 215 -5.228110 8 C py
185 5.145896 7 C px 188 -4.427854 7 C s
243 -4.188015 9 C px 156 4.031402 6 C px
244 -3.595970 9 C py 159 -3.556072 6 C s
Vector 317 Occ=0.000000D+00 E= 4.416164D+00
MO Center= 7.4D-01, -4.5D-01, -9.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.470571 5 C py 272 -5.559271 10 C px
157 4.476701 6 C py 185 4.386018 7 C px
215 -4.072309 8 C py 156 4.031472 6 C px
243 -3.930427 9 C px 141 3.112802 5 C dxy
332 2.556557 15 H s 246 2.507475 9 C s
Vector 318 Occ=0.000000D+00 E= 4.473706D+00
MO Center= 1.5D+00, 2.6D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.238514 17 H s 362 -6.802060 18 H s
170 6.621614 6 C dxy 288 5.691149 10 C dyy
257 5.660208 9 C dxy 322 5.013426 14 H s
184 4.775896 7 C s 155 -4.627460 6 C s
332 -4.315304 15 H s 188 -3.612214 7 C s
Vector 319 Occ=0.000000D+00 E= 4.518965D+00
MO Center= 5.5D-01, 3.6D-01, -5.9D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.020444 5 C s 213 -5.214300 8 C s
180 -4.976345 7 C s 122 -4.640294 5 C s
322 -4.643018 14 H s 151 4.601378 6 C s
230 4.528865 8 C dyy 143 -4.444062 5 C dyy
209 4.380603 8 C s 238 -4.344460 9 C s
Vector 320 Occ=0.000000D+00 E= 4.590056D+00
MO Center= 5.3D-01, -7.9D-02, -7.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.545790 10 C s 126 -7.256538 5 C s
155 6.998244 6 C s 342 5.658845 16 H s
143 5.630485 5 C dyy 242 -5.478068 9 C s
170 -5.265060 6 C dxy 68 -4.873090 3 C s
227 -4.742465 8 C dxx 184 -4.521244 7 C s
Vector 321 Occ=0.000000D+00 E= 4.688129D+00
MO Center= 1.4D+00, 8.6D-01, -9.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.865567 7 C s 362 2.796710 18 H s
271 -2.138438 10 C s 246 -2.015619 9 C s
288 -1.949466 10 C dyy 277 1.621748 10 C py
332 -1.578370 15 H s 333 -1.479174 15 H s
188 1.471763 7 C s 131 1.438502 5 C px
Vector 322 Occ=0.000000D+00 E= 4.698181D+00
MO Center= 2.0D+00, -4.2D-02, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.985574 5 C s 131 3.133410 5 C px
242 2.584694 9 C s 213 2.299522 8 C s
217 2.288980 8 C s 170 2.262590 6 C dxy
322 2.199111 14 H s 72 2.141096 3 C s
188 -2.047257 7 C s 155 -1.932735 6 C s
Vector 323 Occ=0.000000D+00 E= 4.770887D+00
MO Center= -2.5D-02, -5.2D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.840041 2 C s 131 3.901706 5 C px
155 3.387172 6 C s 159 -3.145964 6 C s
246 -2.940303 9 C s 74 2.902610 3 C py
73 2.718716 3 C px 271 2.687953 10 C s
170 -2.466682 6 C dxy 217 2.460896 8 C s
Vector 324 Occ=0.000000D+00 E= 4.955799D+00
MO Center= 1.3D-01, -1.3D-01, 9.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.881841 5 C s 43 -3.927418 2 C s
217 3.497472 8 C s 188 -3.449481 7 C s
72 2.771248 3 C s 131 2.461616 5 C px
123 -2.267992 5 C px 126 1.957290 5 C s
73 -1.924709 3 C px 277 -1.805822 10 C py
Vector 325 Occ=0.000000D+00 E= 5.024872D+00
MO Center= -1.6D+00, -1.7D+00, 1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.370983 9 C s 126 1.359925 5 C s
38 -1.231081 2 C pz 72 1.145667 3 C s
51 1.067609 2 C dyz 130 1.072299 5 C s
271 -0.853934 10 C s 161 0.829333 6 C py
312 0.816027 13 H s 49 -0.778525 2 C dxz
Vector 326 Occ=0.000000D+00 E= 5.050417D+00
MO Center= -2.3D+00, 1.8D-01, 2.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.459887 9 C s 96 -1.395289 4 O pz
72 -1.292419 3 C s 130 -1.290471 5 C s
126 1.280138 5 C s 92 1.115526 4 O pz
131 -1.104639 5 C px 100 0.981397 4 O pz
271 -0.976694 10 C s 97 -0.740986 4 O s
Vector 327 Occ=0.000000D+00 E= 5.089127D+00
MO Center= 1.9D+00, 8.2D-01, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.893587 5 C py 286 -1.846054 10 C dxy
141 1.701701 5 C dxy 182 1.546702 7 C py
211 1.526119 8 C py 180 -1.477147 7 C s
228 -1.448819 8 C dxy 124 1.432299 5 C py
155 -1.411670 6 C s 153 1.302761 6 C py
Vector 328 Occ=0.000000D+00 E= 5.102029D+00
MO Center= 1.7D+00, 9.5D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.962072 9 C py 217 -1.882865 8 C s
259 -1.879077 9 C dyy 209 1.742022 8 C s
352 1.726008 17 H s 275 1.623049 10 C s
257 1.546809 9 C dxy 362 -1.554325 18 H s
43 -1.534447 2 C s 68 1.505425 3 C s
Vector 329 Occ=0.000000D+00 E= 5.115643D+00
MO Center= -2.5D+00, -1.1D+00, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.628832 2 C pz 9 -1.273321 1 O pz
130 -1.196074 5 C s 304 1.131430 12 H s
246 1.077628 9 C s 5 0.995861 1 O pz
13 0.978645 1 O pz 75 -0.963592 3 C pz
271 -0.949499 10 C s 126 0.943874 5 C s
Vector 330 Occ=0.000000D+00 E= 5.136874D+00
MO Center= 1.0D+00, -6.3D-02, -7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.509995 2 C s 130 -2.720330 5 C s
74 2.644691 3 C py 332 2.391797 15 H s
201 -2.293044 7 C dyy 277 2.080529 10 C py
188 2.057314 7 C s 151 1.821117 6 C s
73 1.734245 3 C px 172 1.735385 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.234370D+00
MO Center= 2.0D+00, 5.4D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.106706 8 C dxx 257 4.800079 9 C dxy
201 -4.635944 7 C dyy 342 -4.242061 16 H s
170 -3.821461 6 C dxy 352 3.802742 17 H s
332 3.711734 15 H s 68 -3.552046 3 C s
288 3.378866 10 C dyy 180 -3.066485 7 C s
Vector 332 Occ=0.000000D+00 E= 5.288177D+00
MO Center= 1.3D+00, 6.4D-01, -9.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.641984 7 C px 199 -2.436172 7 C dxy
228 2.433748 8 C dxy 211 -2.388074 8 C py
124 2.357513 5 C py 141 2.210631 5 C dxy
152 2.187484 6 C px 268 -2.143602 10 C px
188 -2.102395 7 C s 246 2.050503 9 C s
Vector 333 Occ=0.000000D+00 E= 5.390563D+00
MO Center= -1.5D+00, 3.2D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.901260 2 C s 141 4.406708 5 C dxy
130 -3.494374 5 C s 74 2.911214 3 C py
73 2.431479 3 C px 69 -2.335180 3 C px
127 -2.228699 5 C px 288 2.104299 10 C dyy
83 2.068711 3 C dxy 267 1.993968 10 C s
Vector 334 Occ=0.000000D+00 E= 5.784963D+00
MO Center= -2.7D+00, -1.3D+00, 2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.809032 2 C s 70 2.609292 3 C py
127 2.124186 5 C px 82 2.003759 3 C dxx
43 1.937792 2 C s 69 1.727880 3 C px
271 -1.688757 10 C s 74 1.425075 3 C py
217 -1.356455 8 C s 36 1.311138 2 C px
Vector 335 Occ=0.000000D+00 E= 5.981318D+00
MO Center= -3.1D+00, -1.4D+00, 2.0D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.963016 8 C s 292 1.773874 11 H s
8 -1.572360 1 O py 72 -1.481363 3 C s
7 1.166450 1 O px 126 -1.077470 5 C s
27 -1.003618 1 O dyy 160 -0.991434 6 C px
275 -0.983975 10 C s 4 0.935981 1 O py
Vector 336 Occ=0.000000D+00 E= 6.271063D+00
MO Center= -1.9D+00, 4.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.705879 3 C dxy 143 2.371319 5 C dyy
65 2.346292 3 C px 155 2.154967 6 C s
66 -1.706740 3 C py 95 -1.699925 4 O py
94 1.645816 4 O px 170 -1.606760 6 C dxy
257 1.555795 9 C dxy 64 -1.516251 3 C s
Vector 337 Occ=0.000000D+00 E= 6.811353D+00
MO Center= -2.1D+00, 7.0D-01, 3.1D-01, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.404395 4 O dxz 109 1.337002 4 O dyz
113 -0.750420 4 O dxz 115 -0.724670 4 O dyz
130 0.665571 5 C s 43 -0.577060 2 C s
72 0.547949 3 C s 39 -0.528994 2 C s
86 0.491722 3 C dyz 84 0.430335 3 C dxz
Vector 338 Occ=0.000000D+00 E= 6.936023D+00
MO Center= -2.4D+00, -4.6D-02, 2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.415032 2 C s 83 1.396625 3 C dxy
217 -1.148065 8 C s 22 -1.002023 1 O dyz
106 0.967012 4 O dxy 141 0.787099 5 C dxy
110 -0.741853 4 O dzz 35 -0.666308 2 C s
112 -0.663253 4 O dxy 184 0.627032 7 C s
Vector 339 Occ=0.000000D+00 E= 6.942840D+00
MO Center= -2.9D+00, -1.1D+00, 2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.666991 1 O dyz 28 -1.039498 1 O dyz
217 -0.768420 8 C s 69 0.723237 3 C px
83 0.726220 3 C dxy 39 0.625895 2 C s
57 0.601066 2 C dyz 126 -0.559229 5 C s
127 0.530670 5 C px 106 0.516324 4 O dxy
Vector 340 Occ=0.000000D+00 E= 6.999176D+00
MO Center= -2.5D+00, -2.9D-01, 2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.271153 1 O dxz 109 -1.080005 4 O dyz
107 0.958511 4 O dxz 26 -0.839873 1 O dxz
115 0.766042 4 O dyz 113 -0.683435 4 O dxz
39 0.638288 2 C s 43 0.588694 2 C s
69 0.541160 3 C px 42 0.504206 2 C pz
Vector 341 Occ=0.000000D+00 E= 7.083857D+00
MO Center= -2.7D+00, -6.5D-01, 2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.479911 1 O dxz 26 -1.088125 1 O dxz
109 0.938580 4 O dyz 107 -0.902323 4 O dxz
55 -0.858829 2 C dxz 115 -0.717714 4 O dyz
113 0.687524 4 O dxz 246 -0.633917 9 C s
127 0.610111 5 C px 86 -0.597759 3 C dyz
Vector 342 Occ=0.000000D+00 E= 7.198506D+00
MO Center= -2.9D+00, -1.2D+00, 2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.706049 1 O s 43 -2.321059 2 C s
130 1.413823 5 C s 217 1.350566 8 C s
19 -1.335747 1 O dxy 12 1.272888 1 O py
292 -1.200864 11 H s 74 -1.109787 3 C py
25 1.071109 1 O dxy 40 1.032029 2 C px
Vector 343 Occ=0.000000D+00 E= 7.284750D+00
MO Center= -2.9D+00, -1.2D+00, 2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.168446 1 O s 97 2.486475 4 O s
39 -2.306356 2 C s 70 -2.214164 3 C py
130 2.062681 5 C s 271 1.996692 10 C s
68 1.731400 3 C s 128 1.730004 5 C py
188 -1.640805 7 C s 131 1.474900 5 C px
Vector 344 Occ=0.000000D+00 E= 7.318778D+00
MO Center= -2.3D+00, 3.2D-01, 2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.138015 4 O s 271 3.007966 10 C s
85 -2.565244 3 C dyy 10 -2.328403 1 O s
70 -2.325644 3 C py 39 -2.154785 2 C s
98 2.121006 4 O px 128 1.906596 5 C py
35 1.815553 2 C s 126 -1.611324 5 C s
Vector 345 Occ=0.000000D+00 E= 7.353751D+00
MO Center= -2.3D+00, 2.9D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.748533 4 O s 82 -2.701986 3 C dxx
43 -2.581013 2 C s 141 2.396246 5 C dxy
126 -2.012580 5 C s 99 -1.999355 4 O py
130 1.963035 5 C s 74 -1.768416 3 C py
170 1.664735 6 C dxy 188 -1.565739 7 C s
Vector 346 Occ=0.000000D+00 E= 7.491761D+00
MO Center= -3.1D+00, -1.6D+00, 1.8D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.003604 2 C s 74 2.281054 3 C py
246 -2.246566 9 C s 72 2.123780 3 C s
217 -2.065619 8 C s 73 2.031300 3 C px
292 1.887753 11 H s 276 1.815751 10 C px
97 -1.649084 4 O s 11 1.539924 1 O px
Vector 347 Occ=0.000000D+00 E= 8.557028D+00
MO Center= 1.7D+00, 5.6D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.359606 8 C s 238 3.048597 9 C s
180 3.024446 7 C s 151 2.988848 6 C s
267 2.930645 10 C s 122 2.361935 5 C s
213 2.288957 8 C s 126 2.065217 5 C s
130 -1.849702 5 C s 155 1.833397 6 C s
Vector 348 Occ=0.000000D+00 E= 8.689488D+00
MO Center= 1.5D+00, 5.2D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.556037 6 C s 238 -3.566290 9 C s
180 3.516442 7 C s 267 -3.440545 10 C s
184 2.719157 7 C s 242 -2.713259 9 C s
155 2.420089 6 C s 271 -2.419376 10 C s
168 -1.628512 6 C dzz 166 -1.619260 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.700529D+00
MO Center= 1.3D+00, 4.5D-01, -9.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.501453 5 C s 209 -3.728018 8 C s
126 3.283149 5 C s 213 -3.089938 8 C s
267 2.376515 10 C s 217 -2.259646 8 C s
151 2.113082 6 C s 139 -2.046813 5 C dzz
134 -2.015567 5 C dxx 137 -2.004579 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.824237D+00
MO Center= -1.6D+00, -1.5D+00, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.687703 2 C s 35 5.558588 2 C s
43 3.997942 2 C s 217 3.561715 8 C s
47 -3.144812 2 C dxx 52 -3.155710 2 C dzz
50 -3.131979 2 C dyy 53 -3.060591 2 C dxx
58 -3.036410 2 C dzz 56 -2.935395 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.843551D+00
MO Center= -1.0D+00, -8.3D-02, 1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.259851 3 C s 64 5.971750 3 C s
79 -2.960314 3 C dyy 76 -2.939703 3 C dxx
81 -2.943683 3 C dzz 85 -2.544529 3 C dyy
87 -2.448714 3 C dzz 82 -2.433382 3 C dxx
72 -1.943872 3 C s 60 -1.666239 3 C s
Vector 352 Occ=0.000000D+00 E= 8.938453D+00
MO Center= 1.6D+00, 4.3D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.374687 9 C s 155 5.549623 6 C s
246 -5.420574 9 C s 217 4.294969 8 C s
213 -3.496600 8 C s 275 -3.334243 10 C s
271 -3.307484 10 C s 238 3.227167 9 C s
126 -3.059412 5 C s 151 2.987670 6 C s
Vector 353 Occ=0.000000D+00 E= 8.943763D+00
MO Center= 1.4D+00, 5.7D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.374978 8 C s 130 6.402106 5 C s
188 -6.136801 7 C s 184 5.617735 7 C s
213 -5.198239 8 C s 126 -4.981471 5 C s
271 4.713181 10 C s 159 -4.236866 6 C s
68 3.805263 3 C s 275 -3.399276 10 C s
Vector 354 Occ=0.000000D+00 E= 9.053691D+00
MO Center= 1.3D+00, 5.0D-01, -9.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.188366 5 C s 155 -6.871886 6 C s
271 -6.493504 10 C s 184 6.251246 7 C s
242 6.038151 9 C s 213 -5.631310 8 C s
68 -2.484244 3 C s 217 2.415483 8 C s
151 -2.394081 6 C s 267 -2.320662 10 C s
Vector 355 Occ=0.000000D+00 E= 1.778477D+01
MO Center= -2.9D+00, -1.2D+00, 2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.847794 1 O s 10 5.740736 1 O s
43 3.621230 2 C s 97 -3.459916 4 O s
93 -3.424071 4 O s 14 -3.054651 1 O s
18 -2.954641 1 O dxx 21 -2.946522 1 O dyy
23 -2.957897 1 O dzz 24 -2.457554 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.783763D+01
MO Center= -2.3D+00, 2.4D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.757141 4 O s 93 6.707090 4 O s
43 3.962810 2 C s 6 3.544870 1 O s
105 -2.961865 4 O dxx 108 -2.958452 4 O dyy
110 -2.952953 4 O dzz 10 2.844805 1 O s
116 -2.558557 4 O dzz 111 -2.505379 4 O dxx
Vector 357 Occ=0.000000D+00 E= 3.453382D+01
MO Center= 1.5D+00, 5.3D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.778537 9 C s 180 2.736432 7 C s
184 2.749630 7 C s 209 2.716526 8 C s
238 2.713139 9 C s 151 2.672856 6 C s
267 2.400648 10 C s 39 2.378482 2 C s
155 2.239677 6 C s 72 -2.094130 3 C s
Vector 358 Occ=0.000000D+00 E= 3.558401D+01
MO Center= -5.2D-02, -4.4D-01, 6.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.788099 2 C s 217 5.968003 8 C s
213 -5.039206 8 C s 68 4.673461 3 C s
43 4.249788 2 C s 159 -4.073225 6 C s
35 3.774185 2 C s 131 3.274087 5 C px
209 -3.267386 8 C s 31 -2.971057 2 C s
Vector 359 Occ=0.000000D+00 E= 3.571862D+01
MO Center= -4.8D-02, -1.7D-01, 6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.441572 2 C s 68 -4.916372 3 C s
155 -4.230687 6 C s 213 2.664090 8 C s
31 -2.588174 2 C s 35 2.568092 2 C s
267 2.577797 10 C s 151 -2.431420 6 C s
126 2.089738 5 C s 217 -2.098058 8 C s
Vector 360 Occ=0.000000D+00 E= 3.580997D+01
MO Center= 2.1D+00, 4.6D-01, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.933516 9 C s 184 -5.843005 7 C s
246 -4.107453 9 C s 238 4.013178 9 C s
180 -3.483301 7 C s 234 -3.366253 9 C s
155 3.348409 6 C s 176 2.856756 7 C s
256 -2.727234 9 C dxx 188 2.524226 7 C s
Vector 361 Occ=0.000000D+00 E= 3.592509D+01
MO Center= 8.1D-01, -6.0D-02, -5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.562748 8 C s 271 6.019399 10 C s
188 -5.728700 7 C s 43 -5.384009 2 C s
130 5.130595 5 C s 184 4.466335 7 C s
39 -4.408915 2 C s 213 -3.801160 8 C s
267 3.462207 10 C s 263 -2.966130 10 C s
Vector 362 Occ=0.000000D+00 E= 3.601301D+01
MO Center= 2.6D-01, 4.8D-01, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.706352 8 C s 130 6.540962 5 C s
213 -4.810413 8 C s 246 -4.734171 9 C s
126 -4.348917 5 C s 159 -4.150838 6 C s
275 -4.105710 10 C s 64 -3.809970 3 C s
72 3.701907 3 C s 242 3.625887 9 C s
Vector 363 Occ=0.000000D+00 E= 3.619367D+01
MO Center= 4.4D-01, 2.2D-01, -7.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.897460 5 C s 217 -5.158855 8 C s
122 4.143952 5 C s 68 -4.095298 3 C s
118 -3.080023 5 C s 143 -2.726240 5 C dyy
267 2.703177 10 C s 151 2.585555 6 C s
130 -2.556273 5 C s 159 2.152107 6 C s
Vector 364 Occ=0.000000D+00 E= 3.663021D+01
MO Center= 1.1D+00, 3.7D-01, -7.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.310527 5 C s 155 -5.075345 6 C s
271 -4.691689 10 C s 68 -4.023336 3 C s
184 3.831359 7 C s 242 3.738280 9 C s
267 -3.611011 10 C s 180 3.434639 7 C s
151 -3.203418 6 C s 238 3.217098 9 C s
Vector 365 Occ=0.000000D+00 E= 6.742905D+01
MO Center= -2.9D+00, -1.2D+00, 2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.716079 1 O s 6 4.706206 1 O s
43 3.919829 2 C s 2 -3.862329 1 O s
97 -3.583753 4 O s 14 -3.329193 1 O s
130 -2.598862 5 C s 1 2.406283 1 O s
93 -2.379021 4 O s 24 -2.253416 1 O dxx
Vector 366 Occ=0.000000D+00 E= 6.758376D+01
MO Center= -2.3D+00, 2.2D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.858566 4 O s 93 4.570704 4 O s
43 4.517342 2 C s 89 -3.875127 4 O s
10 2.908378 1 O s 6 2.526064 1 O s
88 2.408819 4 O s 116 -2.347262 4 O dzz
111 -2.314366 4 O dxx 114 -2.300770 4 O dyy
center of mass
--------------
x = -0.08062148 y = -0.00192894 z = 0.06154163
moments of inertia (a.u.)
------------------
748.276226071464 -588.999577671678 191.171657497372
-588.999577671678 2059.134980445901 35.134865894615
191.171657497372 35.134865894615 2755.428933463770
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.645078 1.734177 1.734177 -1.823276
1 0 1 0 0.039561 0.911721 0.911721 -1.783880
1 0 0 1 -0.076460 -2.177340 -2.177340 4.278221
2 2 0 0 -46.580687 -573.527358 -573.527358 1100.474028
2 1 1 0 -1.818581 -159.581515 -159.581515 317.344450
2 1 0 1 -0.330886 52.123522 52.123522 -104.577930
2 0 2 0 -42.216110 -227.585606 -227.585606 412.955101
2 0 1 1 -0.220914 9.768785 9.768785 -19.758485
2 0 0 2 -45.365184 -31.199188 -31.199188 17.033193
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.929124 -3.160523 0.336059 -0.001315 -0.000648 -0.000131
2 C -3.287361 -2.993060 0.481840 -0.002878 0.002211 -0.002755
3 C -2.391129 -0.262648 0.343307 0.003376 -0.000786 -0.001563
4 O -3.989385 1.379928 0.595863 -0.002252 -0.001185 0.002943
5 C 0.338517 0.337605 0.030353 0.000083 -0.000522 -0.000969
6 C 1.091191 2.874289 0.037938 0.000455 -0.000192 0.000457
7 C 3.618808 3.511098 -0.235580 0.000022 0.000593 -0.000197
8 C 5.433985 1.619110 -0.497157 0.001230 0.000333 -0.000249
9 C 4.706941 -0.908803 -0.484445 -0.000046 -0.000449 0.000450
10 C 2.171376 -1.547066 -0.235818 -0.000535 0.000538 -0.000511
11 H -6.547470 -1.438895 0.461592 -0.000308 0.000246 -0.000765
12 H -2.426107 -4.158636 -0.985092 0.000938 -0.000918 0.001888
13 H -2.591658 -3.729463 2.302361 0.001233 0.000625 0.001099
14 H -0.342238 4.313070 0.256962 -0.000374 0.000164 0.000098
15 H 4.183334 5.475721 -0.236421 0.000245 0.000307 0.000062
16 H 7.405832 2.115101 -0.708330 0.000193 0.000125 -0.000165
17 H 6.112200 -2.380575 -0.672645 0.000193 -0.000169 0.000214
18 H 1.636933 -3.518580 -0.238207 -0.000258 -0.000273 0.000095
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 66.31 |
----------------------------------------
| WALL | 0.04 | 66.69 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -460.26367485 -6.4D-04 0.00210 0.00057 0.03888 0.13421 3803.9
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 1.40289 0.00169
2 Stretch 1 11 0.97030 0.00028
3 Stretch 2 3 1.52248 -0.00074
4 Stretch 2 12 1.09121 -0.00043
5 Stretch 2 13 1.10249 0.00115
6 Stretch 3 4 1.22012 0.00104
7 Stretch 3 5 1.48822 0.00135
8 Stretch 5 6 1.40021 0.00087
9 Stretch 5 10 1.39829 -0.00014
10 Stretch 6 7 1.38693 0.00103
11 Stretch 6 14 1.08097 0.00039
12 Stretch 7 8 1.39435 0.00061
13 Stretch 7 15 1.08170 0.00036
14 Stretch 8 9 1.39196 0.00091
15 Stretch 8 16 1.08175 0.00023
16 Stretch 9 10 1.38986 0.00091
17 Stretch 9 17 1.08142 0.00023
18 Stretch 10 18 1.08093 0.00033
19 Bend 1 2 3 111.57465 0.00063
20 Bend 1 2 12 109.96036 -0.00028
21 Bend 1 2 13 111.00663 0.00060
22 Bend 2 1 11 105.84106 0.00026
23 Bend 2 3 4 117.05707 -0.00210
24 Bend 2 3 5 120.68133 0.00086
25 Bend 3 2 12 111.84319 0.00057
26 Bend 3 2 13 105.87245 -0.00128
27 Bend 3 5 6 118.71101 0.00039
28 Bend 3 5 10 122.15565 -0.00023
29 Bend 4 3 5 122.20384 0.00122
30 Bend 5 6 7 120.46191 0.00023
31 Bend 5 6 14 118.42044 -0.00020
32 Bend 5 10 9 120.38719 0.00032
33 Bend 5 10 18 120.46650 -0.00026
34 Bend 6 5 10 119.12763 -0.00016
35 Bend 6 7 8 120.01733 -0.00016
36 Bend 6 7 15 119.99371 0.00015
37 Bend 7 6 14 121.11750 -0.00003
38 Bend 7 8 9 119.94506 -0.00038
39 Bend 7 8 16 120.03560 0.00015
40 Bend 8 7 15 119.98822 0.00000
41 Bend 8 9 10 120.05518 0.00015
42 Bend 8 9 17 120.10681 -0.00008
43 Bend 9 8 16 120.01932 0.00023
44 Bend 9 10 18 119.14502 -0.00006
45 Bend 10 9 17 119.83783 -0.00007
46 Bend 12 2 13 106.40115 -0.00030
47 Torsion 1 2 3 4 12.98601 0.00069
48 Torsion 1 2 3 5 -169.71798 0.00024
49 Torsion 2 3 5 6 -176.87350 0.00038
50 Torsion 2 3 5 10 2.24911 0.00027
51 Torsion 3 2 1 11 -9.20798 0.00083
52 Torsion 3 5 6 7 179.67134 -0.00003
53 Torsion 3 5 6 14 -0.46693 -0.00006
54 Torsion 3 5 10 9 -178.99341 0.00014
55 Torsion 3 5 10 18 0.58959 0.00002
56 Torsion 4 3 2 12 136.62670 0.00122
57 Torsion 4 3 2 13 -107.89087 0.00041
58 Torsion 4 3 5 6 0.28052 -0.00019
59 Torsion 4 3 5 10 179.40313 -0.00030
60 Torsion 5 3 2 12 -46.07729 0.00076
61 Torsion 5 3 2 13 69.40514 -0.00004
62 Torsion 5 6 7 8 -0.59729 -0.00009
63 Torsion 5 6 7 15 179.71467 -0.00003
64 Torsion 5 10 9 8 -0.69584 -0.00014
65 Torsion 5 10 9 17 179.45848 -0.00010
66 Torsion 6 5 10 9 0.12567 0.00003
67 Torsion 6 5 10 18 179.70867 -0.00009
68 Torsion 6 7 8 9 0.02336 -0.00001
69 Torsion 6 7 8 16 -179.92844 0.00003
70 Torsion 7 6 5 10 0.52167 0.00008
71 Torsion 7 8 9 10 0.62153 0.00012
72 Torsion 7 8 9 17 -179.53320 0.00009
73 Torsion 8 7 6 14 179.54476 -0.00006
74 Torsion 8 9 10 18 179.71568 -0.00002
75 Torsion 9 8 7 15 179.71142 -0.00007
76 Torsion 10 5 6 14 -179.61660 0.00005
77 Torsion 10 9 8 16 -179.42666 0.00008
78 Torsion 11 1 2 12 -133.90796 -0.00015
79 Torsion 11 1 2 13 108.62387 0.00003
80 Torsion 14 6 7 15 -0.14328 0.00000
81 Torsion 15 7 8 16 -0.24038 -0.00003
82 Torsion 16 8 9 17 0.41860 0.00005
83 Torsion 17 9 10 18 -0.13000 0.00002
Restricting large step in mode 1 eval= 8.1D-04 step= 4.2D-01 new= 3.0D-01
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70661E-07
Largest S eigenvalue : 5.78006E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.71D-07 2.08D-06 2.89D-06 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 3808.2
Time prior to 1st pass: 3808.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2630352338 -9.44D+02 5.45D-04 5.45D-03 3842.4
d= 0,ls=0.0,diis 2 -460.2639782355 -9.43D-04 5.76D-05 1.42D-04 3877.1
d= 0,ls=0.0,diis 3 -460.2639730925 5.14D-06 2.91D-05 2.64D-04 3911.7
d= 0,ls=0.0,diis 4 -460.2639947601 -2.17D-05 5.14D-06 4.74D-06 3947.3
d= 0,ls=0.0,diis 5 -460.2639949956 -2.35D-07 2.06D-06 2.20D-06 3981.3
Total DFT energy = -460.263994995552
One electron energy = -1583.654389936072
Coulomb energy = 702.912246025428
Exchange-Corr. energy = -63.639171553273
Nuclear repulsion energy = 484.117320468366
Numeric. integr. density = 71.999946698151
Total iterative time = 173.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913923D+01
MO Center= -2.1D+00, 7.4D-01, 3.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552678 4 O s 89 0.463314 4 O s
97 0.043268 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912932D+01
MO Center= -3.1D+00, -1.7D+00, 2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552709 1 O s 2 0.463297 1 O s
10 0.035463 1 O s 43 0.030633 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028203D+01
MO Center= -1.3D+00, -1.4D-01, 1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565238 3 C s 60 0.452943 3 C s
68 0.060645 3 C s 64 0.034381 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023713D+01
MO Center= -1.7D+00, -1.6D+00, 2.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565294 2 C s 31 0.452918 2 C s
39 0.076033 2 C s 43 0.049459 2 C s
35 0.030230 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020918D+01
MO Center= 2.1D-01, 1.5D-01, 1.7D-02, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.556604 5 C s 118 0.445670 5 C s
262 0.096401 10 C s 263 0.077233 10 C s
126 0.051231 5 C s 130 -0.040453 5 C s
217 -0.037976 8 C s 122 0.036213 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020752D+01
MO Center= 1.1D+00, -7.9D-01, -1.1D-01, r^2= 8.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.556194 10 C s 263 0.445472 10 C s
117 -0.096438 5 C s 118 -0.077209 5 C s
267 0.040040 10 C s 271 0.039593 10 C s
217 0.028933 8 C s 188 -0.028236 7 C s
233 0.027821 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020492D+01
MO Center= 2.9D+00, 8.5D-01, -2.6D-01, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562157 8 C s 205 0.450408 8 C s
213 0.052461 8 C s 217 -0.050681 8 C s
233 0.048319 9 C s 234 0.038812 9 C s
209 0.037505 8 C s 130 -0.035636 5 C s
175 0.031880 7 C s 176 0.025640 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020154D+01
MO Center= 2.5D+00, -4.7D-01, -2.5D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562144 9 C s 234 0.450365 9 C s
242 0.050968 9 C s 204 -0.047883 8 C s
205 -0.038280 8 C s 238 0.036974 9 C s
217 0.033558 8 C s 262 -0.027839 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020079D+01
MO Center= 7.0D-01, 1.5D+00, 1.6D-03, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.537096 6 C s 147 0.430261 6 C s
175 0.173717 7 C s 176 0.139285 7 C s
155 0.041031 6 C s 151 0.038205 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019977D+01
MO Center= 1.8D+00, 1.8D+00, -1.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.536700 7 C s 176 0.429953 7 C s
146 -0.174411 6 C s 147 -0.139592 6 C s
184 0.050054 7 C s 180 0.035768 7 C s
217 0.035734 8 C s 188 -0.033098 7 C s
204 -0.030598 8 C s
Vector 11 Occ=2.000000D+00 E=-1.074753D+00
MO Center= -2.0D+00, 1.4D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.429774 4 O s 97 0.305587 4 O s
64 0.206274 3 C s 6 0.182026 1 O s
89 -0.148251 4 O s 10 0.112111 1 O s
35 0.098478 2 C s 88 -0.096250 4 O s
68 0.092889 3 C s 60 -0.091125 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024003D+00
MO Center= -2.8D+00, -1.2D+00, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475349 1 O s 10 0.313228 1 O s
93 -0.206451 4 O s 2 -0.160211 1 O s
97 -0.149195 4 O s 35 0.127452 2 C s
1 -0.103868 1 O s 291 0.081034 11 H s
89 0.070515 4 O s 36 -0.067825 2 C px
Vector 13 Occ=2.000000D+00 E=-8.861021D-01
MO Center= 1.4D+00, 4.4D-01, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.221065 5 C s 267 0.220552 10 C s
151 0.205634 6 C s 209 0.200178 8 C s
238 0.198351 9 C s 180 0.192050 7 C s
126 0.084689 5 C s 118 -0.083928 5 C s
263 -0.080152 10 C s 147 -0.074919 6 C s
Vector 14 Occ=2.000000D+00 E=-7.935050D-01
MO Center= 9.0D-01, 2.6D-01, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260659 5 C s 209 -0.251441 8 C s
180 -0.186368 7 C s 64 0.163678 3 C s
267 0.135489 10 C s 238 -0.124442 9 C s
35 0.114154 2 C s 93 -0.113112 4 O s
97 -0.106121 4 O s 118 -0.097671 5 C s
Vector 15 Occ=2.000000D+00 E=-7.746991D-01
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278800 6 C s 238 -0.271736 9 C s
267 -0.224498 10 C s 180 0.218890 7 C s
242 -0.103943 9 C s 147 -0.103045 6 C s
234 0.101207 9 C s 155 0.096503 6 C s
263 0.082920 10 C s 176 -0.081452 7 C s
Vector 16 Occ=2.000000D+00 E=-7.289811D-01
MO Center= -8.4D-01, -7.8D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343549 2 C s 64 0.178026 3 C s
6 -0.155590 1 O s 209 0.151171 8 C s
31 -0.119982 2 C s 267 -0.116983 10 C s
10 -0.107500 1 O s 66 -0.101860 3 C py
130 0.101445 5 C s 39 0.097698 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490570D-01
MO Center= 7.6D-01, 1.6D-01, -3.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.227417 8 C s 122 0.184082 5 C s
267 -0.172071 10 C s 35 -0.150884 2 C s
64 0.150298 3 C s 180 -0.137689 7 C s
43 0.111481 2 C s 65 0.103119 3 C px
130 -0.096591 5 C s 151 -0.094192 6 C s
Vector 18 Occ=2.000000D+00 E=-6.303370D-01
MO Center= 1.3D+00, 3.8D-01, -9.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225682 9 C s 151 0.220579 6 C s
180 -0.182611 7 C s 267 -0.180292 10 C s
124 0.133509 5 C py 211 -0.127084 8 C py
120 0.094598 5 C py 35 0.091471 2 C s
207 -0.091081 8 C py 268 0.090849 10 C px
Vector 19 Occ=2.000000D+00 E=-5.787063D-01
MO Center= -5.9D-02, -1.5D-01, 3.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234339 3 C s 93 -0.138218 4 O s
217 0.128753 8 C s 97 -0.124701 4 O s
123 -0.125042 5 C px 37 0.107357 2 C py
122 -0.107542 5 C s 238 0.104641 9 C s
7 -0.101912 1 O px 153 0.102298 6 C py
Vector 20 Occ=2.000000D+00 E=-5.501640D-01
MO Center= -1.9D-01, -1.7D-01, 3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.213736 2 C s 37 -0.135790 2 C py
74 0.134025 3 C py 8 -0.121617 1 O py
73 0.112047 3 C px 66 0.109032 3 C py
65 0.098414 3 C px 130 -0.098590 5 C s
269 -0.098527 10 C py 362 0.096480 18 H s
Vector 21 Occ=2.000000D+00 E=-5.142172D-01
MO Center= -1.3D-02, 1.4D-01, 4.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.139864 4 O px 97 -0.136650 4 O s
64 0.135442 3 C s 210 -0.129310 8 C px
151 -0.120325 6 C s 180 0.115005 7 C s
93 -0.109457 4 O s 8 -0.107466 1 O py
66 0.107268 3 C py 342 -0.106635 16 H s
Vector 22 Occ=2.000000D+00 E=-4.857003D-01
MO Center= -8.3D-01, -6.4D-01, 9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.193455 2 C pz 34 0.136282 2 C pz
302 -0.135524 12 H s 67 0.121305 3 C pz
312 0.109269 13 H s 42 0.107444 2 C pz
9 0.103649 1 O pz 301 -0.095180 12 H s
43 -0.088204 2 C s 211 0.087817 8 C py
Vector 23 Occ=2.000000D+00 E=-4.844103D-01
MO Center= -8.3D-01, -3.7D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.208201 2 C s 130 -0.178698 5 C s
97 0.144356 4 O s 65 0.137795 3 C px
38 0.137097 2 C pz 95 0.134740 4 O py
312 0.127982 13 H s 72 -0.126904 3 C s
93 0.117503 4 O s 74 0.106473 3 C py
Vector 24 Occ=2.000000D+00 E=-4.750111D-01
MO Center= 2.4D-01, -2.0D-01, -4.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.142803 1 O px 130 0.135066 5 C s
268 -0.128458 10 C px 36 -0.125639 2 C px
72 0.123666 3 C s 124 -0.120925 5 C py
182 0.121171 7 C py 239 0.110606 9 C px
11 0.103719 1 O px 210 0.104030 8 C px
Vector 25 Occ=2.000000D+00 E=-4.647238D-01
MO Center= 1.0D+00, 4.2D-01, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157023 9 C py 153 0.146328 6 C py
122 -0.136357 5 C s 181 -0.111794 7 C px
211 -0.112098 8 C py 236 0.110840 9 C py
94 0.109031 4 O px 149 0.102360 6 C py
209 0.101153 8 C s 124 -0.099021 5 C py
Vector 26 Occ=2.000000D+00 E=-4.486266D-01
MO Center= 1.3D+00, 4.9D-01, -9.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.157059 9 C px 152 0.151252 6 C px
322 -0.132988 14 H s 352 0.129672 17 H s
269 -0.127204 10 C py 182 -0.126300 7 C py
153 -0.123622 6 C py 235 0.109987 9 C px
240 -0.110488 9 C py 148 0.105550 6 C px
Vector 27 Occ=2.000000D+00 E=-4.325236D-01
MO Center= -1.2D+00, -2.9D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172528 1 O px 94 -0.162725 4 O px
97 0.144946 4 O s 95 0.143983 4 O py
11 0.132576 1 O px 36 -0.130457 2 C px
66 -0.122907 3 C py 37 0.118064 2 C py
130 0.118332 5 C s 3 0.117340 1 O px
Vector 28 Occ=2.000000D+00 E=-4.105939D-01
MO Center= -3.6D-01, -1.6D-02, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.180615 4 O pz 100 0.153830 4 O pz
125 0.152264 5 C pz 67 0.139299 3 C pz
92 0.123124 4 O pz 38 -0.119756 2 C pz
154 0.113957 6 C pz 270 0.110554 10 C pz
9 -0.101965 1 O pz 312 -0.097780 13 H s
Vector 29 Occ=2.000000D+00 E=-3.879976D-01
MO Center= 1.4D+00, 3.9D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.153390 8 C px 181 -0.136007 7 C px
152 0.134835 6 C px 239 -0.134459 9 C px
342 0.133834 16 H s 268 0.129913 10 C px
341 0.115582 16 H s 206 0.107784 8 C px
8 -0.100521 1 O py 240 -0.099423 9 C py
Vector 30 Occ=2.000000D+00 E=-3.804914D-01
MO Center= 9.0D-02, 3.9D-01, 4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243446 4 O pz 100 0.208007 4 O pz
92 0.165859 4 O pz 67 0.138361 3 C pz
241 -0.133598 9 C pz 212 -0.132755 8 C pz
183 -0.124483 7 C pz 270 -0.105502 10 C pz
63 0.094007 3 C pz 216 -0.090227 8 C pz
Vector 31 Occ=2.000000D+00 E=-3.717568D-01
MO Center= 8.5D-01, 3.6D-01, -5.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.135434 8 C py 124 0.126127 5 C py
322 -0.124762 14 H s 182 0.119407 7 C py
153 -0.117670 6 C py 240 0.114147 9 C py
8 0.113032 1 O py 43 -0.110881 2 C s
269 -0.109235 10 C py 352 -0.107268 17 H s
Vector 32 Occ=2.000000D+00 E=-3.568852D-01
MO Center= -1.8D+00, -8.5D-01, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.265921 1 O py 12 0.212830 1 O py
4 0.185748 1 O py 10 -0.181913 1 O s
94 0.136789 4 O px 6 -0.134988 1 O s
7 0.130557 1 O px 66 0.129350 3 C py
98 0.119371 4 O px 11 0.118632 1 O px
Vector 33 Occ=2.000000D+00 E=-2.932673D-01
MO Center= -1.4D+00, -7.2D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.298678 1 O pz 13 0.275760 1 O pz
5 0.205556 1 O pz 303 0.114883 12 H s
217 0.114051 8 C s 96 0.110242 4 O pz
212 0.108922 8 C pz 302 0.108309 12 H s
313 -0.107758 13 H s 183 0.106082 7 C pz
Vector 34 Occ=2.000000D+00 E=-2.843476D-01
MO Center= -8.7D-01, 3.3D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.226197 4 O py 94 0.220205 4 O px
99 0.220331 4 O py 98 0.214396 4 O px
91 0.158494 4 O py 90 0.152918 4 O px
37 0.136583 2 C py 130 -0.135258 5 C s
125 -0.114547 5 C pz 43 0.106861 2 C s
Vector 35 Occ=2.000000D+00 E=-2.808956D-01
MO Center= 1.3D+00, 4.8D-01, -9.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.221763 6 C pz 241 -0.221291 9 C pz
245 -0.184407 9 C pz 158 0.180374 6 C pz
183 0.153252 7 C pz 270 -0.152133 10 C pz
150 0.145692 6 C pz 237 -0.145635 9 C pz
187 0.127477 7 C pz 274 -0.125652 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.768047D-01
MO Center= -7.7D-01, -4.3D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.257500 1 O pz 13 0.241437 1 O pz
5 0.177402 1 O pz 125 0.153613 5 C pz
212 -0.150185 8 C pz 130 -0.128382 5 C s
129 0.125744 5 C pz 216 -0.125347 8 C pz
72 -0.115555 3 C s 312 -0.103128 13 H s
Vector 37 Occ=0.000000D+00 E=-8.284472D-02
MO Center= 9.5D-02, 2.7D-01, 4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.295878 3 C pz 133 0.289010 5 C pz
67 0.235170 3 C pz 216 0.234870 8 C pz
100 -0.223440 4 O pz 162 -0.215508 6 C pz
96 -0.201177 4 O pz 220 0.190421 8 C pz
278 -0.189637 10 C pz 212 0.178688 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.683740D-02
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.481475 10 C pz 249 0.448012 9 C pz
191 -0.400763 7 C pz 162 0.348559 6 C pz
274 -0.313823 10 C pz 245 0.308852 9 C pz
187 -0.304679 7 C pz 158 0.300085 6 C pz
183 -0.207534 7 C pz 270 -0.206206 10 C pz
Vector 39 Occ=0.000000D+00 E=-1.627693D-02
MO Center= 2.3D+00, -5.8D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.853143 2 C s 131 4.523771 5 C px
217 3.906412 8 C s 130 3.153531 5 C s
159 -2.337467 6 C s 246 -2.175077 9 C s
72 2.023963 3 C s 354 -1.973620 17 H s
74 1.418341 3 C py 247 1.368688 9 C px
Vector 40 Occ=0.000000D+00 E=-7.158002D-04
MO Center= 1.6D+00, 1.3D-01, -3.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.050601 2 C s 188 -2.391384 7 C s
344 2.283772 16 H s 218 -1.889257 8 C px
334 1.893615 15 H s 364 -1.689254 18 H s
277 -1.627909 10 C py 159 -1.426795 6 C s
131 1.281372 5 C px 247 1.223421 9 C px
Vector 41 Occ=0.000000D+00 E= 5.374387D-03
MO Center= 8.4D-01, 5.5D-01, 1.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.189036 9 C s 217 -2.770952 8 C s
334 2.385061 15 H s 354 -2.281882 17 H s
324 2.117426 14 H s 130 -2.015837 5 C s
275 2.013270 10 C s 190 -1.874992 7 C py
219 1.744913 8 C py 160 1.669837 6 C px
Vector 42 Occ=0.000000D+00 E= 1.155413D-02
MO Center= 7.0D-01, 2.3D-01, -5.9D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.383083 5 C s 217 1.279903 8 C s
344 1.257540 16 H s 218 -1.121695 8 C px
304 -1.081414 12 H s 334 -0.979948 15 H s
190 0.947545 7 C py 246 -0.929708 9 C s
324 -0.885867 14 H s 131 0.856802 5 C px
Vector 43 Occ=0.000000D+00 E= 2.088562D-02
MO Center= -4.4D-01, -1.8D-01, -6.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.908056 18 H s 277 3.101554 10 C py
130 -2.996527 5 C s 334 2.847276 15 H s
72 -2.773356 3 C s 246 2.785815 9 C s
344 -2.662279 16 H s 131 -2.396974 5 C px
73 -2.207762 3 C px 190 -2.077811 7 C py
Vector 44 Occ=0.000000D+00 E= 2.509170D-02
MO Center= 1.7D-01, -1.2D+00, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.740505 13 H s 43 3.580486 2 C s
304 2.992700 12 H s 130 -2.319986 5 C s
46 2.213486 2 C pz 344 -2.002671 16 H s
218 1.970317 8 C px 75 -1.511925 3 C pz
217 -1.432527 8 C s 354 1.135999 17 H s
Vector 45 Occ=0.000000D+00 E= 2.748936D-02
MO Center= 1.4D+00, 1.2D-01, -2.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.861150 5 C s 354 -4.593896 17 H s
324 -4.185853 14 H s 246 -4.075810 9 C s
248 -4.050044 9 C py 161 3.984100 6 C py
344 3.746612 16 H s 218 -3.524076 8 C px
131 3.337216 5 C px 217 3.241580 8 C s
Vector 46 Occ=0.000000D+00 E= 4.005678D-02
MO Center= -1.0D-01, -9.9D-02, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.707667 9 C s 130 -9.013033 5 C s
72 -8.312706 3 C s 131 -7.959025 5 C px
161 -5.684883 6 C py 159 4.343191 6 C s
188 4.082923 7 C s 275 3.782353 10 C s
43 -3.544893 2 C s 73 -3.171372 3 C px
Vector 47 Occ=0.000000D+00 E= 5.183472D-02
MO Center= 9.5D-01, 1.4D+00, -1.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.141005 5 C s 217 12.120552 8 C s
188 -8.412987 7 C s 190 6.877784 7 C py
159 -6.392236 6 C s 334 -6.213673 15 H s
43 -5.217189 2 C s 275 -5.028858 10 C s
131 4.938300 5 C px 218 -4.960252 8 C px
Vector 48 Occ=0.000000D+00 E= 5.906253D-02
MO Center= 1.5D+00, 4.5D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.905436 2 C s 314 -1.886435 13 H s
130 -1.595027 5 C s 133 -1.338516 5 C pz
188 1.303658 7 C s 364 1.148155 18 H s
75 1.074876 3 C pz 304 1.015075 12 H s
354 -0.906609 17 H s 277 0.868693 10 C py
Vector 49 Occ=0.000000D+00 E= 6.179507D-02
MO Center= 6.9D-03, -1.2D+00, -1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.615358 2 C s 364 7.174721 18 H s
354 -5.175959 17 H s 130 -4.785290 5 C s
277 4.571906 10 C py 188 4.335700 7 C s
248 -4.291150 9 C py 275 -3.612554 10 C s
304 -3.384848 12 H s 72 -3.324980 3 C s
Vector 50 Occ=0.000000D+00 E= 7.387128D-02
MO Center= -2.3D-01, -9.7D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.070970 2 C s 131 15.853761 5 C px
246 -8.904068 9 C s 159 -8.505788 6 C s
74 7.888256 3 C py 45 6.149847 2 C py
73 5.796783 3 C px 188 -5.618600 7 C s
72 5.050243 3 C s 130 4.783138 5 C s
Vector 51 Occ=0.000000D+00 E= 7.775357D-02
MO Center= 9.7D-01, 3.2D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.969409 2 C s 131 4.906254 5 C px
246 -3.323604 9 C s 72 2.509618 3 C s
74 2.364397 3 C py 73 2.001968 3 C px
159 -1.712531 6 C s 364 -1.683752 18 H s
276 1.609458 10 C px 188 -1.563661 7 C s
Vector 52 Occ=0.000000D+00 E= 9.635657D-02
MO Center= 1.4D+00, -5.0D-01, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.416960 2 C s 131 15.459884 5 C px
217 12.620168 8 C s 130 11.840536 5 C s
159 -10.518878 6 C s 246 -9.223537 9 C s
72 7.794992 3 C s 73 7.693124 3 C px
188 -7.382724 7 C s 277 -5.963111 10 C py
Vector 53 Occ=0.000000D+00 E= 9.908666D-02
MO Center= -1.6D-02, -3.6D-01, -3.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.691099 8 C s 130 8.797662 5 C s
275 -8.223745 10 C s 248 -7.198576 9 C py
159 -5.591403 6 C s 131 5.154985 5 C px
354 -4.409873 17 H s 276 -4.048147 10 C px
218 -3.899581 8 C px 160 -3.785909 6 C px
Vector 54 Occ=0.000000D+00 E= 9.960259D-02
MO Center= -2.8D-01, -1.1D-01, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.561140 8 C s 130 5.075237 5 C s
248 -4.273556 9 C py 73 -3.856279 3 C px
276 -2.704630 10 C px 314 -2.601627 13 H s
72 2.546546 3 C s 246 -2.527460 9 C s
275 -2.480219 10 C s 324 -2.492140 14 H s
Vector 55 Occ=0.000000D+00 E= 1.035825D-01
MO Center= 9.0D-01, 8.5D-02, -3.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.388100 8 C s 159 -13.877395 6 C s
275 -11.338560 10 C s 218 -8.577349 8 C px
188 -8.414536 7 C s 130 8.200550 5 C s
131 7.278243 5 C px 344 7.066949 16 H s
43 6.864762 2 C s 246 -5.538714 9 C s
Vector 56 Occ=0.000000D+00 E= 1.084554D-01
MO Center= 2.4D+00, 1.2D+00, -2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.069405 3 C s 188 -6.886498 7 C s
334 6.496779 15 H s 218 -6.462488 8 C px
130 6.099319 5 C s 277 -5.946292 10 C py
190 -5.506083 7 C py 344 5.533119 16 H s
247 4.855964 9 C px 43 4.688081 2 C s
Vector 57 Occ=0.000000D+00 E= 1.131322D-01
MO Center= 9.4D-01, 3.1D-01, -4.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.782811 5 C s 246 -8.947214 9 C s
72 8.723415 3 C s 188 -5.287511 7 C s
131 5.054410 5 C px 190 4.792832 7 C py
218 -4.765475 8 C px 132 4.618587 5 C py
217 4.493540 8 C s 161 4.264807 6 C py
Vector 58 Occ=0.000000D+00 E= 1.151062D-01
MO Center= 1.9D+00, 8.3D-02, -3.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.529006 5 C s 190 8.104313 7 C py
188 -7.969446 7 C s 354 7.117998 17 H s
277 -6.774915 10 C py 217 6.650617 8 C s
132 6.369117 5 C py 364 -6.355731 18 H s
334 -6.253553 15 H s 248 6.097903 9 C py
Vector 59 Occ=0.000000D+00 E= 1.188711D-01
MO Center= 1.0D+00, -1.0D-01, -1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.181536 7 C s 246 -14.142544 9 C s
219 -11.702383 8 C py 364 9.540959 18 H s
277 8.346829 10 C py 275 -7.620903 10 C s
248 -7.048045 9 C py 324 -6.721555 14 H s
159 5.413028 6 C s 161 4.783032 6 C py
Vector 60 Occ=0.000000D+00 E= 1.254577D-01
MO Center= 1.5D+00, 9.7D-02, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.471442 9 C s 130 -4.468079 5 C s
72 -4.378502 3 C s 248 3.826299 9 C py
161 -3.663858 6 C py 249 3.676742 9 C pz
220 -3.323258 8 C pz 131 -3.090617 5 C px
190 3.030165 7 C py 354 2.689609 17 H s
Vector 61 Occ=0.000000D+00 E= 1.284763D-01
MO Center= 1.1D+00, 2.2D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.694737 8 C s 130 14.143168 5 C s
188 -13.785343 7 C s 218 -10.368237 8 C px
43 -9.540374 2 C s 159 -9.365301 6 C s
190 7.320529 7 C py 275 -6.045906 10 C s
276 -5.611460 10 C px 73 -5.575115 3 C px
Vector 62 Occ=0.000000D+00 E= 1.310469D-01
MO Center= 4.7D-01, -8.6D-01, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.448917 5 C s 217 18.664982 8 C s
43 -17.009381 2 C s 246 -13.977941 9 C s
248 -10.627158 9 C py 275 -10.445047 10 C s
218 -8.961900 8 C px 72 8.188954 3 C s
219 -7.736278 8 C py 344 6.698177 16 H s
Vector 63 Occ=0.000000D+00 E= 1.383972D-01
MO Center= -5.1D-02, -5.3D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.382053 8 C s 246 6.268463 9 C s
161 -5.567752 6 C py 304 -5.384063 12 H s
314 5.357893 13 H s 43 -5.293447 2 C s
190 5.122899 7 C py 73 -4.685225 3 C px
72 -4.538386 3 C s 46 -4.487436 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.411906D-01
MO Center= 8.4D-02, 5.1D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.443814 8 C s 275 -13.102486 10 C s
159 -12.290863 6 C s 190 8.967869 7 C py
161 -7.899226 6 C py 72 -7.595487 3 C s
189 -7.548888 7 C px 276 -6.457730 10 C px
188 -5.632132 7 C s 73 -5.489436 3 C px
Vector 65 Occ=0.000000D+00 E= 1.485991D-01
MO Center= 3.5D-01, 1.4D+00, 3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.973417 2 C s 246 -20.915180 9 C s
74 16.155414 3 C py 131 15.272407 5 C px
73 14.486143 3 C px 161 13.608373 6 C py
217 -13.134940 8 C s 188 12.767485 7 C s
190 -12.326025 7 C py 324 -9.809656 14 H s
Vector 66 Occ=0.000000D+00 E= 1.559918D-01
MO Center= -1.7D-02, -4.1D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.069118 8 C s 133 -6.137736 5 C pz
275 -5.840896 10 C s 43 5.079219 2 C s
248 -4.721795 9 C py 159 -4.496574 6 C s
314 -4.474163 13 H s 304 4.276204 12 H s
278 3.955890 10 C pz 246 -3.434147 9 C s
Vector 67 Occ=0.000000D+00 E= 1.580408D-01
MO Center= -3.2D-02, -9.4D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.329912 2 C pz 75 -4.690012 3 C pz
43 4.559215 2 C s 304 4.074185 12 H s
314 -3.964761 13 H s 217 3.936717 8 C s
246 -3.782385 9 C s 159 -3.671855 6 C s
131 3.617642 5 C px 275 -3.109127 10 C s
Vector 68 Occ=0.000000D+00 E= 1.625444D-01
MO Center= -5.3D-01, -1.1D+00, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.650643 2 C s 246 -12.378561 9 C s
131 11.921313 5 C px 73 7.259251 3 C px
74 6.311303 3 C py 248 -6.010349 9 C py
44 5.405607 2 C px 276 5.363495 10 C px
354 -5.348209 17 H s 159 -5.210991 6 C s
Vector 69 Occ=0.000000D+00 E= 1.654324D-01
MO Center= 1.0D+00, 1.1D+00, -5.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.895480 7 C s 43 16.147757 2 C s
246 -15.800235 9 C s 217 -15.634179 8 C s
219 -11.180181 8 C py 189 10.168397 7 C px
73 8.594581 3 C px 74 7.130267 3 C py
130 -6.796760 5 C s 131 6.763623 5 C px
Vector 70 Occ=0.000000D+00 E= 1.711375D-01
MO Center= 5.4D-01, -8.5D-02, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.147904 9 C s 188 -11.703516 7 C s
217 -10.536933 8 C s 219 9.891283 8 C py
275 9.390048 10 C s 43 -5.079360 2 C s
247 4.999924 9 C px 248 4.710766 9 C py
133 3.911323 5 C pz 191 3.660846 7 C pz
Vector 71 Occ=0.000000D+00 E= 1.739391D-01
MO Center= 4.3D-01, 1.6D-01, -1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.415695 9 C s 43 20.563744 2 C s
217 18.496505 8 C s 188 13.507554 7 C s
275 -13.263221 10 C s 74 13.127790 3 C py
247 -10.712349 9 C px 159 -9.368226 6 C s
219 -8.909984 8 C py 73 8.081195 3 C px
Vector 72 Occ=0.000000D+00 E= 1.802788D-01
MO Center= 3.0D-01, -1.4D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.713108 8 C s 275 -16.911777 10 C s
364 13.833942 18 H s 159 -13.389848 6 C s
248 -11.269605 9 C py 218 -9.715275 8 C px
276 -9.539407 10 C px 277 9.519398 10 C py
188 -7.466415 7 C s 130 7.272420 5 C s
Vector 73 Occ=0.000000D+00 E= 1.863578D-01
MO Center= -3.4D-01, 2.5D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.805976 7 C s 130 43.007994 5 C s
72 33.280413 3 C s 43 -19.035877 2 C s
132 16.109354 5 C py 276 15.144141 10 C px
248 13.233399 9 C py 277 -11.273811 10 C py
159 -10.888046 6 C s 131 10.757070 5 C px
Vector 74 Occ=0.000000D+00 E= 1.998778D-01
MO Center= 3.4D-01, 2.2D-01, 7.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 41.200930 9 C s 219 25.375007 8 C py
188 -25.165389 7 C s 275 24.706832 10 C s
217 -22.310815 8 C s 248 18.731814 9 C py
189 -12.472921 7 C px 130 -11.712489 5 C s
247 10.706451 9 C px 72 -7.282729 3 C s
Vector 75 Occ=0.000000D+00 E= 2.087901D-01
MO Center= 6.0D-01, -1.1D-01, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 59.367302 5 C s 246 -57.225484 9 C s
72 43.208623 3 C s 131 27.326968 5 C px
217 27.017713 8 C s 43 -23.889627 2 C s
161 21.652750 6 C py 189 20.842892 7 C px
219 -20.603324 8 C py 275 -18.945519 10 C s
Vector 76 Occ=0.000000D+00 E= 2.150713D-01
MO Center= 1.3D+00, 1.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.730546 8 C s 159 -21.111374 6 C s
275 -17.852682 10 C s 72 -11.575196 3 C s
189 -11.289474 7 C px 188 -8.482327 7 C s
218 -7.505410 8 C px 43 7.165989 2 C s
247 -6.859713 9 C px 161 -5.842279 6 C py
Vector 77 Occ=0.000000D+00 E= 2.197798D-01
MO Center= -5.9D-02, -6.4D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -24.182545 9 C s 130 22.639171 5 C s
217 19.155615 8 C s 219 -13.150050 8 C py
275 -12.931965 10 C s 43 -12.319044 2 C s
131 11.509989 5 C px 72 11.276620 3 C s
248 -10.869600 9 C py 189 8.606772 7 C px
Vector 78 Occ=0.000000D+00 E= 2.208595D-01
MO Center= -2.9D-01, -4.7D-02, 7.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 67.242347 8 C s 159 -43.538886 6 C s
188 -34.672237 7 C s 43 33.615433 2 C s
131 33.467790 5 C px 275 -26.458064 10 C s
130 25.240633 5 C s 190 15.516702 7 C py
218 -14.346257 8 C px 189 -13.801271 7 C px
Vector 79 Occ=0.000000D+00 E= 2.253713D-01
MO Center= -1.5D-01, -2.6D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.348142 2 C s 131 37.622536 5 C px
188 -30.238863 7 C s 159 -30.072471 6 C s
74 28.849690 3 C py 73 22.334354 3 C px
247 17.538760 9 C px 219 16.421816 8 C py
72 15.099806 3 C s 45 12.846807 2 C py
Vector 80 Occ=0.000000D+00 E= 2.370494D-01
MO Center= 4.5D-02, -2.6D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.471511 5 C s 72 20.193811 3 C s
246 -18.027199 9 C s 217 -17.200102 8 C s
43 -14.271195 2 C s 189 13.258500 7 C px
74 -10.296484 3 C py 131 10.018032 5 C px
159 8.327140 6 C s 73 -7.210386 3 C px
Vector 81 Occ=0.000000D+00 E= 2.621723D-01
MO Center= 7.9D-01, 6.1D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.512689 8 C s 275 -21.537988 10 C s
190 13.789528 7 C py 219 -13.141996 8 C py
247 -12.610478 9 C px 248 -11.824496 9 C py
188 11.213927 7 C s 246 -10.856366 9 C s
160 -10.431681 6 C px 72 -9.327248 3 C s
Vector 82 Occ=0.000000D+00 E= 2.648698D-01
MO Center= 1.2D+00, 1.1D-01, -8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.741884 7 C s 246 -30.686590 9 C s
219 -24.526689 8 C py 159 17.060026 6 C s
277 15.449029 10 C py 248 -14.847868 9 C py
189 14.688584 7 C px 218 14.108190 8 C px
247 -13.779128 9 C px 275 -11.767691 10 C s
Vector 83 Occ=0.000000D+00 E= 2.695587D-01
MO Center= 5.1D-02, 2.7D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.092750 7 C s 246 -37.033238 9 C s
43 24.045813 2 C s 217 -22.594960 8 C s
219 -22.486077 8 C py 189 17.374388 7 C px
130 -13.719781 5 C s 159 10.829385 6 C s
74 10.483930 3 C py 161 8.713816 6 C py
Vector 84 Occ=0.000000D+00 E= 2.744710D-01
MO Center= -9.7D-01, -6.4D-01, 4.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 42.745354 8 C s 72 -34.408387 3 C s
188 27.986500 7 C s 276 -23.835868 10 C px
73 -22.885957 3 C px 130 -20.870633 5 C s
161 -20.839950 6 C py 248 -20.525143 9 C py
246 19.642582 9 C s 131 -19.280901 5 C px
Vector 85 Occ=0.000000D+00 E= 2.797119D-01
MO Center= -3.5D-01, -4.0D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.646785 8 C s 130 13.924286 5 C s
43 -13.074760 2 C s 248 -11.924063 9 C py
275 -10.386603 10 C s 159 -7.940924 6 C s
218 -7.614137 8 C px 188 -7.430266 7 C s
354 -6.828135 17 H s 276 -5.401040 10 C px
Vector 86 Occ=0.000000D+00 E= 2.845692D-01
MO Center= 2.5D-01, 5.1D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.159835 5 C s 43 -22.940491 2 C s
246 -19.186886 9 C s 72 16.952809 3 C s
217 14.937847 8 C s 161 13.498923 6 C py
218 -10.507040 8 C px 219 -9.968027 8 C py
188 -8.732328 7 C s 189 8.721296 7 C px
Vector 87 Occ=0.000000D+00 E= 2.901574D-01
MO Center= 6.9D-01, 4.5D-02, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.668889 7 C s 43 -14.145303 2 C s
159 14.140324 6 C s 247 -14.092834 9 C px
73 -12.086687 3 C px 218 10.099574 8 C px
72 -9.985447 3 C s 276 -9.488512 10 C px
160 -8.461196 6 C px 354 8.280468 17 H s
Vector 88 Occ=0.000000D+00 E= 3.028694D-01
MO Center= -1.4D+00, -5.3D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -43.660008 8 C s 43 40.269575 2 C s
73 24.506478 3 C px 276 23.041744 10 C px
74 21.378372 3 C py 72 19.280997 3 C s
246 -18.389229 9 C s 131 17.824803 5 C px
275 14.303800 10 C s 160 13.835967 6 C px
Vector 89 Occ=0.000000D+00 E= 3.126247D-01
MO Center= -1.6D+00, -4.7D-01, -1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.386913 9 C s 43 -18.831035 2 C s
131 -15.308118 5 C px 72 -14.349304 3 C s
74 -10.718119 3 C py 276 -9.896823 10 C px
161 -9.326472 6 C py 190 9.360879 7 C py
217 9.356190 8 C s 73 -7.890367 3 C px
Vector 90 Occ=0.000000D+00 E= 3.129814D-01
MO Center= -1.6D+00, -9.5D-01, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.516694 2 C s 246 -21.925873 9 C s
72 13.467533 3 C s 131 13.163489 5 C px
73 9.021840 3 C px 276 8.926566 10 C px
159 -7.705510 6 C s 130 7.297478 5 C s
74 6.562748 3 C py 219 -6.507439 8 C py
Vector 91 Occ=0.000000D+00 E= 3.190012D-01
MO Center= 5.8D-01, 5.1D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.295557 5 C s 188 -24.071246 7 C s
43 -21.996330 2 C s 72 18.080597 3 C s
74 -16.040569 3 C py 132 13.999426 5 C py
190 13.742325 7 C py 248 11.500580 9 C py
218 -8.940858 8 C px 334 -7.959275 15 H s
Vector 92 Occ=0.000000D+00 E= 3.238011D-01
MO Center= -1.1D+00, -6.7D-02, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 15.923334 3 C py 131 14.325018 5 C px
188 -12.538452 7 C s 159 -11.509669 6 C s
130 9.415694 5 C s 72 8.297616 3 C s
246 -8.067491 9 C s 160 7.071110 6 C px
190 6.430573 7 C py 73 5.945371 3 C px
Vector 93 Occ=0.000000D+00 E= 3.333851D-01
MO Center= 1.0D+00, 6.2D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -24.510034 9 C py 188 23.215048 7 C s
246 -21.583506 9 C s 217 19.164807 8 C s
275 -17.569501 10 C s 219 -13.332433 8 C py
277 12.901199 10 C py 190 -11.975892 7 C py
160 -11.887588 6 C px 161 11.405400 6 C py
Vector 94 Occ=0.000000D+00 E= 3.395716D-01
MO Center= 6.8D-01, 6.4D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.657744 8 C s 159 -22.577974 6 C s
218 -19.999566 8 C px 72 -18.036720 3 C s
275 -17.793702 10 C s 276 -15.823559 10 C px
190 12.793800 7 C py 246 10.866481 9 C s
160 -10.448263 6 C px 189 -10.481627 7 C px
Vector 95 Occ=0.000000D+00 E= 3.519780D-01
MO Center= -6.5D-02, 1.2D-01, 9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.862387 2 C s 74 25.770133 3 C py
217 -23.490482 8 C s 130 -22.145795 5 C s
73 21.507101 3 C px 161 13.919034 6 C py
276 13.756013 10 C px 132 -13.054128 5 C py
190 -12.137373 7 C py 188 10.631544 7 C s
Vector 96 Occ=0.000000D+00 E= 3.658590D-01
MO Center= -1.2D+00, -6.0D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.962157 8 C s 72 -25.654955 3 C s
276 -18.705771 10 C px 43 -17.574564 2 C s
74 -16.711397 3 C py 73 -16.103403 3 C px
160 -15.841194 6 C px 275 -14.304249 10 C s
246 13.021382 9 C s 161 -12.606070 6 C py
Vector 97 Occ=0.000000D+00 E= 3.755338D-01
MO Center= -6.2D-02, -1.9D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.862163 8 C s 159 -10.690312 6 C s
190 7.771748 7 C py 275 -7.685104 10 C s
43 7.394040 2 C s 131 6.628811 5 C px
276 -6.400747 10 C px 160 -6.055948 6 C px
248 -5.673689 9 C py 72 -5.642435 3 C s
Vector 98 Occ=0.000000D+00 E= 4.017656D-01
MO Center= -5.6D-01, -1.9D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.825810 5 C s 246 -25.981310 9 C s
72 20.903585 3 C s 131 16.862791 5 C px
217 15.766198 8 C s 188 -13.681397 7 C s
14 12.279542 1 O s 159 -11.233291 6 C s
275 -8.959839 10 C s 161 8.819798 6 C py
Vector 99 Occ=0.000000D+00 E= 4.097704D-01
MO Center= 8.4D-02, -4.1D-01, -5.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.064116 2 C s 131 25.546743 5 C px
217 16.313606 8 C s 159 -15.693203 6 C s
246 -15.722585 9 C s 74 15.585899 3 C py
275 -10.069453 10 C s 14 -9.438477 1 O s
271 -8.968396 10 C s 248 -8.861631 9 C py
Vector 100 Occ=0.000000D+00 E= 4.120680D-01
MO Center= -1.3D+00, -1.2D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.279189 2 C s 130 -30.851855 5 C s
72 -22.400776 3 C s 188 14.681000 7 C s
246 12.094965 9 C s 161 -11.551190 6 C py
74 11.440807 3 C py 73 10.713591 3 C px
189 -7.779905 7 C px 160 -6.355263 6 C px
Vector 101 Occ=0.000000D+00 E= 4.345272D-01
MO Center= 1.3D+00, 5.3D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.683739 2 C s 188 7.620879 7 C s
246 -6.809715 9 C s 271 5.056906 10 C s
131 5.030873 5 C px 130 -4.750427 5 C s
184 -4.466455 7 C s 213 -3.284310 8 C s
45 3.190337 2 C py 218 3.089106 8 C px
Vector 102 Occ=0.000000D+00 E= 4.362302D-01
MO Center= 1.7D+00, 3.4D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.706716 8 C s 43 -11.772983 2 C s
276 -11.687080 10 C px 72 -11.288117 3 C s
74 -7.590766 3 C py 160 -7.504547 6 C px
275 -7.388155 10 C s 131 -7.301539 5 C px
73 -6.754943 3 C px 188 6.648251 7 C s
Vector 103 Occ=0.000000D+00 E= 4.406603D-01
MO Center= 1.1D+00, 4.3D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.717909 2 C s 217 -7.186923 8 C s
130 -5.127368 5 C s 74 4.277465 3 C py
126 3.563283 5 C s 276 3.423812 10 C px
248 3.098398 9 C py 271 3.091968 10 C s
275 2.970870 10 C s 73 2.900312 3 C px
Vector 104 Occ=0.000000D+00 E= 4.542078D-01
MO Center= 4.1D-01, 2.6D-01, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.647206 8 C s 131 9.284737 5 C px
246 -7.551856 9 C s 101 6.861681 4 O s
74 -6.515674 3 C py 132 6.139363 5 C py
275 -5.830870 10 C s 155 -5.342993 6 C s
73 -5.178661 3 C px 14 -5.029103 1 O s
Vector 105 Occ=0.000000D+00 E= 4.694386D-01
MO Center= -9.2D-01, -9.4D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.920499 2 C s 130 -9.780919 5 C s
217 -7.691966 8 C s 74 6.319023 3 C py
68 4.775542 3 C s 46 4.385487 2 C pz
45 4.144124 2 C py 72 -4.154192 3 C s
304 3.821336 12 H s 73 3.599845 3 C px
Vector 106 Occ=0.000000D+00 E= 4.740057D-01
MO Center= -3.4D-01, -2.6D-01, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.613881 9 C s 130 -11.011396 5 C s
43 10.096349 2 C s 72 -9.650963 3 C s
189 -6.671384 7 C px 161 -6.506306 6 C py
219 6.148776 8 C py 184 -5.428175 7 C s
14 -4.757300 1 O s 101 -4.182437 4 O s
Vector 107 Occ=0.000000D+00 E= 4.833478D-01
MO Center= 4.5D-01, 4.3D-01, 6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -28.796182 5 C s 43 26.234375 2 C s
72 -20.268133 3 C s 188 16.035382 7 C s
74 9.419955 3 C py 246 9.451997 9 C s
189 -8.675742 7 C px 160 -8.215591 6 C px
277 7.743966 10 C py 132 -6.412037 5 C py
Vector 108 Occ=0.000000D+00 E= 4.937279D-01
MO Center= 1.9D-01, -1.5D-01, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.607594 8 C s 43 -15.790153 2 C s
275 -14.679446 10 C s 131 -13.126609 5 C px
72 -10.865342 3 C s 74 -10.865812 3 C py
68 -9.679188 3 C s 248 -9.466170 9 C py
276 -9.513477 10 C px 271 9.180330 10 C s
Vector 109 Occ=0.000000D+00 E= 4.955897D-01
MO Center= 5.9D-01, -3.2D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.324718 8 C s 246 -9.920376 9 C s
130 6.072321 5 C s 275 -6.053222 10 C s
242 5.696967 9 C s 188 5.455862 7 C s
219 -4.714425 8 C py 248 -4.448940 9 C py
155 4.208429 6 C s 271 -4.178213 10 C s
Vector 110 Occ=0.000000D+00 E= 5.062567D-01
MO Center= 8.7D-01, -4.8D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.678350 9 C s 271 -6.960570 10 C s
213 -4.946499 8 C s 68 3.862635 3 C s
248 3.539548 9 C py 354 3.540593 17 H s
353 3.301618 17 H s 39 -3.283063 2 C s
243 -3.276733 9 C px 273 -3.232704 10 C py
Vector 111 Occ=0.000000D+00 E= 5.137402D-01
MO Center= 1.5D+00, 8.2D-01, -3.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.712478 7 C s 43 11.179930 2 C s
130 -11.099612 5 C s 217 -9.735916 8 C s
74 8.641334 3 C py 132 -7.216524 5 C py
246 -6.244069 9 C s 184 -6.150585 7 C s
155 5.614821 6 C s 213 5.470219 8 C s
Vector 112 Occ=0.000000D+00 E= 5.165851D-01
MO Center= 1.6D+00, 2.4D-01, -1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.533788 7 C s 43 9.541445 2 C s
130 -8.338908 5 C s 74 5.144727 3 C py
132 -4.344043 5 C py 248 -4.168176 9 C py
184 -3.832429 7 C s 213 3.787118 8 C s
155 3.764235 6 C s 72 -3.690384 3 C s
Vector 113 Occ=0.000000D+00 E= 5.188464D-01
MO Center= -5.3D-01, -4.4D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.889631 8 C s 188 -12.601868 7 C s
39 10.896885 2 C s 130 10.868222 5 C s
132 7.733690 5 C py 131 7.694935 5 C px
74 -6.228485 3 C py 73 -6.170464 3 C px
246 6.001580 9 C s 190 5.485819 7 C py
Vector 114 Occ=0.000000D+00 E= 5.282710D-01
MO Center= 7.4D-01, 3.1D-01, -3.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.750910 2 C s 39 4.646494 2 C s
188 3.776466 7 C s 131 3.147611 5 C px
130 -2.407067 5 C s 217 2.248231 8 C s
14 -2.222790 1 O s 160 -1.954218 6 C px
74 1.855839 3 C py 248 -1.700928 9 C py
Vector 115 Occ=0.000000D+00 E= 5.559500D-01
MO Center= -2.0D-01, -6.3D-01, -3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.996584 2 C s 246 -8.529772 9 C s
131 6.987378 5 C px 39 5.585122 2 C s
73 4.347368 3 C px 303 -3.951309 12 H s
74 3.579461 3 C py 68 3.309312 3 C s
188 3.258605 7 C s 45 2.881302 2 C py
Vector 116 Occ=0.000000D+00 E= 5.648844D-01
MO Center= 4.5D-01, -7.1D-03, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.725800 7 C s 43 5.340780 2 C s
72 -4.583242 3 C s 130 -4.204669 5 C s
217 4.130625 8 C s 155 -4.098838 6 C s
184 3.834765 7 C s 160 -3.699347 6 C px
68 3.483396 3 C s 304 3.236311 12 H s
Vector 117 Occ=0.000000D+00 E= 5.733379D-01
MO Center= -5.2D-01, -2.9D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.336554 3 C s 217 -11.803528 8 C s
130 11.154285 5 C s 43 -8.741500 2 C s
246 -7.264121 9 C s 188 -6.398371 7 C s
161 6.171296 6 C py 160 5.506773 6 C px
189 5.194167 7 C px 275 5.014952 10 C s
Vector 118 Occ=0.000000D+00 E= 5.861315D-01
MO Center= -6.9D-01, -2.4D-01, 9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.219438 2 C s 246 18.173360 9 C s
72 -16.914877 3 C s 217 15.442446 8 C s
159 -13.881178 6 C s 130 -13.746710 5 C s
189 -12.140962 7 C px 219 10.179610 8 C py
161 -9.560359 6 C py 74 7.759740 3 C py
Vector 119 Occ=0.000000D+00 E= 5.906175D-01
MO Center= 9.7D-01, 2.9D-01, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.908044 9 C s 72 -4.140618 3 C s
217 4.093850 8 C s 43 -3.966701 2 C s
131 -3.634856 5 C px 276 -3.326096 10 C px
73 -3.192679 3 C px 74 -2.657893 3 C py
184 2.666682 7 C s 155 -2.457663 6 C s
Vector 120 Occ=0.000000D+00 E= 6.061938D-01
MO Center= 8.0D-01, -3.3D-01, 5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.064495 8 C s 43 -16.198272 2 C s
275 -12.956445 10 C s 213 -12.726674 8 C s
242 11.686923 9 C s 39 -10.153355 2 C s
130 9.504052 5 C s 248 -9.496427 9 C py
276 -8.745827 10 C px 184 7.681658 7 C s
Vector 121 Occ=0.000000D+00 E= 6.068824D-01
MO Center= 6.4D-01, -1.1D-01, -6.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -9.504791 8 C s 43 9.060899 2 C s
72 8.742406 3 C s 246 -7.997272 9 C s
276 7.393788 10 C px 131 6.751437 5 C px
73 6.275988 3 C px 74 4.735151 3 C py
161 4.324249 6 C py 188 -4.265277 7 C s
Vector 122 Occ=0.000000D+00 E= 6.168235D-01
MO Center= 3.6D-02, -1.4D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -14.345450 3 C s 43 14.239539 2 C s
39 13.415457 2 C s 130 -12.127950 5 C s
217 -11.773038 8 C s 213 -8.174106 8 C s
248 7.854713 9 C py 73 6.840058 3 C px
74 6.676494 3 C py 275 6.529530 10 C s
Vector 123 Occ=0.000000D+00 E= 6.183374D-01
MO Center= -2.1D-01, -3.5D-01, -6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.075887 9 C s 217 16.492528 8 C s
72 -14.476930 3 C s 276 -11.993977 10 C px
189 -11.104061 7 C px 73 -9.539383 3 C px
161 -9.281797 6 C py 219 8.921133 8 C py
68 7.951445 3 C s 43 -6.021384 2 C s
Vector 124 Occ=0.000000D+00 E= 6.218661D-01
MO Center= 5.8D-01, -7.7D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.561857 2 C s 131 25.200359 5 C px
217 25.004049 8 C s 159 -24.719989 6 C s
246 -21.978848 9 C s 130 16.762562 5 C s
74 14.907737 3 C py 275 -14.224313 10 C s
73 13.088399 3 C px 188 -12.751701 7 C s
Vector 125 Occ=0.000000D+00 E= 6.295284D-01
MO Center= 1.3D+00, 1.1D-02, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.423458 8 C s 184 11.616233 7 C s
130 11.358508 5 C s 188 -11.318369 7 C s
159 -9.708843 6 C s 275 -8.479685 10 C s
271 7.368593 10 C s 131 5.827459 5 C px
213 -5.714394 8 C s 190 5.373741 7 C py
Vector 126 Occ=0.000000D+00 E= 6.315602D-01
MO Center= 1.0D+00, 5.1D-02, 4.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.441222 8 C s 159 -12.444487 6 C s
43 11.175123 2 C s 246 -11.039295 9 C s
275 -9.598618 10 C s 131 9.335377 5 C px
130 8.631131 5 C s 213 -8.403793 8 C s
271 7.460009 10 C s 184 6.992154 7 C s
Vector 127 Occ=0.000000D+00 E= 6.408534D-01
MO Center= 9.5D-01, 1.7D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.376856 7 C s 217 10.611852 8 C s
275 -8.484294 10 C s 247 -8.174393 9 C px
219 -8.058233 8 C py 246 -7.625247 9 C s
155 7.384528 6 C s 43 7.146167 2 C s
130 -7.008957 5 C s 72 -6.636686 3 C s
Vector 128 Occ=0.000000D+00 E= 6.428916D-01
MO Center= 9.9D-01, 3.7D-01, -8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.237230 7 C s 159 15.499444 6 C s
219 -13.552396 8 C py 130 -12.412939 5 C s
247 -12.264103 9 C px 43 -11.778988 2 C s
72 -11.256192 3 C s 277 10.807370 10 C py
73 -9.551330 3 C px 74 -8.855258 3 C py
Vector 129 Occ=0.000000D+00 E= 6.553114D-01
MO Center= 5.5D-01, 6.0D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.442897 2 C s 131 14.327519 5 C px
213 8.873340 8 C s 155 -8.441248 6 C s
68 -7.004861 3 C s 159 -6.388750 6 C s
184 5.973408 7 C s 74 5.751384 3 C py
126 5.694118 5 C s 246 -5.599788 9 C s
Vector 130 Occ=0.000000D+00 E= 6.662603D-01
MO Center= 1.0D+00, 1.7D-01, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.711218 2 C s 131 6.571897 5 C px
159 -4.281217 6 C s 130 -4.086729 5 C s
74 3.744022 3 C py 73 3.084334 3 C px
160 -3.095434 6 C px 184 3.010685 7 C s
246 -2.680870 9 C s 68 -2.628483 3 C s
Vector 131 Occ=0.000000D+00 E= 6.710205D-01
MO Center= 1.6D+00, 1.3D+00, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.024023 8 C s 130 46.732614 5 C s
188 -27.439163 7 C s 218 -22.900473 8 C px
275 -22.924008 10 C s 131 21.224598 5 C px
159 -21.282458 6 C s 43 -18.691166 2 C s
246 -17.543366 9 C s 72 15.726117 3 C s
Vector 132 Occ=0.000000D+00 E= 6.714785D-01
MO Center= 8.8D-01, 3.9D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.467848 6 C py 246 -5.447876 9 C s
130 4.625565 5 C s 72 4.537587 3 C s
131 3.507338 5 C px 68 3.026525 3 C s
126 -2.921445 5 C s 155 2.802639 6 C s
73 2.764659 3 C px 324 -2.499390 14 H s
Vector 133 Occ=0.000000D+00 E= 6.749142D-01
MO Center= 1.4D+00, 2.1D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 20.474771 9 C s 217 -18.297535 8 C s
248 16.532625 9 C py 275 14.317928 10 C s
242 -11.716195 9 C s 131 -11.505800 5 C px
184 9.927440 7 C s 219 9.593678 8 C py
130 -9.299623 5 C s 188 -8.254769 7 C s
Vector 134 Occ=0.000000D+00 E= 6.782543D-01
MO Center= 5.4D-01, 7.2D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -20.153202 9 C s 188 19.435081 7 C s
43 19.048886 2 C s 190 -17.609660 7 C py
161 16.730610 6 C py 217 -14.110034 8 C s
277 13.379406 10 C py 132 -12.628042 5 C py
74 11.946573 3 C py 248 -10.709995 9 C py
Vector 135 Occ=0.000000D+00 E= 6.956595D-01
MO Center= 6.4D-02, -3.2D-01, 1.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.711223 2 C s 130 -11.743086 5 C s
73 8.117468 3 C px 217 -7.414940 8 C s
74 6.714102 3 C py 276 5.456225 10 C px
45 4.122799 2 C py 188 3.999628 7 C s
44 3.842468 2 C px 242 -3.791925 9 C s
Vector 136 Occ=0.000000D+00 E= 7.062714D-01
MO Center= 2.0D-01, 1.7D-01, 4.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.528472 2 C s 74 11.291346 3 C py
159 -8.038801 6 C s 271 -8.024193 10 C s
131 7.613819 5 C px 155 7.559323 6 C s
73 7.027635 3 C px 130 -5.801921 5 C s
126 -4.973157 5 C s 132 -4.925674 5 C py
Vector 137 Occ=0.000000D+00 E= 7.149170D-01
MO Center= 7.9D-01, 2.4D-01, 1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.098809 9 C s 43 -11.673391 2 C s
131 -11.637492 5 C px 126 9.393084 5 C s
39 -8.589615 2 C s 242 -7.372247 9 C s
74 -6.811973 3 C py 248 6.027519 9 C py
72 -5.822529 3 C s 188 -5.362363 7 C s
Vector 138 Occ=0.000000D+00 E= 7.285156D-01
MO Center= -3.8D-02, -7.0D-02, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.673028 3 C s 126 -14.428140 5 C s
39 -9.661724 2 C s 271 9.401954 10 C s
188 -7.790993 7 C s 184 7.393744 7 C s
130 7.234045 5 C s 14 6.545837 1 O s
217 6.060084 8 C s 155 -5.327355 6 C s
Vector 139 Occ=0.000000D+00 E= 7.422213D-01
MO Center= 4.9D-01, 1.9D-01, -2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.873178 2 C s 131 5.580898 5 C px
68 -5.200709 3 C s 246 -5.147496 9 C s
217 -4.802002 8 C s 74 4.614273 3 C py
213 3.189481 8 C s 73 3.004502 3 C px
276 2.401372 10 C px 72 2.283322 3 C s
Vector 140 Occ=0.000000D+00 E= 7.660314D-01
MO Center= 2.6D-01, 1.8D-01, 8.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.461908 2 C s 246 -8.408022 9 C s
131 6.459600 5 C px 72 5.883001 3 C s
155 5.730199 6 C s 73 5.688380 3 C px
74 5.507802 3 C py 213 5.019560 8 C s
126 -4.942650 5 C s 276 4.928668 10 C px
Vector 141 Occ=0.000000D+00 E= 7.711668D-01
MO Center= 1.6D+00, 5.0D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.939483 10 C s 184 -13.608045 7 C s
155 13.157478 6 C s 242 -12.527288 9 C s
126 -11.863813 5 C s 213 10.965048 8 C s
217 6.968692 8 C s 218 -6.441399 8 C px
190 5.868670 7 C py 275 -5.369888 10 C s
Vector 142 Occ=0.000000D+00 E= 7.795902D-01
MO Center= 1.4D+00, 1.4D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.546049 9 C s 188 -13.771772 7 C s
39 8.377401 2 C s 215 -8.062044 8 C py
219 7.849904 8 C py 185 7.110798 7 C px
190 6.441243 7 C py 242 -5.828127 9 C s
43 -5.648097 2 C s 189 -5.404263 7 C px
Vector 143 Occ=0.000000D+00 E= 7.916208D-01
MO Center= 3.1D-01, 1.3D-01, 6.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.895622 3 C s 217 -11.623219 8 C s
39 -10.237700 2 C s 130 9.118578 5 C s
188 -8.147719 7 C s 276 6.401563 10 C px
161 6.228601 6 C py 275 5.643544 10 C s
127 -5.286477 5 C px 160 5.259125 6 C px
Vector 144 Occ=0.000000D+00 E= 7.988581D-01
MO Center= -1.5D-01, 1.8D-02, 6.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.498147 2 C s 130 -5.023123 5 C s
271 -4.033210 10 C s 74 3.957467 3 C py
69 3.512363 3 C px 159 -3.359622 6 C s
185 3.320708 7 C px 72 -3.179789 3 C s
157 2.820586 6 C py 246 2.748026 9 C s
Vector 145 Occ=0.000000D+00 E= 8.133758D-01
MO Center= -3.3D-01, -1.1D-01, -9.2D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.235664 2 C s 217 6.318989 8 C s
43 -6.213833 2 C s 188 5.595920 7 C s
70 5.055064 3 C py 74 -4.980998 3 C py
271 4.668914 10 C s 73 -4.568116 3 C px
276 -4.450577 10 C px 72 -4.404251 3 C s
Vector 146 Occ=0.000000D+00 E= 8.528772D-01
MO Center= -8.6D-02, -3.8D-01, -2.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.345628 5 C py 272 -9.007601 10 C px
43 8.469791 2 C s 130 -6.649259 5 C s
155 -6.630350 6 C s 39 6.486764 2 C s
156 5.224020 6 C px 242 5.237911 9 C s
217 -5.183176 8 C s 14 -4.956751 1 O s
Vector 147 Occ=0.000000D+00 E= 8.636936D-01
MO Center= 6.3D-01, -1.1D-01, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.203973 8 C s 126 18.829676 5 C s
39 18.412765 2 C s 68 -14.930224 3 C s
43 -9.552434 2 C s 73 -8.396939 3 C px
276 -8.315056 10 C px 74 -8.060895 3 C py
160 -6.269037 6 C px 275 -6.295783 10 C s
Vector 148 Occ=0.000000D+00 E= 9.193768D-01
MO Center= 9.5D-02, -3.5D-01, 1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.371733 6 C s 271 7.279006 10 C s
128 7.021791 5 C py 157 3.793386 6 C py
101 3.407345 4 O s 186 -3.311276 7 C py
126 -3.260393 5 C s 69 3.185691 3 C px
70 -3.136180 3 C py 273 2.844719 10 C py
Vector 149 Occ=0.000000D+00 E= 9.347812D-01
MO Center= 1.4D+00, 5.1D-01, -9.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.192952 10 C s 155 -7.884169 6 C s
273 6.462164 10 C py 157 6.380320 6 C py
186 -6.135471 7 C py 128 5.639044 5 C py
244 -5.194515 9 C py 242 -5.142029 9 C s
184 3.832391 7 C s 246 -3.595930 9 C s
Vector 150 Occ=0.000000D+00 E= 9.413255D-01
MO Center= 2.4D-01, 3.7D-02, 6.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.848813 5 C py 271 8.446487 10 C s
155 -7.922566 6 C s 70 -5.415734 3 C py
101 4.135239 4 O s 131 3.630853 5 C px
127 -3.476015 5 C px 130 3.425031 5 C s
188 -3.236156 7 C s 246 -3.090565 9 C s
Vector 151 Occ=0.000000D+00 E= 9.467936D-01
MO Center= 1.7D-02, -4.4D-01, -6.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.821788 5 C py 155 -8.739826 6 C s
217 -7.436661 8 C s 271 7.073008 10 C s
126 -4.916968 5 C s 70 -4.577098 3 C py
69 4.507253 3 C px 184 4.364292 7 C s
39 -3.730035 2 C s 213 -3.701901 8 C s
Vector 152 Occ=0.000000D+00 E= 9.554639D-01
MO Center= -5.9D-02, -6.4D-02, 7.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.325896 5 C s 246 -11.591172 9 C s
131 10.374716 5 C px 72 10.198932 3 C s
188 -7.643577 7 C s 68 -7.277512 3 C s
127 -6.903534 5 C px 242 -5.316445 9 C s
271 5.277658 10 C s 132 4.685477 5 C py
Vector 153 Occ=0.000000D+00 E= 9.835744D-01
MO Center= -2.4D-01, -6.2D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.474570 7 C s 276 -6.847068 10 C px
271 -6.718820 10 C s 128 -6.027421 5 C py
132 -6.042067 5 C py 248 -5.662769 9 C py
72 -5.557446 3 C s 217 5.403314 8 C s
272 5.030965 10 C px 277 4.976075 10 C py
Vector 154 Occ=0.000000D+00 E= 9.871576D-01
MO Center= 1.6D-01, 9.2D-02, 7.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.983930 9 C s 271 -8.732486 10 C s
213 -8.599471 8 C s 39 7.931826 2 C s
43 7.034273 2 C s 214 6.113046 8 C px
126 -5.744399 5 C s 246 -5.386112 9 C s
69 5.156958 3 C px 131 4.753281 5 C px
Vector 155 Occ=0.000000D+00 E= 1.004166D+00
MO Center= -6.5D-02, -2.6D-01, -2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.970542 8 C s 246 -5.801429 9 C s
72 5.547565 3 C s 161 4.112342 6 C py
190 -3.354592 7 C py 276 2.785991 10 C px
160 2.574681 6 C px 130 2.460292 5 C s
189 2.313032 7 C px 126 -2.298977 5 C s
Vector 156 Occ=0.000000D+00 E= 1.011439D+00
MO Center= 1.2D+00, 2.9D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.142734 9 C s 68 -3.099234 3 C s
39 3.067267 2 C s 213 -2.738157 8 C s
131 2.313403 5 C px 43 2.112752 2 C s
214 1.996590 8 C px 271 -1.888686 10 C s
14 -1.835492 1 O s 132 1.817010 5 C py
Vector 157 Occ=0.000000D+00 E= 1.037326D+00
MO Center= -1.5D-01, 3.3D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.192887 5 C py 43 -5.969524 2 C s
155 -5.706335 6 C s 39 -5.525288 2 C s
127 -5.521676 5 C px 70 -5.464731 3 C py
72 -5.456620 3 C s 217 5.022035 8 C s
73 -4.958689 3 C px 126 4.731953 5 C s
Vector 158 Occ=0.000000D+00 E= 1.041836D+00
MO Center= -2.5D-01, 2.4D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.225707 2 C s 43 8.225899 2 C s
128 -8.156349 5 C py 70 6.791585 3 C py
271 -6.525805 10 C s 127 5.935084 5 C px
155 5.886906 6 C s 246 -5.882593 9 C s
72 5.692238 3 C s 131 4.895486 5 C px
Vector 159 Occ=0.000000D+00 E= 1.047915D+00
MO Center= 9.9D-01, -3.0D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.754365 2 C s 271 -6.530696 10 C s
43 6.427533 2 C s 130 -5.088001 5 C s
213 -4.547485 8 C s 242 4.183657 9 C s
188 3.507817 7 C s 184 2.991094 7 C s
72 -2.894582 3 C s 127 2.884899 5 C px
Vector 160 Occ=0.000000D+00 E= 1.066722D+00
MO Center= -5.0D-01, -2.1D-02, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.021696 5 C s 155 -10.875657 6 C s
68 -8.138857 3 C s 72 -7.507828 3 C s
130 -6.789735 5 C s 213 -6.258000 8 C s
43 6.167524 2 C s 101 5.263105 4 O s
128 5.085540 5 C py 246 5.004349 9 C s
Vector 161 Occ=0.000000D+00 E= 1.076105D+00
MO Center= -5.5D-01, -1.2D-01, 9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.552048 5 C s 72 16.986362 3 C s
246 -12.444401 9 C s 242 -11.966657 9 C s
188 -10.987427 7 C s 184 -8.293291 7 C s
68 -7.198465 3 C s 161 7.191175 6 C py
131 7.104629 5 C px 43 -6.824219 2 C s
Vector 162 Occ=0.000000D+00 E= 1.082742D+00
MO Center= 5.0D-01, -1.1D-01, 3.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.393790 2 C s 126 7.805748 5 C s
39 6.212535 2 C s 271 -5.838607 10 C s
130 -4.683172 5 C s 72 -4.620368 3 C s
213 -4.608662 8 C s 155 -4.545224 6 C s
217 3.560553 8 C s 159 -3.061680 6 C s
Vector 163 Occ=0.000000D+00 E= 1.098537D+00
MO Center= 5.8D-01, -2.6D-01, -8.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.166251 6 C s 68 -6.149924 3 C s
127 -5.639425 5 C px 69 -5.534156 3 C px
128 -5.155965 5 C py 43 -5.044146 2 C s
126 4.900307 5 C s 271 -4.591970 10 C s
184 -4.335286 7 C s 242 4.012070 9 C s
Vector 164 Occ=0.000000D+00 E= 1.103932D+00
MO Center= -3.8D-02, 3.6D-02, 5.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.341259 2 C s 126 -8.407179 5 C s
131 7.173975 5 C px 68 7.038834 3 C s
127 6.997678 5 C px 39 5.915532 2 C s
69 5.786437 3 C px 74 4.435862 3 C py
14 -4.311317 1 O s 246 -3.631862 9 C s
Vector 165 Occ=0.000000D+00 E= 1.119227D+00
MO Center= -2.5D-02, -2.8D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.244883 10 C s 127 -9.973373 5 C px
131 -9.377498 5 C px 68 -7.864656 3 C s
246 7.779305 9 C s 43 -7.462758 2 C s
130 -7.495730 5 C s 72 -6.845402 3 C s
69 -5.697091 3 C px 273 5.710722 10 C py
Vector 166 Occ=0.000000D+00 E= 1.121027D+00
MO Center= -7.0D-01, 2.6D-01, 3.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.197885 10 C s 127 -14.159025 5 C px
155 13.013783 6 C s 213 11.645518 8 C s
242 -11.453119 9 C s 126 -10.473670 5 C s
68 -10.230126 3 C s 43 -9.660074 2 C s
184 -9.133322 7 C s 217 -8.870851 8 C s
Vector 167 Occ=0.000000D+00 E= 1.127707D+00
MO Center= -8.9D-01, 4.8D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.623208 6 C s 184 -13.713340 7 C s
242 -13.737549 9 C s 213 13.361278 8 C s
43 -11.953518 2 C s 271 11.225045 10 C s
127 -10.075012 5 C px 68 -9.797627 3 C s
246 9.038170 9 C s 74 -8.127655 3 C py
Vector 168 Occ=0.000000D+00 E= 1.140099D+00
MO Center= -5.9D-02, -7.2D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 26.594403 5 C s 242 25.628822 9 C s
184 22.316476 7 C s 155 -21.428773 6 C s
213 -21.315205 8 C s 271 -18.159230 10 C s
186 -10.134628 7 C py 214 10.049279 8 C px
217 -9.999266 8 C s 243 -8.474746 9 C px
Vector 169 Occ=0.000000D+00 E= 1.146874D+00
MO Center= -5.3D-01, 4.9D-02, 2.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -9.097748 9 C s 213 8.820907 8 C s
155 6.849385 6 C s 184 -6.521341 7 C s
68 -4.603850 3 C s 214 -4.616801 8 C px
271 3.981930 10 C s 156 3.628995 6 C px
127 -3.449973 5 C px 186 2.947449 7 C py
Vector 170 Occ=0.000000D+00 E= 1.155239D+00
MO Center= -1.1D+00, -5.6D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.615868 2 C s 184 -20.600379 7 C s
155 19.207681 6 C s 213 17.987950 8 C s
271 17.719435 10 C s 242 -16.355358 9 C s
130 -15.388570 5 C s 126 -14.758668 5 C s
188 9.626637 7 C s 74 9.062798 3 C py
Vector 171 Occ=0.000000D+00 E= 1.162658D+00
MO Center= -9.5D-01, -2.1D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.840262 3 C s 39 -8.821000 2 C s
217 -7.763141 8 C s 271 6.680556 10 C s
246 -5.531317 9 C s 126 -4.703908 5 C s
188 4.541913 7 C s 276 4.100189 10 C px
242 -3.761164 9 C s 97 -3.632451 4 O s
Vector 172 Occ=0.000000D+00 E= 1.175489D+00
MO Center= 4.0D-01, -3.9D-01, 2.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.308774 10 C s 126 15.379671 5 C s
184 14.995183 7 C s 217 -12.318406 8 C s
213 -11.873763 8 C s 275 6.780295 10 C s
273 -6.465425 10 C py 186 -6.253612 7 C py
43 5.796645 2 C s 39 -5.571808 2 C s
Vector 173 Occ=0.000000D+00 E= 1.175873D+00
MO Center= -1.4D-01, -5.8D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.478206 5 C s 155 -15.462926 6 C s
271 -13.017909 10 C s 242 11.667613 9 C s
127 10.671929 5 C px 213 -9.936279 8 C s
184 9.726751 7 C s 39 -7.545529 2 C s
273 -7.304677 10 C py 217 7.003302 8 C s
Vector 174 Occ=0.000000D+00 E= 1.200834D+00
MO Center= 2.0D-01, 2.6D-01, -3.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.586236 7 C s 271 -17.425449 10 C s
127 13.210973 5 C px 155 -13.239420 6 C s
242 12.652891 9 C s 130 12.497766 5 C s
68 12.215895 3 C s 188 -10.724207 7 C s
156 -9.291303 6 C px 72 7.801895 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219716D+00
MO Center= -2.7D-01, 1.2D-01, 6.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.164018 6 C s 43 9.815740 2 C s
130 -9.095024 5 C s 246 8.495197 9 C s
242 -8.033924 9 C s 39 7.693386 2 C s
213 7.330034 8 C s 74 6.390879 3 C py
219 6.106378 8 C py 127 -5.925231 5 C px
Vector 176 Occ=0.000000D+00 E= 1.223062D+00
MO Center= 2.6D-01, 8.7D-02, 5.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.810867 8 C s 126 -14.620675 5 C s
184 -12.112897 7 C s 242 -10.726995 9 C s
43 8.976291 2 C s 214 -7.564547 8 C px
217 6.999682 8 C s 271 6.967958 10 C s
131 5.805623 5 C px 186 5.612455 7 C py
Vector 177 Occ=0.000000D+00 E= 1.227112D+00
MO Center= -7.0D-01, -5.7D-01, -3.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.049420 5 C s 213 -5.719769 8 C s
43 5.587379 2 C s 155 5.561554 6 C s
68 -4.853896 3 C s 130 -4.477361 5 C s
217 -4.438204 8 C s 242 -4.295983 9 C s
246 4.146616 9 C s 219 3.468951 8 C py
Vector 178 Occ=0.000000D+00 E= 1.243353D+00
MO Center= -8.1D-03, -4.3D-01, 1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.514621 8 C s 213 -9.157052 8 C s
126 7.884968 5 C s 43 6.625368 2 C s
72 -5.652770 3 C s 157 5.067953 6 C py
159 -4.874272 6 C s 275 -4.667293 10 C s
272 4.593392 10 C px 185 4.115972 7 C px
Vector 179 Occ=0.000000D+00 E= 1.256637D+00
MO Center= 2.4D-01, 2.5D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.427174 2 C s 184 -6.864088 7 C s
246 -6.222205 9 C s 217 4.458626 8 C s
219 -4.220236 8 C py 74 -4.142376 3 C py
188 3.912134 7 C s 271 3.698104 10 C s
247 -3.652956 9 C px 215 3.525036 8 C py
Vector 180 Occ=0.000000D+00 E= 1.267764D+00
MO Center= -3.8D-01, -1.7D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.974027 3 C s 217 12.152000 8 C s
242 -8.565422 9 C s 43 7.789561 2 C s
72 -6.262318 3 C s 131 6.053962 5 C px
246 5.807894 9 C s 159 -5.550274 6 C s
189 -5.391160 7 C px 188 -4.735242 7 C s
Vector 181 Occ=0.000000D+00 E= 1.287081D+00
MO Center= 7.6D-01, 2.0D-01, 1.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.045612 2 C s 184 -6.878245 7 C s
126 6.748817 5 C s 155 6.066832 6 C s
271 -5.511931 10 C s 272 5.244736 10 C px
74 4.974257 3 C py 246 -4.843222 9 C s
188 4.205697 7 C s 128 -4.160961 5 C py
Vector 182 Occ=0.000000D+00 E= 1.290607D+00
MO Center= 3.3D-01, 8.7D-02, -2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.926819 5 C s 271 -13.841117 10 C s
217 -12.018047 8 C s 242 8.349227 9 C s
273 -5.768758 10 C py 275 5.163059 10 C s
128 -4.724438 5 C py 68 4.490892 3 C s
69 -4.420092 3 C px 188 4.349354 7 C s
Vector 183 Occ=0.000000D+00 E= 1.305068D+00
MO Center= 3.5D-01, 1.6D-01, -6.6D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.846845 5 C s 68 10.971189 3 C s
155 -10.558466 6 C s 271 -10.349127 10 C s
43 -8.701042 2 C s 159 8.364967 6 C s
217 -8.380862 8 C s 213 6.166985 8 C s
127 5.269883 5 C px 97 -5.219704 4 O s
Vector 184 Occ=0.000000D+00 E= 1.314207D+00
MO Center= 1.1D+00, 2.0D-02, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.738905 2 C s 97 -6.250455 4 O s
43 5.327059 2 C s 68 -5.153193 3 C s
217 4.983752 8 C s 70 4.588607 3 C py
128 -4.252226 5 C py 242 -4.014025 9 C s
271 3.852752 10 C s 69 -3.655066 3 C px
Vector 185 Occ=0.000000D+00 E= 1.332672D+00
MO Center= 6.2D-01, 4.2D-01, 1.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.864725 10 C s 188 5.383133 7 C s
215 5.113155 8 C py 155 -5.036336 6 C s
185 -4.141309 7 C px 213 -3.952409 8 C s
244 3.626070 9 C py 131 -3.598288 5 C px
242 3.406266 9 C s 217 -3.385660 8 C s
Vector 186 Occ=0.000000D+00 E= 1.335482D+00
MO Center= 1.7D+00, 1.3D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.207214 5 C s 242 9.976868 9 C s
246 -9.178738 9 C s 72 8.400534 3 C s
131 8.242447 5 C px 271 -7.368955 10 C s
189 4.344625 7 C px 155 -3.866483 6 C s
277 -3.786152 10 C py 185 -3.512299 7 C px
Vector 187 Occ=0.000000D+00 E= 1.340541D+00
MO Center= 1.2D-01, 4.6D-02, 3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.237848 2 C s 246 -11.947479 9 C s
73 8.110904 3 C px 242 7.941972 9 C s
271 7.777591 10 C s 184 -7.290776 7 C s
74 6.895998 3 C py 68 -6.723052 3 C s
215 6.364525 8 C py 188 5.911701 7 C s
Vector 188 Occ=0.000000D+00 E= 1.347130D+00
MO Center= 8.4D-01, 2.5D-01, -6.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.338227 6 C s 43 -11.799558 2 C s
242 11.793332 9 C s 217 10.410806 8 C s
184 -8.864520 7 C s 213 -8.593274 8 C s
271 -8.508171 10 C s 131 -8.243280 5 C px
72 -8.066264 3 C s 276 -7.438266 10 C px
Vector 189 Occ=0.000000D+00 E= 1.363741D+00
MO Center= 8.0D-01, 1.9D-01, 8.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.023165 7 C s 242 -9.895371 9 C s
155 -8.306803 6 C s 272 8.127438 10 C px
185 -7.798131 7 C px 243 7.238507 9 C px
43 -6.959488 2 C s 156 -6.668629 6 C px
271 6.551896 10 C s 215 5.938387 8 C py
Vector 190 Occ=0.000000D+00 E= 1.375428D+00
MO Center= 1.1D+00, 2.7D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.741528 7 C s 272 5.379377 10 C px
215 5.001731 8 C py 219 -4.952746 8 C py
246 -4.946425 9 C s 243 4.699978 9 C px
185 -4.596459 7 C px 43 -4.317395 2 C s
159 3.809168 6 C s 244 3.626191 9 C py
Vector 191 Occ=0.000000D+00 E= 1.378316D+00
MO Center= 1.0D+00, 3.4D-01, -5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.721428 5 C s 242 -7.417343 9 C s
217 -6.590489 8 C s 213 5.904222 8 C s
184 -5.758401 7 C s 246 4.141683 9 C s
214 -4.046496 8 C px 271 3.885291 10 C s
275 3.637425 10 C s 69 -3.043998 3 C px
Vector 192 Occ=0.000000D+00 E= 1.386063D+00
MO Center= 8.2D-01, 5.4D-02, -6.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.092187 7 C s 155 -5.328611 6 C s
217 4.583587 8 C s 242 3.561232 9 C s
214 3.106257 8 C px 213 -2.953713 8 C s
186 -2.822741 7 C py 97 -2.562437 4 O s
248 -2.291070 9 C py 189 -2.270818 7 C px
Vector 193 Occ=0.000000D+00 E= 1.398959D+00
MO Center= 5.9D-01, 3.9D-01, -3.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.765821 5 C s 68 -8.046588 3 C s
213 -7.421089 8 C s 155 -6.423245 6 C s
271 6.255038 10 C s 188 -5.925933 7 C s
157 5.466393 6 C py 242 -4.888567 9 C s
218 -4.212663 8 C px 247 4.029392 9 C px
Vector 194 Occ=0.000000D+00 E= 1.400888D+00
MO Center= 1.5D-01, -4.7D-02, 7.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.595224 7 C s 246 8.183483 9 C s
97 -7.710780 4 O s 70 6.560943 3 C py
219 6.438596 8 C py 213 -6.377171 8 C s
69 -5.913759 3 C px 188 -5.909747 7 C s
189 -5.290545 7 C px 101 -4.285424 4 O s
Vector 195 Occ=0.000000D+00 E= 1.417558D+00
MO Center= 6.2D-01, -3.1D-01, -6.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.590508 10 C s 213 9.789874 8 C s
155 -9.212777 6 C s 43 -8.440128 2 C s
243 6.079859 9 C px 246 5.511951 9 C s
184 -5.362323 7 C s 242 -5.157725 9 C s
39 -4.460934 2 C s 131 -4.479431 5 C px
Vector 196 Occ=0.000000D+00 E= 1.420776D+00
MO Center= 1.1D+00, 3.4D-01, -5.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.864418 8 C s 184 -18.225316 7 C s
242 -18.169502 9 C s 155 13.288785 6 C s
271 9.057877 10 C s 130 -8.408814 5 C s
68 -7.846790 3 C s 244 -7.857849 9 C py
156 7.808932 6 C px 126 -6.558353 5 C s
Vector 197 Occ=0.000000D+00 E= 1.435445D+00
MO Center= -6.4D-02, 2.1D-02, 2.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 20.029074 5 C py 155 -13.683669 6 C s
157 12.762363 6 C py 272 -11.342027 10 C px
184 8.193445 7 C s 215 -7.964928 8 C py
185 7.897666 7 C px 213 -6.582713 8 C s
243 -6.564262 9 C px 156 6.487182 6 C px
Vector 198 Occ=0.000000D+00 E= 1.449276D+00
MO Center= -1.3D+00, -1.3D+00, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.145969 2 C s 155 6.019692 6 C s
217 -5.224091 8 C s 73 5.020570 3 C px
130 -4.941381 5 C s 97 -4.752943 4 O s
74 4.606768 3 C py 70 3.863365 3 C py
271 -3.874542 10 C s 39 3.730254 2 C s
Vector 199 Occ=0.000000D+00 E= 1.482895D+00
MO Center= 5.3D-01, -1.5D-01, -3.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.676532 5 C s 271 -16.780938 10 C s
155 -14.184053 6 C s 184 10.682803 7 C s
242 10.713265 9 C s 68 -10.462180 3 C s
217 -8.673083 8 C s 273 -6.541829 10 C py
275 5.756251 10 C s 130 -5.185352 5 C s
Vector 200 Occ=0.000000D+00 E= 1.496258D+00
MO Center= -5.4D-02, -9.9D-02, 3.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.916786 10 C s 130 12.337377 5 C s
217 11.817056 8 C s 242 -9.566590 9 C s
155 9.477672 6 C s 213 9.437048 8 C s
188 -9.216921 7 C s 126 -9.127735 5 C s
131 8.070624 5 C px 68 7.077476 3 C s
Vector 201 Occ=0.000000D+00 E= 1.505460D+00
MO Center= -1.1D+00, -1.0D+00, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.607092 5 C s 271 -14.289992 10 C s
39 13.781934 2 C s 43 11.279461 2 C s
155 -11.056888 6 C s 68 -9.827733 3 C s
184 9.475005 7 C s 242 8.787727 9 C s
217 7.066900 8 C s 188 6.381377 7 C s
Vector 202 Occ=0.000000D+00 E= 1.518070D+00
MO Center= -5.8D-01, -4.8D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.983358 6 C s 43 -7.494559 2 C s
188 7.103074 7 C s 184 -6.454631 7 C s
10 -6.350575 1 O s 39 -6.288832 2 C s
248 -5.811016 9 C py 246 -5.340219 9 C s
40 -5.165302 2 C px 219 -4.758786 8 C py
Vector 203 Occ=0.000000D+00 E= 1.535806D+00
MO Center= 2.0D+00, 5.9D-01, -1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.536183 8 C s 130 25.645581 5 C s
159 -15.886844 6 C s 188 -15.549764 7 C s
275 -15.331699 10 C s 218 -12.599755 8 C px
213 -12.351289 8 C s 131 12.207010 5 C px
184 10.303248 7 C s 246 -9.945694 9 C s
Vector 204 Occ=0.000000D+00 E= 1.542174D+00
MO Center= 1.2D-01, -6.6D-01, 1.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.568361 9 C s 271 -13.419574 10 C s
213 -13.178173 8 C s 155 -12.626726 6 C s
126 10.531588 5 C s 184 9.746587 7 C s
128 7.355207 5 C py 217 6.276871 8 C s
39 6.156254 2 C s 97 5.551867 4 O s
Vector 205 Occ=0.000000D+00 E= 1.559093D+00
MO Center= 7.8D-01, 5.2D-01, 9.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.062260 2 C s 246 -14.782098 9 C s
155 13.332213 6 C s 131 10.873323 5 C px
184 -10.015664 7 C s 74 8.269318 3 C py
161 8.193056 6 C py 126 -6.999360 5 C s
73 6.468885 3 C px 190 -6.283946 7 C py
Vector 206 Occ=0.000000D+00 E= 1.571027D+00
MO Center= 8.3D-01, 5.4D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.145336 6 C s 188 10.320835 7 C s
271 -10.257322 10 C s 246 -9.158465 9 C s
128 -8.754335 5 C py 184 -8.676880 7 C s
190 -8.208428 7 C py 43 6.717376 2 C s
132 -6.378022 5 C py 217 -6.357162 8 C s
Vector 207 Occ=0.000000D+00 E= 1.594744D+00
MO Center= -2.1D-01, -8.5D-03, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.456327 10 C s 43 9.849696 2 C s
128 9.700313 5 C py 126 -7.503224 5 C s
131 6.126991 5 C px 188 -5.469403 7 C s
159 -5.442165 6 C s 272 -4.868872 10 C px
97 4.459005 4 O s 73 4.337195 3 C px
Vector 208 Occ=0.000000D+00 E= 1.609879D+00
MO Center= 6.4D-01, -6.2D-03, 5.7D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.385316 2 C s 126 -7.114756 5 C s
271 6.058972 10 C s 73 4.641969 3 C px
131 3.900592 5 C px 74 3.856081 3 C py
68 3.468709 3 C s 276 3.288607 10 C px
246 -3.054898 9 C s 217 -2.957628 8 C s
Vector 209 Occ=0.000000D+00 E= 1.631720D+00
MO Center= -1.5D+00, -7.3D-01, 1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.756112 2 C s 126 12.458172 5 C s
68 -11.987766 3 C s 217 10.480227 8 C s
43 -8.161809 2 C s 130 7.921959 5 C s
35 -7.687474 2 C s 155 -7.007631 6 C s
58 -5.642129 2 C dzz 97 -5.090930 4 O s
Vector 210 Occ=0.000000D+00 E= 1.682809D+00
MO Center= -6.1D-01, -6.9D-02, 9.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.764517 2 C s 126 -10.108898 5 C s
43 6.125921 2 C s 69 5.449750 3 C px
155 5.321400 6 C s 188 -4.634870 7 C s
184 -4.468310 7 C s 159 -4.240182 6 C s
131 3.960637 5 C px 277 -3.738624 10 C py
Vector 211 Occ=0.000000D+00 E= 1.698726D+00
MO Center= 1.0D+00, 3.1D-01, -8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.652735 5 C s 43 -10.130788 2 C s
130 8.870515 5 C s 68 -6.501719 3 C s
213 -6.279762 8 C s 271 -5.827309 10 C s
242 5.434782 9 C s 184 5.191879 7 C s
188 -5.096992 7 C s 69 -4.994790 3 C px
Vector 212 Occ=0.000000D+00 E= 1.739954D+00
MO Center= 1.2D+00, 3.3D-01, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.226285 2 C s 188 -3.860413 7 C s
242 3.463761 9 C s 246 3.468977 9 C s
219 3.417535 8 C py 247 3.050803 9 C px
273 -2.977478 10 C py 155 -2.908283 6 C s
352 -2.774770 17 H s 362 -2.761523 18 H s
Vector 213 Occ=0.000000D+00 E= 1.775798D+00
MO Center= 7.6D-02, -3.8D-01, 3.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.573729 2 C s 271 -9.463043 10 C s
127 5.882214 5 C px 242 5.024773 9 C s
126 4.765081 5 C s 70 4.397515 3 C py
128 -4.245607 5 C py 273 -3.896271 10 C py
35 -3.216770 2 C s 53 -2.945682 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.806614D+00
MO Center= -1.8D+00, -2.2D-01, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.687386 10 C s 126 -2.921208 5 C s
242 -2.679624 9 C s 39 -1.877331 2 C s
68 1.836659 3 C s 273 1.449857 10 C py
142 1.427652 5 C dxz 43 1.362308 2 C s
84 1.293921 3 C dxz 86 1.292246 3 C dyz
Vector 215 Occ=0.000000D+00 E= 1.869305D+00
MO Center= 9.7D-01, 5.0D-01, -7.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.038497 2 C s 39 4.391888 2 C s
128 3.927338 5 C py 246 -3.756303 9 C s
215 -3.502067 8 C py 272 -3.429416 10 C px
185 3.402053 7 C px 69 3.371673 3 C px
141 -3.236934 5 C dxy 199 3.092969 7 C dxy
Vector 216 Occ=0.000000D+00 E= 1.904017D+00
MO Center= -1.5D+00, -5.9D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.420299 2 C dyz 246 -2.384116 9 C s
155 2.078875 6 C s 185 1.988536 7 C px
130 1.933966 5 C s 72 1.883020 3 C s
199 1.772553 7 C dxy 302 -1.724327 12 H s
215 -1.597593 8 C py 84 1.555746 3 C dxz
Vector 217 Occ=0.000000D+00 E= 1.921305D+00
MO Center= -6.5D-01, 1.7D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.308418 2 C s 155 -7.803481 6 C s
184 6.653273 7 C s 170 -5.376287 6 C dxy
127 4.344346 5 C px 213 -4.169390 8 C s
35 -3.798443 2 C s 69 3.696510 3 C px
82 3.572166 3 C dxx 199 -3.554582 7 C dxy
Vector 218 Occ=0.000000D+00 E= 1.974174D+00
MO Center= -1.5D+00, -6.7D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.078483 3 C s 242 2.070356 9 C s
126 -1.992995 5 C s 228 1.849238 8 C dxy
257 1.748368 9 C dxy 55 -1.647219 2 C dxz
39 -1.576950 2 C s 43 1.432639 2 C s
215 1.422870 8 C py 286 1.395596 10 C dxy
Vector 219 Occ=0.000000D+00 E= 1.981355D+00
MO Center= 2.2D+00, 7.5D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.834918 8 C s 217 6.462889 8 C s
242 -4.692386 9 C s 257 -4.000020 9 C dxy
228 -3.771366 8 C dxy 244 -3.198656 9 C py
275 -3.090303 10 C s 230 3.034532 8 C dyy
72 -2.740884 3 C s 256 -2.323269 9 C dxx
Vector 220 Occ=0.000000D+00 E= 1.999028D+00
MO Center= 1.5D+00, 7.3D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.927615 7 C s 39 -4.889326 2 C s
43 -3.599625 2 C s 198 3.411992 7 C dxx
155 -3.346242 6 C s 286 -3.313050 10 C dxy
213 -3.245479 8 C s 271 3.052314 10 C s
70 -2.911801 3 C py 159 2.791865 6 C s
Vector 221 Occ=0.000000D+00 E= 2.032009D+00
MO Center= 7.8D-01, 2.8D-01, -2.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.638933 9 C s 184 8.416733 7 C s
271 -7.664398 10 C s 213 -7.520232 8 C s
155 -7.224239 6 C s 126 5.641483 5 C s
257 5.256611 9 C dxy 127 4.811776 5 C px
286 4.574290 10 C dxy 214 4.057582 8 C px
Vector 222 Occ=0.000000D+00 E= 2.093323D+00
MO Center= 3.6D-01, 1.4D-01, 1.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.480158 9 C s 213 6.831050 8 C s
267 6.826984 10 C s 184 -6.639587 7 C s
68 -6.401277 3 C s 140 -6.415736 5 C dxx
39 6.140229 2 C s 151 6.113413 6 C s
169 5.922879 6 C dxx 122 -5.664602 5 C s
Vector 223 Occ=0.000000D+00 E= 2.135809D+00
MO Center= -1.3D+00, -2.9D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.102929 5 C dxy 83 4.223933 3 C dxy
43 -3.910468 2 C s 69 -3.014835 3 C px
170 2.704855 6 C dxy 292 -2.682186 11 H s
362 2.401847 18 H s 246 2.330851 9 C s
131 -1.967462 5 C px 288 -1.865189 10 C dyy
Vector 224 Occ=0.000000D+00 E= 2.159285D+00
MO Center= -2.0D+00, -9.5D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.886222 2 C dxz 43 2.368276 2 C s
242 2.005979 9 C s 83 -1.902029 3 C dxy
130 -1.802217 5 C s 86 1.657409 3 C dyz
143 -1.626501 5 C dyy 26 1.592380 1 O dxz
141 -1.561822 5 C dxy 97 -1.547735 4 O s
Vector 225 Occ=0.000000D+00 E= 2.204726D+00
MO Center= -9.3D-02, -1.8D-01, 4.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.955117 6 C dxy 155 7.196580 6 C s
126 -6.874431 5 C s 184 -5.688045 7 C s
322 5.635554 14 H s 143 -5.439755 5 C dyy
271 5.155073 10 C s 285 4.804392 10 C dxx
43 -4.707544 2 C s 10 -4.379020 1 O s
Vector 226 Occ=0.000000D+00 E= 2.234852D+00
MO Center= -1.8D+00, -9.1D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.442924 2 C s 130 -7.040259 5 C s
217 -5.243126 8 C s 10 -5.129141 1 O s
74 5.110640 3 C py 288 4.447716 10 C dyy
362 -4.420891 18 H s 271 -4.161489 10 C s
170 -4.017850 6 C dxy 140 -3.943168 5 C dxx
Vector 227 Occ=0.000000D+00 E= 2.288477D+00
MO Center= 8.0D-01, 5.5D-01, -4.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.513695 7 C dyy 332 -11.161963 15 H s
184 -9.143242 7 C s 227 -8.372543 8 C dxx
180 8.143123 7 C s 342 7.776083 16 H s
322 7.600562 14 H s 170 7.100628 6 C dxy
213 6.449386 8 C s 155 5.774910 6 C s
Vector 228 Occ=0.000000D+00 E= 2.304118D+00
MO Center= 1.0D+00, -1.5D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.071986 9 C dxy 352 13.421939 17 H s
227 12.314593 8 C dxx 242 12.182743 9 C s
342 -12.221674 16 H s 213 -12.116839 8 C s
362 -9.057963 18 H s 288 8.707752 10 C dyy
238 -8.637612 9 C s 209 7.919463 8 C s
Vector 229 Occ=0.000000D+00 E= 2.362342D+00
MO Center= -1.7D+00, -8.7D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.745002 8 C s 257 -7.129075 9 C dxy
126 -6.685664 5 C s 170 6.504794 6 C dxy
39 -6.442019 2 C s 217 -6.410768 8 C s
342 6.440608 16 H s 184 -6.319273 7 C s
227 -6.327647 8 C dxx 271 6.282732 10 C s
Vector 230 Occ=0.000000D+00 E= 2.423594D+00
MO Center= -1.9D+00, -1.1D+00, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.920173 1 O s 292 -6.615302 11 H s
39 -6.108343 2 C s 271 5.602187 10 C s
257 -4.945332 9 C dxy 352 -4.259779 17 H s
288 -4.202632 10 C dyy 83 -4.040532 3 C dxy
362 4.042473 18 H s 70 -3.951641 3 C py
Vector 231 Occ=0.000000D+00 E= 2.597707D+00
MO Center= -1.8D+00, 4.8D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.671309 4 O s 70 -6.681985 3 C py
271 5.625660 10 C s 128 4.979279 5 C py
101 4.508961 4 O s 98 4.319891 4 O px
69 4.238649 3 C px 68 -3.939818 3 C s
99 -3.409609 4 O py 39 -3.379051 2 C s
Vector 232 Occ=0.000000D+00 E= 2.612021D+00
MO Center= -2.6D-03, -1.6D-02, 8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.834749 2 C s 74 3.645376 3 C py
170 -3.174433 6 C dxy 141 -2.908328 5 C dxy
130 -2.843283 5 C s 155 -2.492842 6 C s
332 2.434393 15 H s 322 -2.399559 14 H s
97 -2.333338 4 O s 184 2.220249 7 C s
Vector 233 Occ=0.000000D+00 E= 2.630039D+00
MO Center= -2.1D-01, 4.4D-01, 5.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.818645 2 C s 74 6.576369 3 C py
141 -4.869925 5 C dxy 170 -4.631968 6 C dxy
73 4.425091 3 C px 97 -4.110447 4 O s
130 -3.854646 5 C s 322 -3.659756 14 H s
332 3.504331 15 H s 82 3.412111 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.669957D+00
MO Center= -2.7D-01, -5.6D-01, 5.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.156609 2 C s 74 3.625919 3 C py
73 2.816571 3 C px 217 -2.828658 8 C s
141 -2.272600 5 C dxy 302 -2.226846 12 H s
97 -2.203783 4 O s 246 -2.191569 9 C s
130 -1.892880 5 C s 83 -1.834194 3 C dxy
Vector 235 Occ=0.000000D+00 E= 2.758920D+00
MO Center= -1.6D+00, -7.8D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.787600 8 C s 72 -5.032603 3 C s
246 5.048558 9 C s 276 -4.222788 10 C px
73 -3.093130 3 C px 160 -3.060365 6 C px
131 -2.940482 5 C px 161 -2.651103 6 C py
188 2.535236 7 C s 43 -2.469991 2 C s
Vector 236 Occ=0.000000D+00 E= 2.782079D+00
MO Center= 2.1D+00, 6.6D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.190568 9 C pz 183 1.176146 7 C pz
237 0.880939 9 C pz 179 -0.872170 7 C pz
231 -0.718134 8 C dyz 287 0.433832 10 C dxz
155 -0.417116 6 C s 43 0.413782 2 C s
246 -0.409744 9 C s 213 -0.405416 8 C s
Vector 237 Occ=0.000000D+00 E= 2.790265D+00
MO Center= 2.1D+00, 6.3D-01, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.366938 8 C pz 208 -1.003270 8 C pz
43 -0.907623 2 C s 130 0.817023 5 C s
72 0.734923 3 C s 154 -0.722931 6 C pz
270 -0.723554 10 C pz 188 -0.572062 7 C s
150 0.531041 6 C pz 266 0.532963 10 C pz
Vector 238 Occ=0.000000D+00 E= 2.813713D+00
MO Center= 2.0D+00, 5.8D-01, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.221588 2 C s 68 4.895044 3 C s
127 4.628935 5 C px 126 -4.513086 5 C s
352 -3.913112 17 H s 246 -3.548167 9 C s
332 -3.511719 15 H s 131 3.401998 5 C px
69 3.096763 3 C px 217 -2.852154 8 C s
Vector 239 Occ=0.000000D+00 E= 2.833763D+00
MO Center= -5.7D-01, -5.0D-01, 8.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.241090 2 C s 130 -2.708150 5 C s
188 1.806740 7 C s 72 -1.743893 3 C s
39 1.688788 2 C s 97 -1.615076 4 O s
74 1.261716 3 C py 14 -1.207955 1 O s
160 -1.027615 6 C px 127 1.010414 5 C px
Vector 240 Occ=0.000000D+00 E= 2.853157D+00
MO Center= 4.1D-01, 3.1D-01, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.308674 12 H s 68 1.291686 3 C s
154 -1.097911 6 C pz 126 -1.017382 5 C s
270 0.870570 10 C pz 84 0.802561 3 C dxz
144 0.800852 5 C dyz 39 -0.780908 2 C s
150 0.776322 6 C pz 75 0.714787 3 C pz
Vector 241 Occ=0.000000D+00 E= 2.895982D+00
MO Center= 1.2D+00, 3.5D-01, -9.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.857506 7 C s 362 -3.591296 18 H s
43 3.317947 2 C s 322 3.132017 14 H s
332 2.967945 15 H s 246 -2.680829 9 C s
352 -2.611606 17 H s 273 -2.149378 10 C py
219 -1.826700 8 C py 186 -1.698159 7 C py
Vector 242 Occ=0.000000D+00 E= 2.904274D+00
MO Center= 2.1D-01, 2.5D-01, 3.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.321561 2 C s 217 -1.222926 8 C s
67 1.207996 3 C pz 246 -0.989512 9 C s
125 -0.962601 5 C pz 276 0.896433 10 C px
72 0.884261 3 C s 73 0.852473 3 C px
63 -0.811041 3 C pz 131 0.784468 5 C px
Vector 243 Occ=0.000000D+00 E= 2.984454D+00
MO Center= 8.7D-01, 9.9D-02, -3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.180981 2 C s 271 -4.965673 10 C s
342 3.755764 16 H s 126 3.716608 5 C s
127 3.614274 5 C px 155 -3.479277 6 C s
273 -3.391154 10 C py 131 3.231742 5 C px
214 -3.200591 8 C px 213 3.061290 8 C s
Vector 244 Occ=0.000000D+00 E= 3.002856D+00
MO Center= 5.4D-01, 1.4D-01, 3.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.556502 9 C s 43 3.955729 2 C s
271 -3.961902 10 C s 213 -3.345891 8 C s
342 -3.118911 16 H s 97 -3.093110 4 O s
352 2.666887 17 H s 214 2.389651 8 C px
288 2.300340 10 C dyy 140 -2.169010 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.047008D+00
MO Center= 1.0D+00, 1.1D-01, -2.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.190249 9 C s 39 2.074007 2 C s
130 1.701670 5 C s 131 1.681695 5 C px
72 1.572248 3 C s 70 1.517055 3 C py
312 -1.493645 13 H s 141 -1.375312 5 C dxy
159 -1.183219 6 C s 127 1.108463 5 C px
Vector 246 Occ=0.000000D+00 E= 3.055048D+00
MO Center= 1.1D+00, 5.4D-01, -7.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.134296 2 C s 42 0.987525 2 C pz
302 0.871830 12 H s 165 0.719223 6 C dxz
312 -0.697475 13 H s 254 0.682377 9 C dyz
194 -0.669884 7 C dxz 71 -0.651769 3 C pz
242 -0.628815 9 C s 225 -0.605809 8 C dyz
Vector 247 Occ=0.000000D+00 E= 3.062950D+00
MO Center= 1.1D+00, 3.2D-01, -7.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.581146 6 C s 184 -5.812608 7 C s
322 4.166091 14 H s 186 3.827671 7 C py
242 3.835972 9 C s 97 3.592673 4 O s
332 -3.577654 15 H s 157 -3.379616 6 C py
156 3.342585 6 C px 352 3.075335 17 H s
Vector 248 Occ=0.000000D+00 E= 3.070578D+00
MO Center= 3.6D-01, 4.6D-02, -5.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.415292 10 C s 362 3.182174 18 H s
242 -3.050636 9 C s 273 2.379843 10 C py
267 -2.281588 10 C s 126 -2.078584 5 C s
288 -2.074050 10 C dyy 332 1.918266 15 H s
68 -1.844278 3 C s 127 -1.834663 5 C px
Vector 249 Occ=0.000000D+00 E= 3.105485D+00
MO Center= -5.7D-02, -9.2D-03, 6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.899376 2 C s 39 3.830497 2 C s
97 3.846930 4 O s 213 3.255993 8 C s
342 2.919064 16 H s 74 2.786729 3 C py
127 2.729602 5 C px 352 -2.626517 17 H s
101 -2.611741 4 O s 217 2.602660 8 C s
Vector 250 Occ=0.000000D+00 E= 3.129692D+00
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.063467 2 C s 125 -0.915228 5 C pz
212 0.885011 8 C pz 270 0.829542 10 C pz
241 -0.825010 9 C pz 183 -0.817656 7 C pz
202 0.815035 7 C dyz 154 0.792220 6 C pz
289 0.757545 10 C dyz 142 -0.699737 5 C dxz
Vector 251 Occ=0.000000D+00 E= 3.168819D+00
MO Center= -1.9D-01, -3.8D-01, 1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.723389 2 C s 271 4.529108 10 C s
10 4.214686 1 O s 130 -3.648423 5 C s
127 -3.604941 5 C px 14 -3.377988 1 O s
184 -3.379294 7 C s 69 -3.207363 3 C px
242 -3.052532 9 C s 39 -2.663358 2 C s
Vector 252 Occ=0.000000D+00 E= 3.185725D+00
MO Center= -6.7D-01, -9.9D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.309512 7 C s 10 2.044803 1 O s
302 1.860015 12 H s 155 -1.528259 6 C s
43 1.497656 2 C s 14 -1.484943 1 O s
242 1.463876 9 C s 217 -1.435516 8 C s
57 -1.424988 2 C dyz 271 -1.263518 10 C s
Vector 253 Occ=0.000000D+00 E= 3.197859D+00
MO Center= -3.1D-01, -3.1D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.959761 2 C s 10 4.863140 1 O s
39 -3.569823 2 C s 14 -3.223559 1 O s
217 -2.603368 8 C s 312 2.611809 13 H s
97 2.582818 4 O s 155 -2.575995 6 C s
74 2.179889 3 C py 184 2.086198 7 C s
Vector 254 Occ=0.000000D+00 E= 3.227366D+00
MO Center= -1.7D+00, 3.8D-02, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.050118 4 O s 10 -3.445684 1 O s
213 -2.846905 8 C s 101 -2.682835 4 O s
116 -2.393345 4 O dzz 72 2.320015 3 C s
114 -2.284616 4 O dyy 111 -2.222610 4 O dxx
155 -2.091351 6 C s 14 2.019295 1 O s
Vector 255 Occ=0.000000D+00 E= 3.261157D+00
MO Center= 8.8D-01, 1.5D-01, -3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.472041 10 C s 126 -3.882404 5 C s
213 3.406715 8 C s 217 2.970353 8 C s
72 -2.735053 3 C s 97 -2.466063 4 O s
39 -2.391471 2 C s 273 2.382301 10 C py
352 -2.236810 17 H s 362 2.235383 18 H s
Vector 256 Occ=0.000000D+00 E= 3.277494D+00
MO Center= 1.3D+00, 4.9D-01, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.837247 8 C s 184 -3.808857 7 C s
242 -3.737855 9 C s 271 3.592792 10 C s
275 -2.229010 10 C s 126 -2.148467 5 C s
97 -1.969284 4 O s 342 1.846026 16 H s
214 -1.828267 8 C px 130 1.731857 5 C s
Vector 257 Occ=0.000000D+00 E= 3.281241D+00
MO Center= 1.6D+00, 6.1D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.738537 7 C s 217 -4.169193 8 C s
39 -3.456855 2 C s 130 -3.264366 5 C s
242 3.190017 9 C s 10 2.403319 1 O s
131 -2.122153 5 C px 246 2.056227 9 C s
214 1.807859 8 C px 342 -1.815390 16 H s
Vector 258 Occ=0.000000D+00 E= 3.295655D+00
MO Center= 1.5D+00, 2.0D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.507775 2 C s 184 -2.311045 7 C s
217 1.886312 8 C s 126 1.742948 5 C s
130 1.751141 5 C s 242 -1.731779 9 C s
10 -1.479621 1 O s 272 1.270455 10 C px
70 1.239066 3 C py 127 1.170755 5 C px
Vector 259 Occ=0.000000D+00 E= 3.315716D+00
MO Center= 6.9D-01, 3.5D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.878106 3 C dyz 138 0.875855 5 C dyz
225 -0.847666 8 C dyz 97 0.713344 4 O s
167 -0.650751 6 C dyz 57 0.633308 2 C dyz
173 0.630199 6 C dyz 144 -0.566647 5 C dyz
289 0.567354 10 C dyz 202 -0.517200 7 C dyz
Vector 260 Occ=0.000000D+00 E= 3.319430D+00
MO Center= 7.5D-01, 1.7D-01, -4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.589375 9 C s 126 -4.286275 5 C s
10 -3.736385 1 O s 246 -2.559525 9 C s
184 -2.510399 7 C s 70 2.445141 3 C py
215 2.352177 8 C py 155 -2.166026 6 C s
14 2.072983 1 O s 157 -2.001903 6 C py
Vector 261 Occ=0.000000D+00 E= 3.355040D+00
MO Center= 4.3D-01, 7.2D-02, -8.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.752990 1 O s 43 1.482700 2 C s
271 1.165776 10 C s 39 -1.082465 2 C s
155 -1.086388 6 C s 78 0.996191 3 C dxz
14 -0.973336 1 O s 128 0.808547 5 C py
127 -0.776549 5 C px 84 -0.769886 3 C dxz
Vector 262 Occ=0.000000D+00 E= 3.366129D+00
MO Center= 1.2D+00, 2.9D-01, -9.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.416063 1 O s 43 2.151486 2 C s
131 1.880349 5 C px 188 -1.475512 7 C s
155 -1.387738 6 C s 72 1.356958 3 C s
247 1.341248 9 C px 130 1.276967 5 C s
14 -1.228021 1 O s 184 1.226577 7 C s
Vector 263 Occ=0.000000D+00 E= 3.377545D+00
MO Center= 1.6D+00, 5.4D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.821349 10 C s 155 -6.891075 6 C s
128 5.442737 5 C py 157 3.680062 6 C py
188 3.446885 7 C s 273 3.281835 10 C py
186 -3.070739 7 C py 43 3.017949 2 C s
246 -3.029676 9 C s 10 2.962957 1 O s
Vector 264 Occ=0.000000D+00 E= 3.391701D+00
MO Center= 7.4D-01, 8.8D-02, -5.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.436293 10 C s 131 -3.685163 5 C px
130 -3.228375 5 C s 126 3.192903 5 C s
217 -2.706994 8 C s 242 -2.700146 9 C s
190 -2.509857 7 C py 188 2.493237 7 C s
10 -2.437135 1 O s 43 -2.384317 2 C s
Vector 265 Occ=0.000000D+00 E= 3.402131D+00
MO Center= 1.6D+00, 4.9D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.427191 8 C s 130 4.908687 5 C s
126 4.532836 5 C s 127 4.378576 5 C px
273 -3.865884 10 C py 218 -3.700071 8 C px
43 -3.274818 2 C s 271 -3.289576 10 C s
188 -2.674181 7 C s 213 -2.490623 8 C s
Vector 266 Occ=0.000000D+00 E= 3.408315D+00
MO Center= -2.2D-01, -1.4D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.557943 5 C s 217 -2.072369 8 C s
39 -2.030638 2 C s 155 2.013708 6 C s
131 -1.703913 5 C px 97 -1.588783 4 O s
213 -1.549717 8 C s 242 -1.392837 9 C s
128 -1.336266 5 C py 130 -1.238111 5 C s
Vector 267 Occ=0.000000D+00 E= 3.431084D+00
MO Center= 1.2D-01, 4.1D-02, 4.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.636301 8 C s 242 -4.164283 9 C s
130 3.618173 5 C s 10 -3.497824 1 O s
43 -3.405730 2 C s 244 -2.475325 9 C py
362 2.428432 18 H s 161 2.188822 6 C py
170 2.078873 6 C dxy 39 2.023887 2 C s
Vector 268 Occ=0.000000D+00 E= 3.455456D+00
MO Center= -1.0D-01, -2.4D-01, 6.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.583844 2 C s 43 1.299124 2 C s
84 1.200931 3 C dxz 78 -1.163348 3 C dxz
86 1.078047 3 C dyz 129 -1.046164 5 C pz
42 0.975858 2 C pz 246 -0.893023 9 C s
302 0.889520 12 H s 68 -0.863475 3 C s
Vector 269 Occ=0.000000D+00 E= 3.465259D+00
MO Center= -4.0D-01, -7.3D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.432224 8 C s 43 6.983369 2 C s
39 6.229731 2 C s 68 -5.906637 3 C s
130 -5.414690 5 C s 155 4.078637 6 C s
276 3.718795 10 C px 70 3.525171 3 C py
188 3.139844 7 C s 41 2.875200 2 C py
Vector 270 Occ=0.000000D+00 E= 3.490781D+00
MO Center= 9.9D-01, 5.7D-03, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.102949 7 C s 213 -6.519155 8 C s
271 -4.835858 10 C s 68 -4.194723 3 C s
126 3.962254 5 C s 352 3.636356 17 H s
39 3.605996 2 C s 322 -3.364721 14 H s
332 3.302846 15 H s 186 -3.238034 7 C py
Vector 271 Occ=0.000000D+00 E= 3.496208D+00
MO Center= 1.1D+00, 1.4D-01, -7.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.875519 5 C s 271 -5.633355 10 C s
246 -4.615444 9 C s 72 4.438419 3 C s
242 4.208624 9 C s 127 4.103838 5 C px
217 3.603664 8 C s 188 -3.228192 7 C s
126 3.008191 5 C s 131 3.000274 5 C px
Vector 272 Occ=0.000000D+00 E= 3.532799D+00
MO Center= 7.5D-01, 1.5D-01, -2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.396402 3 C s 39 -1.239378 2 C s
38 1.130120 2 C pz 57 -1.122076 2 C dyz
126 -1.000433 5 C s 312 -0.992542 13 H s
213 0.894529 8 C s 302 0.877458 12 H s
260 0.852228 9 C dyz 155 0.807733 6 C s
Vector 273 Occ=0.000000D+00 E= 3.539118D+00
MO Center= 1.3D+00, 2.6D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.052258 10 C s 242 -2.449806 9 C s
128 2.261503 5 C py 213 2.101513 8 C s
184 -1.928759 7 C s 126 -1.857028 5 C s
352 -1.657881 17 H s 188 -1.466620 7 C s
238 1.425975 9 C s 130 1.405596 5 C s
Vector 274 Occ=0.000000D+00 E= 3.543947D+00
MO Center= 8.3D-01, 1.8D-01, -3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.866242 10 C s 126 -4.964020 5 C s
128 4.247909 5 C py 242 -4.215609 9 C s
68 3.907295 3 C s 184 -3.553325 7 C s
10 3.532751 1 O s 352 -3.289806 17 H s
213 3.130391 8 C s 342 2.982196 16 H s
Vector 275 Occ=0.000000D+00 E= 3.562766D+00
MO Center= 6.7D-01, -2.4D-01, -2.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.152348 8 C s 312 -1.996861 13 H s
38 1.857175 2 C pz 155 1.703376 6 C s
242 -1.657390 9 C s 126 -1.640973 5 C s
302 1.496798 12 H s 57 -1.382258 2 C dyz
184 -1.265438 7 C s 42 1.243864 2 C pz
Vector 276 Occ=0.000000D+00 E= 3.575424D+00
MO Center= 4.5D-01, 2.1D-01, 9.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.682219 9 C s 43 -3.746186 2 C s
213 -3.700877 8 C s 271 -3.613157 10 C s
131 -3.530243 5 C px 72 -3.357434 3 C s
332 3.158665 15 H s 126 3.132730 5 C s
155 -2.683071 6 C s 246 2.646374 9 C s
Vector 277 Occ=0.000000D+00 E= 3.588411D+00
MO Center= 5.2D-01, 4.9D-02, -9.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.257204 6 C s 126 -4.729184 5 C s
128 -3.664599 5 C py 184 -2.735689 7 C s
170 2.581731 6 C dxy 242 -2.484614 9 C s
213 2.263256 8 C s 362 2.136401 18 H s
201 2.016847 7 C dyy 332 -2.016021 15 H s
Vector 278 Occ=0.000000D+00 E= 3.605450D+00
MO Center= 5.1D-01, 8.9D-02, 3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.765029 5 C s 155 -3.279732 6 C s
170 -2.854409 6 C dxy 312 -2.534577 13 H s
213 2.519308 8 C s 342 -2.456833 16 H s
39 2.183429 2 C s 246 -2.193126 9 C s
227 2.176936 8 C dxx 362 -2.110021 18 H s
Vector 279 Occ=0.000000D+00 E= 3.611010D+00
MO Center= 9.1D-01, 8.7D-02, -5.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.360223 6 C s 128 -6.989026 5 C py
184 -5.187092 7 C s 97 -4.436948 4 O s
271 -4.308011 10 C s 70 4.015332 3 C py
213 3.306118 8 C s 69 -2.826536 3 C px
39 2.482984 2 C s 272 2.160829 10 C px
Vector 280 Occ=0.000000D+00 E= 3.624780D+00
MO Center= 5.1D-01, 3.0D-01, -2.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.441497 7 C s 213 2.387609 8 C s
39 2.294489 2 C s 155 2.215424 6 C s
128 -1.736686 5 C py 242 -1.482982 9 C s
70 1.279548 3 C py 271 -1.161152 10 C s
86 1.126531 3 C dyz 131 1.063165 5 C px
Vector 281 Occ=0.000000D+00 E= 3.630099D+00
MO Center= -6.0D-01, -5.8D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.483352 5 C s 43 -3.286003 2 C s
55 -2.788295 2 C dxz 302 -2.613217 12 H s
155 -2.544112 6 C s 74 -2.356984 3 C py
42 -2.155106 2 C pz 217 2.105852 8 C s
38 -1.793829 2 C pz 271 -1.754759 10 C s
Vector 282 Occ=0.000000D+00 E= 3.667650D+00
MO Center= -9.2D-01, -8.7D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.836980 10 C s 242 -3.566931 9 C s
155 3.546738 6 C s 332 -3.236080 15 H s
342 3.054425 16 H s 39 -2.947277 2 C s
201 2.739245 7 C dyy 227 -2.635436 8 C dxx
14 2.593394 1 O s 126 -2.572366 5 C s
Vector 283 Occ=0.000000D+00 E= 3.695759D+00
MO Center= 1.1D+00, 3.5D-01, -7.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.324291 8 C s 242 -4.260677 9 C s
39 -4.187589 2 C s 217 -4.002634 8 C s
130 -3.176190 5 C s 246 2.705666 9 C s
184 -2.585714 7 C s 271 2.470297 10 C s
244 -2.306420 9 C py 169 -2.271064 6 C dxx
Vector 284 Occ=0.000000D+00 E= 3.714726D+00
MO Center= 9.2D-01, 2.9D-01, -3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.477945 6 C s 213 4.247077 8 C s
184 -3.700893 7 C s 242 -3.568864 9 C s
126 -3.479953 5 C s 217 -3.448390 8 C s
271 2.840202 10 C s 142 -2.162993 5 C dxz
157 -2.121409 6 C py 127 -2.036003 5 C px
Vector 285 Occ=0.000000D+00 E= 3.723316D+00
MO Center= 2.5D-01, -2.7D-01, 5.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.025399 8 C s 68 3.743349 3 C s
199 -2.707807 7 C dxy 246 2.505044 9 C s
127 2.361284 5 C px 155 -2.369308 6 C s
272 1.991658 10 C px 242 -1.907694 9 C s
188 -1.878673 7 C s 72 -1.716603 3 C s
Vector 286 Occ=0.000000D+00 E= 3.741890D+00
MO Center= -3.6D-01, -2.8D-01, 8.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.079195 3 C s 43 7.032398 2 C s
155 -6.419999 6 C s 127 5.829602 5 C px
184 5.598719 7 C s 213 -5.493825 8 C s
242 5.030930 9 C s 271 -4.351205 10 C s
69 3.656213 3 C px 159 -3.462295 6 C s
Vector 287 Occ=0.000000D+00 E= 3.747016D+00
MO Center= 5.7D-01, 1.7D-01, -1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.568975 5 C s 155 -5.190513 6 C s
184 4.579640 7 C s 213 -4.509170 8 C s
242 3.952140 9 C s 257 -3.684618 9 C dxy
271 -3.312746 10 C s 43 -3.167421 2 C s
170 2.334985 6 C dxy 186 -2.218249 7 C py
Vector 288 Occ=0.000000D+00 E= 3.760242D+00
MO Center= 4.7D-01, 6.0D-02, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.783699 5 C s 155 -8.975050 6 C s
184 8.077695 7 C s 213 -8.050107 8 C s
242 8.031519 9 C s 271 -6.190136 10 C s
257 -5.498518 9 C dxy 43 -5.176660 2 C s
170 4.068293 6 C dxy 186 -3.834021 7 C py
Vector 289 Occ=0.000000D+00 E= 3.773361D+00
MO Center= 9.8D-01, -3.2D-02, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.796014 7 C s 246 -6.601581 9 C s
219 -5.622383 8 C py 68 5.029627 3 C s
128 4.463642 5 C py 275 -4.236207 10 C s
248 -3.735416 9 C py 126 -3.612443 5 C s
217 3.612261 8 C s 39 -3.450062 2 C s
Vector 290 Occ=0.000000D+00 E= 3.833875D+00
MO Center= -2.3D+00, -7.4D-01, 2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.875669 7 C s 155 6.729836 6 C s
242 -6.712808 9 C s 213 6.366457 8 C s
126 -6.040172 5 C s 271 5.820426 10 C s
68 -3.576230 3 C s 257 3.494226 9 C dxy
39 3.462249 2 C s 217 3.310191 8 C s
Vector 291 Occ=0.000000D+00 E= 3.841747D+00
MO Center= -3.2D-01, -5.4D-03, 7.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.017312 8 C s 68 -5.932131 3 C s
184 -5.777924 7 C s 242 -4.996945 9 C s
213 4.773311 8 C s 155 4.653251 6 C s
271 3.942762 10 C s 72 -3.486174 3 C s
159 -3.426024 6 C s 275 -3.373757 10 C s
Vector 292 Occ=0.000000D+00 E= 3.863211D+00
MO Center= 1.8D-01, 8.8D-03, 1.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.937056 10 C s 126 15.089447 5 C s
213 -12.966133 8 C s 242 12.731192 9 C s
184 12.580882 7 C s 155 -12.348628 6 C s
127 9.084195 5 C px 273 -7.393599 10 C py
257 -6.767406 9 C dxy 214 5.805330 8 C px
Vector 293 Occ=0.000000D+00 E= 3.921168D+00
MO Center= 1.3D-01, -9.5D-01, -4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.323821 10 C s 242 -2.651071 9 C s
126 -2.466166 5 C s 213 2.328401 8 C s
127 -2.145281 5 C px 273 1.795947 10 C py
184 -1.701121 7 C s 70 -1.574760 3 C py
39 -1.523761 2 C s 141 -1.277529 5 C dxy
Vector 294 Occ=0.000000D+00 E= 3.939478D+00
MO Center= 1.6D+00, 2.8D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.003944 10 C s 242 -1.387653 9 C s
141 -1.248723 5 C dxy 126 -1.196369 5 C s
39 -1.024927 2 C s 213 1.006512 8 C s
170 -0.784528 6 C dxy 201 -0.780924 7 C dyy
70 -0.753875 3 C py 83 -0.751903 3 C dxy
Vector 295 Occ=0.000000D+00 E= 3.946094D+00
MO Center= 1.6D-02, -8.1D-01, -2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.499497 10 C s 126 3.357822 5 C s
322 2.412383 14 H s 242 2.363107 9 C s
184 1.958927 7 C s 170 1.946420 6 C dxy
267 1.909106 10 C s 362 -1.760897 18 H s
213 -1.569791 8 C s 288 1.527183 10 C dyy
Vector 296 Occ=0.000000D+00 E= 3.967869D+00
MO Center= 1.0D+00, 3.8D-01, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.179937 5 C dxy 128 3.048838 5 C py
272 -2.913478 10 C px 286 -2.907543 10 C dxy
157 2.728826 6 C py 201 2.585500 7 C dyy
246 2.478095 9 C s 243 -2.456976 9 C px
242 2.382963 9 C s 172 -2.144194 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.974253D+00
MO Center= 1.8D+00, 8.0D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.947032 10 C s 126 -3.585740 5 C s
130 2.090668 5 C s 242 -2.085118 9 C s
141 -1.942692 5 C dxy 188 -1.899307 7 C s
288 -1.863518 10 C dyy 267 -1.852793 10 C s
39 -1.770322 2 C s 362 1.700833 18 H s
Vector 298 Occ=0.000000D+00 E= 3.990065D+00
MO Center= 1.4D+00, 4.5D-01, -1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.128692 10 C s 126 -3.715539 5 C s
362 2.414073 18 H s 288 -2.324227 10 C dyy
267 -2.191205 10 C s 39 -2.068036 2 C s
83 -2.060898 3 C dxy 68 1.905431 3 C s
188 -1.907252 7 C s 130 1.820571 5 C s
Vector 299 Occ=0.000000D+00 E= 3.992738D+00
MO Center= 7.1D-01, -1.8D-01, 6.4D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.717471 10 C s 126 -4.648840 5 C s
362 3.280709 18 H s 288 -3.049610 10 C dyy
267 -2.954090 10 C s 39 -2.925229 2 C s
83 -2.834882 3 C dxy 128 2.741057 5 C py
188 -2.748491 7 C s 130 2.361815 5 C s
Vector 300 Occ=0.000000D+00 E= 4.016314D+00
MO Center= 1.7D+00, 1.5D+00, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.699670 14 H pz 330 -0.651406 14 H pz
337 -0.639338 15 H pz 202 -0.631248 7 C dyz
340 0.630044 15 H pz 187 -0.530670 7 C pz
216 0.525295 8 C pz 158 0.520567 6 C pz
347 0.514446 16 H pz 350 -0.501127 16 H pz
Vector 301 Occ=0.000000D+00 E= 4.032555D+00
MO Center= -7.7D-01, -1.0D+00, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.498565 6 C s 126 -4.397539 5 C s
68 3.979613 3 C s 130 3.640965 5 C s
246 -3.346177 9 C s 184 -2.937634 7 C s
72 2.773320 3 C s 128 -2.381890 5 C py
43 -1.916497 2 C s 161 1.855662 6 C py
Vector 302 Occ=0.000000D+00 E= 4.059843D+00
MO Center= 9.3D-02, -5.2D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.892322 6 C s 126 4.603685 5 C s
184 3.955811 7 C s 246 3.664430 9 C s
332 2.852465 15 H s 72 -2.775327 3 C s
352 -2.680459 17 H s 130 -2.647419 5 C s
201 -2.613028 7 C dyy 131 -2.594981 5 C px
Vector 303 Occ=0.000000D+00 E= 4.074041D+00
MO Center= 5.5D-01, 8.3D-02, -2.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.959509 2 C s 213 -3.421225 8 C s
342 -3.042910 16 H s 209 3.019194 8 C s
170 2.979785 6 C dxy 227 2.493706 8 C dxx
322 2.320533 14 H s 286 -2.173739 10 C dxy
199 2.162563 7 C dxy 74 2.056538 3 C py
Vector 304 Occ=0.000000D+00 E= 4.087646D+00
MO Center= 1.3D+00, 3.7D-01, -7.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.399357 7 C s 271 -3.204474 10 C s
332 3.077373 15 H s 201 -2.976996 7 C dyy
257 -2.810857 9 C dxy 141 2.681508 5 C dxy
180 -2.649940 7 C s 352 -2.556760 17 H s
213 -2.523015 8 C s 155 2.453959 6 C s
Vector 305 Occ=0.000000D+00 E= 4.114112D+00
MO Center= 8.6D-01, -2.3D-02, -6.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.613512 6 C s 126 12.427590 5 C s
213 -11.758385 8 C s 184 10.752063 7 C s
242 9.700580 9 C s 271 -6.515116 10 C s
227 5.394453 8 C dxx 342 -5.178587 16 H s
209 4.742852 8 C s 201 -4.014411 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.136752D+00
MO Center= 1.1D+00, 2.0D-01, -3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.656354 10 C s 126 -4.973615 5 C s
242 -4.626464 9 C s 362 4.258859 18 H s
288 -4.110864 10 C dyy 184 3.678289 7 C s
155 -3.409647 6 C s 141 3.040097 5 C dxy
267 -3.052100 10 C s 352 -2.932407 17 H s
Vector 307 Occ=0.000000D+00 E= 4.144222D+00
MO Center= 6.8D-01, 2.2D-01, -6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.445591 5 C dxx 322 4.018442 14 H s
213 -3.585470 8 C s 242 3.463339 9 C s
155 3.380778 6 C s 170 3.201651 6 C dxy
122 3.098563 5 C s 172 -3.036731 6 C dyy
64 -2.855436 3 C s 151 -2.853827 6 C s
Vector 308 Occ=0.000000D+00 E= 4.156875D+00
MO Center= 7.7D-01, 3.9D-01, -5.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.634717 9 C s 213 -6.186687 8 C s
184 6.138135 7 C s 271 -5.172929 10 C s
155 -3.613232 6 C s 238 -3.496486 9 C s
126 3.349941 5 C s 43 -3.223211 2 C s
246 3.024015 9 C s 209 2.811078 8 C s
Vector 309 Occ=0.000000D+00 E= 4.204727D+00
MO Center= 1.1D+00, 5.0D-01, -6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.404067 7 C s 242 8.630402 9 C s
271 -8.292379 10 C s 213 -7.310285 8 C s
217 6.848464 8 C s 155 -6.443322 6 C s
130 5.442784 5 C s 180 -4.514606 7 C s
131 3.716320 5 C px 159 -3.656861 6 C s
Vector 310 Occ=0.000000D+00 E= 4.212054D+00
MO Center= -2.1D+00, -7.4D-01, 1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.029603 6 C s 271 2.981938 10 C s
242 -2.706420 9 C s 217 -2.049563 8 C s
184 -1.795136 7 C s 69 -1.763740 3 C px
151 -1.741134 6 C s 288 -1.717848 10 C dyy
140 1.676901 5 C dxx 41 -1.532017 2 C py
Vector 311 Occ=0.000000D+00 E= 4.233355D+00
MO Center= 1.1D+00, 1.3D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.860639 8 C s 217 -4.285621 8 C s
72 2.564411 3 C s 272 -2.574677 10 C px
126 -2.416032 5 C s 257 2.328258 9 C dxy
244 -2.258650 9 C py 140 2.229469 5 C dxx
275 2.236864 10 C s 230 -2.110191 8 C dyy
Vector 312 Occ=0.000000D+00 E= 4.236227D+00
MO Center= -2.4D-01, -2.1D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.221585 9 C s 246 -3.206918 9 C s
126 -2.881009 5 C s 130 2.661287 5 C s
72 2.358286 3 C s 185 -2.279267 7 C px
10 -2.235240 1 O s 215 2.137457 8 C py
131 2.085551 5 C px 40 -1.794474 2 C px
Vector 313 Occ=0.000000D+00 E= 4.255793D+00
MO Center= 2.6D-01, -1.0D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.989830 9 C s 215 3.780978 8 C py
39 3.202253 2 C s 244 3.178084 9 C py
185 -2.611023 7 C px 246 -2.489812 9 C s
155 -2.457946 6 C s 40 2.033344 2 C px
273 -1.863995 10 C py 130 1.758571 5 C s
Vector 314 Occ=0.000000D+00 E= 4.280822D+00
MO Center= -7.0D-01, -1.2D+00, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.580688 8 C s 40 -4.758750 2 C px
69 3.692727 3 C px 126 -3.472140 5 C s
10 -3.303510 1 O s 276 -2.494767 10 C px
246 2.455060 9 C s 39 2.302361 2 C s
72 -2.148010 3 C s 73 -2.084447 3 C px
Vector 315 Occ=0.000000D+00 E= 4.354909D+00
MO Center= 1.0D+00, 5.9D-01, -5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.717937 9 C s 209 4.163747 8 C s
213 -4.003028 8 C s 238 -3.948516 9 C s
126 -3.687639 5 C s 342 -3.679660 16 H s
230 3.644557 8 C dyy 180 -3.460159 7 C s
256 -3.261355 9 C dxx 39 3.237107 2 C s
Vector 316 Occ=0.000000D+00 E= 4.374692D+00
MO Center= 2.5D-02, -7.5D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.749407 5 C py 43 6.560606 2 C s
272 -6.068245 10 C px 185 4.690191 7 C px
215 -4.669972 8 C py 243 -4.293328 9 C px
156 3.783758 6 C px 188 -3.753870 7 C s
159 -3.532291 6 C s 126 -3.339290 5 C s
Vector 317 Occ=0.000000D+00 E= 4.415113D+00
MO Center= 7.1D-01, -4.0D-01, -8.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.541152 5 C py 272 -5.529091 10 C px
157 4.544598 6 C py 185 4.456050 7 C px
215 -4.148883 8 C py 156 4.107907 6 C px
243 -3.889774 9 C px 141 3.165098 5 C dxy
246 2.606654 9 C s 244 -2.522893 9 C py
Vector 318 Occ=0.000000D+00 E= 4.474323D+00
MO Center= 1.5D+00, 2.7D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.203148 17 H s 362 -6.770078 18 H s
170 6.629560 6 C dxy 257 5.690721 9 C dxy
288 5.673213 10 C dyy 322 5.049444 14 H s
184 4.755244 7 C s 155 -4.645754 6 C s
332 -4.360887 15 H s 188 -3.671118 7 C s
Vector 319 Occ=0.000000D+00 E= 4.519245D+00
MO Center= 5.6D-01, 3.6D-01, -2.6D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.207553 5 C s 213 -5.261913 8 C s
180 -5.006813 7 C s 122 -4.688242 5 C s
151 4.570024 6 C s 322 -4.590845 14 H s
230 4.566676 8 C dyy 143 -4.443795 5 C dyy
209 4.436758 8 C s 238 -4.381572 9 C s
Vector 320 Occ=0.000000D+00 E= 4.591414D+00
MO Center= 5.6D-01, -6.4D-02, -1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.619588 10 C s 126 -7.193919 5 C s
155 6.985275 6 C s 143 5.688280 5 C dyy
342 5.705289 16 H s 242 -5.508209 9 C s
170 -5.314722 6 C dxy 68 -5.052528 3 C s
227 -4.782525 8 C dxx 184 -4.570473 7 C s
Vector 321 Occ=0.000000D+00 E= 4.689697D+00
MO Center= 1.4D+00, 8.9D-01, -9.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.831963 7 C s 362 2.759884 18 H s
246 -2.066941 9 C s 271 -2.047536 10 C s
288 -1.924442 10 C dyy 277 1.606430 10 C py
332 -1.610048 15 H s 131 1.484464 5 C px
333 -1.488032 15 H s 188 1.436753 7 C s
Vector 322 Occ=0.000000D+00 E= 4.699195D+00
MO Center= 2.0D+00, -2.7D-02, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.099310 5 C s 131 3.270667 5 C px
242 2.588697 9 C s 217 2.367460 8 C s
213 2.300835 8 C s 72 2.222226 3 C s
170 2.232510 6 C dxy 322 2.162122 14 H s
188 -2.064596 7 C s 246 -2.014174 9 C s
Vector 323 Occ=0.000000D+00 E= 4.774560D+00
MO Center= -7.6D-02, -5.6D-01, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.993769 2 C s 131 3.860718 5 C px
155 3.405593 6 C s 159 -3.120210 6 C s
74 2.946266 3 C py 246 -2.812475 9 C s
73 2.731050 3 C px 271 2.656348 10 C s
170 -2.435706 6 C dxy 217 2.440931 8 C s
Vector 324 Occ=0.000000D+00 E= 4.957654D+00
MO Center= 1.5D-01, -1.1D-01, 7.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.981247 5 C s 43 -3.923076 2 C s
188 -3.486972 7 C s 217 3.449817 8 C s
72 2.820985 3 C s 131 2.487580 5 C px
123 -2.288860 5 C px 126 2.034892 5 C s
73 -1.920218 3 C px 122 -1.810124 5 C s
Vector 325 Occ=0.000000D+00 E= 5.024004D+00
MO Center= -1.6D+00, -1.7D+00, 1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.268693 2 C pz 126 -1.217660 5 C s
51 -1.098472 2 C dyz 246 1.054941 9 C s
72 -0.858096 3 C s 312 -0.823915 13 H s
49 0.815538 2 C dxz 271 0.815875 10 C s
130 -0.654293 5 C s 161 -0.652919 6 C py
Vector 326 Occ=0.000000D+00 E= 5.047628D+00
MO Center= -2.4D+00, 4.2D-02, 2.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.437391 9 C s 96 -1.337151 4 O pz
72 -1.260780 3 C s 92 1.070294 4 O pz
131 -1.069498 5 C px 130 -1.057300 5 C s
100 0.929539 4 O pz 126 0.878851 5 C s
9 -0.835902 1 O pz 271 -0.734812 10 C s
Vector 327 Occ=0.000000D+00 E= 5.089491D+00
MO Center= 1.9D+00, 8.2D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.914924 5 C py 286 -1.841004 10 C dxy
141 1.698045 5 C dxy 182 1.552636 7 C py
211 1.536852 8 C py 180 -1.477400 7 C s
228 -1.456574 8 C dxy 124 1.443822 5 C py
155 -1.404184 6 C s 153 1.311881 6 C py
Vector 328 Occ=0.000000D+00 E= 5.102930D+00
MO Center= 1.7D+00, 9.8D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.019679 9 C py 217 -1.888869 8 C s
259 -1.888446 9 C dyy 352 1.769145 17 H s
209 1.733810 8 C s 275 1.662725 10 C s
257 1.595577 9 C dxy 362 -1.585470 18 H s
238 -1.504325 9 C s 43 -1.493313 2 C s
Vector 329 Occ=0.000000D+00 E= 5.114542D+00
MO Center= -2.5D+00, -1.1D+00, 2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.658054 2 C pz 9 -1.263243 1 O pz
304 1.120799 12 H s 246 1.008238 9 C s
5 0.988153 1 O pz 13 0.977907 1 O pz
75 -0.967063 3 C pz 314 -0.903980 13 H s
72 -0.775815 3 C s 96 0.775141 4 O pz
Vector 330 Occ=0.000000D+00 E= 5.139100D+00
MO Center= 1.1D+00, -3.9D-02, -8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.465675 2 C s 130 -2.818582 5 C s
74 2.618152 3 C py 332 2.459122 15 H s
201 -2.371154 7 C dyy 188 2.054069 7 C s
277 2.008612 10 C py 151 1.821817 6 C s
172 1.755840 6 C dyy 73 1.736697 3 C px
Vector 331 Occ=0.000000D+00 E= 5.235625D+00
MO Center= 2.0D+00, 5.2D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.104005 8 C dxx 257 4.786756 9 C dxy
201 -4.613628 7 C dyy 342 -4.246186 16 H s
170 -3.805303 6 C dxy 352 3.793902 17 H s
332 3.681050 15 H s 68 -3.546988 3 C s
288 3.378278 10 C dyy 180 -3.060176 7 C s
Vector 332 Occ=0.000000D+00 E= 5.289939D+00
MO Center= 1.3D+00, 6.4D-01, -9.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.648854 7 C px 199 -2.435479 7 C dxy
228 2.441637 8 C dxy 124 2.385457 5 C py
211 -2.395213 8 C py 141 2.245994 5 C dxy
152 2.187650 6 C px 268 -2.152921 10 C px
188 -2.072992 7 C s 246 2.026116 9 C s
Vector 333 Occ=0.000000D+00 E= 5.395289D+00
MO Center= -1.5D+00, 3.2D-01, 2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.569491 2 C s 141 4.430843 5 C dxy
130 -3.450562 5 C s 74 2.745585 3 C py
69 -2.364375 3 C px 73 2.267361 3 C px
127 -2.189835 5 C px 288 2.127528 10 C dyy
83 2.110861 3 C dxy 267 2.041971 10 C s
Vector 334 Occ=0.000000D+00 E= 5.790741D+00
MO Center= -2.7D+00, -1.3D+00, 2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.064769 2 C s 70 2.771026 3 C py
43 2.282568 2 C s 127 2.129102 5 C px
82 2.022619 3 C dxx 271 -1.754271 10 C s
69 1.673229 3 C px 74 1.549256 3 C py
36 1.322028 2 C px 217 -1.270963 8 C s
Vector 335 Occ=0.000000D+00 E= 5.982564D+00
MO Center= -3.1D+00, -1.4D+00, 2.3D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.951798 8 C s 292 1.818880 11 H s
8 -1.590569 1 O py 72 -1.514973 3 C s
7 1.153068 1 O px 126 -1.144569 5 C s
27 -1.014493 1 O dyy 160 -1.011925 6 C px
275 -0.981541 10 C s 127 0.969085 5 C px
Vector 336 Occ=0.000000D+00 E= 6.274436D+00
MO Center= -1.9D+00, 4.5D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.705952 3 C dxy 143 2.378920 5 C dyy
65 2.352596 3 C px 155 2.137772 6 C s
66 -1.724732 3 C py 95 -1.714462 4 O py
94 1.641391 4 O px 170 -1.629531 6 C dxy
257 1.562353 9 C dxy 64 -1.515633 3 C s
Vector 337 Occ=0.000000D+00 E= 6.810276D+00
MO Center= -2.1D+00, 7.1D-01, 3.1D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.407062 4 O dxz 109 1.341187 4 O dyz
113 -0.752191 4 O dxz 115 -0.725443 4 O dyz
130 0.596778 5 C s 72 0.509115 3 C s
86 0.483766 3 C dyz 84 0.436083 3 C dxz
57 0.428116 2 C dyz 43 -0.373737 2 C s
Vector 338 Occ=0.000000D+00 E= 6.933393D+00
MO Center= -2.6D+00, -3.8D-01, 2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.282355 2 C s 22 1.267949 1 O dyz
83 -1.253499 3 C dxy 217 0.950913 8 C s
106 -0.857273 4 O dxy 28 -0.774346 1 O dyz
141 -0.698258 5 C dxy 110 0.663321 4 O dzz
35 0.589857 2 C s 112 0.588508 4 O dxy
Vector 339 Occ=0.000000D+00 E= 6.944957D+00
MO Center= -2.7D+00, -7.5D-01, 2.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.494390 1 O dyz 83 1.006990 3 C dxy
217 -0.951727 8 C s 28 -0.931630 1 O dyz
39 0.914174 2 C s 69 0.663450 3 C px
106 0.663032 4 O dxy 110 -0.588776 4 O dzz
57 0.532641 2 C dyz 127 0.535153 5 C px
Vector 340 Occ=0.000000D+00 E= 6.995632D+00
MO Center= -2.5D+00, -3.3D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.299575 1 O dxz 109 -1.074104 4 O dyz
107 0.969997 4 O dxz 26 -0.853558 1 O dxz
115 0.760295 4 O dyz 113 -0.687321 4 O dxz
42 0.515497 2 C pz 43 0.499254 2 C s
39 0.446489 2 C s 69 0.442334 3 C px
Vector 341 Occ=0.000000D+00 E= 7.088239D+00
MO Center= -2.7D+00, -6.2D-01, 2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.488483 1 O dxz 26 -1.100355 1 O dxz
109 0.956396 4 O dyz 107 -0.912389 4 O dxz
55 -0.858087 2 C dxz 115 -0.735600 4 O dyz
113 0.699970 4 O dxz 86 -0.614926 3 C dyz
84 0.587224 3 C dxz 246 -0.537400 9 C s
Vector 342 Occ=0.000000D+00 E= 7.201479D+00
MO Center= -2.9D+00, -1.2D+00, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.695162 1 O s 43 -2.529731 2 C s
130 1.577328 5 C s 19 -1.381533 1 O dxy
217 1.319777 8 C s 12 1.275598 1 O py
74 -1.192116 3 C py 292 -1.197786 11 H s
25 1.106757 1 O dxy 40 1.082649 2 C px
Vector 343 Occ=0.000000D+00 E= 7.285221D+00
MO Center= -2.9D+00, -1.1D+00, 2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.198664 1 O s 97 2.635003 4 O s
39 -2.429259 2 C s 70 -2.302915 3 C py
130 2.212840 5 C s 271 2.104565 10 C s
128 1.828828 5 C py 68 1.795276 3 C s
188 -1.761941 7 C s 72 1.535349 3 C s
Vector 344 Occ=0.000000D+00 E= 7.322558D+00
MO Center= -2.3D+00, 2.9D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.149929 4 O s 271 2.978523 10 C s
85 -2.598407 3 C dyy 10 -2.481565 1 O s
70 -2.272225 3 C py 98 2.117783 4 O px
39 -2.045440 2 C s 128 1.896507 5 C py
35 1.868873 2 C s 126 -1.664764 5 C s
Vector 345 Occ=0.000000D+00 E= 7.355432D+00
MO Center= -2.3D+00, 2.8D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.805954 4 O s 82 -2.689812 3 C dxx
43 -2.475171 2 C s 141 2.414219 5 C dxy
126 -2.035964 5 C s 99 -2.020010 4 O py
130 1.882406 5 C s 74 -1.732431 3 C py
170 1.661386 6 C dxy 188 -1.535823 7 C s
Vector 346 Occ=0.000000D+00 E= 7.493763D+00
MO Center= -3.1D+00, -1.5D+00, 2.2D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.134949 2 C s 74 2.364244 3 C py
246 -2.337008 9 C s 72 2.256889 3 C s
217 -2.173421 8 C s 73 2.118995 3 C px
276 1.911026 10 C px 292 1.875881 11 H s
97 -1.804199 4 O s 131 1.575111 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557234D+00
MO Center= 1.7D+00, 5.7D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.368509 8 C s 238 3.050225 9 C s
180 3.033848 7 C s 151 2.989249 6 C s
267 2.919350 10 C s 122 2.355277 5 C s
213 2.281004 8 C s 126 2.062330 5 C s
130 -1.887986 5 C s 155 1.828602 6 C s
Vector 348 Occ=0.000000D+00 E= 8.689638D+00
MO Center= 1.5D+00, 5.2D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.604216 6 C s 238 -3.614027 9 C s
180 3.459820 7 C s 267 -3.381042 10 C s
242 -2.749102 9 C s 184 2.682163 7 C s
155 2.443854 6 C s 271 -2.384452 10 C s
168 -1.648796 6 C dzz 166 -1.638778 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.700906D+00
MO Center= 1.3D+00, 4.5D-01, -9.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.504906 5 C s 209 -3.719450 8 C s
126 3.285666 5 C s 213 -3.087204 8 C s
267 2.467402 10 C s 217 -2.238122 8 C s
139 -2.046295 5 C dzz 151 2.030839 6 C s
134 -2.014952 5 C dxx 137 -2.003631 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.825605D+00
MO Center= -1.6D+00, -1.5D+00, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.814465 2 C s 35 5.562668 2 C s
43 4.208392 2 C s 217 3.750729 8 C s
47 -3.150995 2 C dxx 52 -3.162119 2 C dzz
50 -3.140524 2 C dyy 53 -3.067345 2 C dxx
58 -3.049451 2 C dzz 56 -2.945166 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.844536D+00
MO Center= -1.0D+00, -7.2D-02, 1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.291870 3 C s 64 5.965489 3 C s
79 -2.957247 3 C dyy 76 -2.938945 3 C dxx
81 -2.942625 3 C dzz 85 -2.547582 3 C dyy
87 -2.450770 3 C dzz 82 -2.432617 3 C dxx
72 -1.946761 3 C s 60 -1.665532 3 C s
Vector 352 Occ=0.000000D+00 E= 8.939025D+00
MO Center= 1.6D+00, 4.3D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.372004 9 C s 155 5.581662 6 C s
246 -5.379547 9 C s 217 3.678897 8 C s
271 -3.631075 10 C s 238 3.215858 9 C s
213 -3.143354 8 C s 275 -3.108280 10 C s
151 3.002799 6 C s 184 -2.923805 7 C s
Vector 353 Occ=0.000000D+00 E= 8.944602D+00
MO Center= 1.4D+00, 5.6D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.638743 8 C s 130 6.705507 5 C s
188 -6.148994 7 C s 184 5.441422 7 C s
213 -5.418852 8 C s 126 -5.185457 5 C s
271 4.487145 10 C s 159 -4.350016 6 C s
68 3.927303 3 C s 275 -3.580910 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054105D+00
MO Center= 1.3D+00, 5.0D-01, -9.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.199616 5 C s 155 -6.882757 6 C s
271 -6.499751 10 C s 184 6.247628 7 C s
242 6.032680 9 C s 213 -5.628723 8 C s
68 -2.489852 3 C s 217 2.413165 8 C s
151 -2.400391 6 C s 122 2.307809 5 C s
Vector 355 Occ=0.000000D+00 E= 1.778856D+01
MO Center= -2.9D+00, -1.2D+00, 2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.880866 1 O s 10 5.812890 1 O s
43 3.670650 2 C s 97 -3.420845 4 O s
93 -3.341983 4 O s 14 -3.092271 1 O s
18 -2.972092 1 O dxx 21 -2.963555 1 O dyy
23 -2.974824 1 O dzz 24 -2.475307 1 O dxx
Vector 356 Occ=0.000000D+00 E= 1.783854D+01
MO Center= -2.3D+00, 2.6D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.842906 4 O s 93 6.737947 4 O s
43 3.952603 2 C s 6 3.472165 1 O s
105 -2.978863 4 O dxx 108 -2.975820 4 O dyy
110 -2.969787 4 O dzz 10 2.747853 1 O s
116 -2.578237 4 O dzz 111 -2.523699 4 O dxx
Vector 357 Occ=0.000000D+00 E= 3.454170D+01
MO Center= 1.6D+00, 5.4D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.805127 9 C s 180 2.753828 7 C s
184 2.748890 7 C s 209 2.731861 8 C s
238 2.724292 9 C s 151 2.673231 6 C s
39 2.450485 2 C s 267 2.391881 10 C s
155 2.239927 6 C s 72 -2.139207 3 C s
Vector 358 Occ=0.000000D+00 E= 3.559733D+01
MO Center= 1.6D-02, -4.0D-01, 5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.722735 2 C s 217 6.245656 8 C s
213 -5.162808 8 C s 68 4.706354 3 C s
43 4.308367 2 C s 159 -4.197628 6 C s
35 3.711352 2 C s 131 3.350470 5 C px
209 -3.334431 8 C s 64 2.956225 3 C s
Vector 359 Occ=0.000000D+00 E= 3.572284D+01
MO Center= -4.0D-02, -1.9D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.591470 2 C s 68 -4.782427 3 C s
155 -4.171000 6 C s 267 2.697057 10 C s
31 -2.600326 2 C s 35 2.575357 2 C s
151 -2.468854 6 C s 213 2.409177 8 C s
43 2.220883 2 C s 53 -2.067259 2 C dxx
Vector 360 Occ=0.000000D+00 E= 3.581105D+01
MO Center= 2.1D+00, 4.4D-01, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.959235 9 C s 184 -5.841399 7 C s
246 -4.155417 9 C s 238 3.971225 9 C s
155 3.498902 6 C s 180 -3.428771 7 C s
234 -3.351604 9 C s 176 2.829483 7 C s
256 -2.722834 9 C dxx 248 -2.556776 9 C py
Vector 361 Occ=0.000000D+00 E= 3.592942D+01
MO Center= 7.8D-01, -7.5D-02, -4.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.537077 8 C s 271 5.969264 10 C s
188 -5.854543 7 C s 43 -5.550379 2 C s
130 5.359890 5 C s 39 -4.664708 2 C s
184 4.434538 7 C s 213 -3.828709 8 C s
267 3.395208 10 C s 74 -2.915334 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601630D+01
MO Center= 2.5D-01, 4.8D-01, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.713845 8 C s 130 6.566545 5 C s
213 -4.752195 8 C s 246 -4.713531 9 C s
126 -4.390375 5 C s 159 -4.107077 6 C s
275 -4.101457 10 C s 64 -3.833267 3 C s
72 3.686333 3 C s 242 3.636846 9 C s
Vector 363 Occ=0.000000D+00 E= 3.620357D+01
MO Center= 4.2D-01, 2.1D-01, -2.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.866675 5 C s 217 -5.133135 8 C s
68 -4.166728 3 C s 122 4.106098 5 C s
118 -3.049976 5 C s 143 -2.720804 5 C dyy
267 2.719802 10 C s 151 2.612382 6 C s
130 -2.551567 5 C s 159 2.101926 6 C s
Vector 364 Occ=0.000000D+00 E= 3.663444D+01
MO Center= 1.1D+00, 3.7D-01, -7.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.309951 5 C s 155 -5.084843 6 C s
271 -4.701518 10 C s 68 -4.038565 3 C s
184 3.824236 7 C s 242 3.736354 9 C s
267 -3.613062 10 C s 180 3.436141 7 C s
151 -3.196990 6 C s 238 3.210216 9 C s
Vector 365 Occ=0.000000D+00 E= 6.744855D+01
MO Center= -3.0D+00, -1.2D+00, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.862795 1 O s 6 4.793076 1 O s
43 4.090085 2 C s 2 -3.937010 1 O s
14 -3.421712 1 O s 97 -3.363413 4 O s
130 -2.776323 5 C s 1 2.452244 1 O s
24 -2.300497 1 O dxx 27 -2.267170 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.758980D+01
MO Center= -2.3D+00, 3.0D-01, 3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.042319 4 O s 93 4.649468 4 O s
43 4.400512 2 C s 89 -3.949132 4 O s
10 2.656205 1 O s 88 2.454634 4 O s
116 -2.397726 4 O dzz 6 2.352929 1 O s
111 -2.362663 4 O dxx 114 -2.348453 4 O dyy
center of mass
--------------
x = -0.08067139 y = -0.00099904 z = 0.07124205
moments of inertia (a.u.)
------------------
748.433581552379 -586.229830071214 194.699767213702
-586.229830071214 2053.903328778373 39.571929253311
194.699767213702 39.571929253311 2750.393436967111
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.641302 1.732650 1.732650 -1.823998
1 0 1 0 0.036576 0.880148 0.880148 -1.723720
1 0 0 1 -0.107480 -2.498649 -2.498649 4.889818
2 2 0 0 -46.686941 -572.146708 -572.146708 1097.606474
2 1 1 0 -1.849921 -158.844836 -158.844836 315.839751
2 1 0 1 -0.098451 53.000312 53.000312 -106.099076
2 0 2 0 -42.203222 -227.628656 -227.628656 413.054089
2 0 1 1 -0.142482 10.920438 10.920438 -21.983358
2 0 0 2 -45.361312 -31.205388 -31.205388 17.049464
Line search:
step= 1.00 grad=-4.1D-04 hess= 8.6D-05 energy= -460.263995 mode=downhill
new step= 2.36 predicted energy= -460.264155
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 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.12661363 -1.67022641 0.26678877
2 C 6.0000 -1.72525567 -1.58516031 0.24339531
3 C 6.0000 -1.26941284 -0.13475112 0.19106018
4 O 8.0000 -2.10313893 0.74525989 0.30368290
5 C 6.0000 0.17567037 0.17918345 0.02628625
6 C 6.0000 0.57033662 1.52035178 0.00950066
7 C 6.0000 1.90851872 1.85512590 -0.13458543
8 C 6.0000 2.86952328 0.85346527 -0.25605774
9 C 6.0000 2.48606131 -0.48397505 -0.23394796
10 C 6.0000 1.14542808 -0.82105331 -0.09717455
11 H 1.0000 -3.44405022 -0.75514445 0.25739251
12 H 1.0000 -1.33409990 -2.13609266 -0.61718446
13 H 1.0000 -1.31035897 -2.04129727 1.15014428
14 H 1.0000 -0.18507059 2.28699329 0.11076209
15 H 1.0000 2.20109642 2.89608216 -0.14957279
16 H 1.0000 3.91302813 1.11359440 -0.36908196
17 H 1.0000 3.22826919 -1.26554038 -0.32292238
18 H 1.0000 0.86566612 -1.86511516 -0.08607317
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.4569539694
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.7731696428 -1.6386431331 5.7222751378
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.63369E-07
Largest S eigenvalue : 5.74342E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.63D-07 2.07D-06 2.84D-06 5.74D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 3989.9
Time prior to 1st pass: 3990.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2623685860 -9.45D+02 7.49D-04 1.01D-02 4024.0
d= 0,ls=0.0,diis 2 -460.2641219677 -1.75D-03 7.04D-05 2.34D-04 4058.8
d= 0,ls=0.0,diis 3 -460.2641182206 3.75D-06 3.60D-05 3.89D-04 4092.1
d= 0,ls=0.0,diis 4 -460.2641501706 -3.19D-05 6.34D-06 8.12D-06 4125.3
d= 0,ls=0.0,diis 5 -460.2641507819 -6.11D-07 2.12D-06 1.31D-06 4160.2
Total DFT energy = -460.264150781935
One electron energy = -1584.332227152855
Coulomb energy = 703.255073601450
Exchange-Corr. energy = -63.643951199927
Nuclear repulsion energy = 484.456953969396
Numeric. integr. density = 71.999941306331
Total iterative time = 170.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913993D+01
MO Center= -2.1D+00, 7.5D-01, 3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552678 4 O s 89 0.463309 4 O s
97 0.043721 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912881D+01
MO Center= -3.1D+00, -1.7D+00, 2.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552709 1 O s 2 0.463293 1 O s
10 0.035579 1 O s 43 0.030275 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028198D+01
MO Center= -1.3D+00, -1.3D-01, 1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565237 3 C s 60 0.452931 3 C s
68 0.060567 3 C s 64 0.034440 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023720D+01
MO Center= -1.7D+00, -1.6D+00, 2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565293 2 C s 31 0.452908 2 C s
39 0.077169 2 C s 43 0.052006 2 C s
35 0.030353 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020848D+01
MO Center= 2.2D-01, 1.3D-01, 2.1D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.551810 5 C s 118 0.441825 5 C s
262 0.120739 10 C s 263 0.096722 10 C s
126 0.051067 5 C s 130 -0.040700 5 C s
217 -0.036505 8 C s 122 0.035905 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020715D+01
MO Center= 1.1D+00, -7.7D-01, -9.2D-02, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.551415 10 C s 263 0.441640 10 C s
117 -0.120783 5 C s 118 -0.096703 5 C s
267 0.039577 10 C s 271 0.039604 10 C s
217 0.030724 8 C s 188 -0.029448 7 C s
233 0.027835 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020450D+01
MO Center= 2.9D+00, 8.5D-01, -2.6D-01, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562047 8 C s 205 0.450317 8 C s
213 0.052237 8 C s 217 -0.050712 8 C s
233 0.049543 9 C s 234 0.039793 9 C s
209 0.037649 8 C s 130 -0.036330 5 C s
175 0.031907 7 C s 176 0.025662 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020119D+01
MO Center= 2.5D+00, -4.7D-01, -2.3D-01, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562102 9 C s 234 0.450331 9 C s
242 0.051175 9 C s 204 -0.049176 8 C s
205 -0.039315 8 C s 238 0.036911 9 C s
217 0.034335 8 C s 262 -0.027983 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020028D+01
MO Center= 7.2D-01, 1.6D+00, -6.6D-03, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.532519 6 C s 147 0.426595 6 C s
175 0.187390 7 C s 176 0.150238 7 C s
155 0.040434 6 C s 151 0.037970 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019932D+01
MO Center= 1.8D+00, 1.8D+00, -1.2D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.532099 7 C s 176 0.426263 7 C s
146 -0.188027 6 C s 147 -0.150498 6 C s
184 0.049643 7 C s 180 0.035515 7 C s
217 0.035500 8 C s 188 -0.033270 7 C s
204 -0.030315 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075750D+00
MO Center= -2.0D+00, 1.6D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.431495 4 O s 97 0.308298 4 O s
64 0.206560 3 C s 6 0.177640 1 O s
89 -0.148926 4 O s 10 0.108500 1 O s
35 0.097443 2 C s 88 -0.096689 4 O s
68 0.094229 3 C s 60 -0.091550 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024348D+00
MO Center= -2.8D+00, -1.2D+00, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.476233 1 O s 10 0.315156 1 O s
93 -0.202546 4 O s 2 -0.160621 1 O s
97 -0.146802 4 O s 35 0.129061 2 C s
1 -0.104135 1 O s 291 0.081548 11 H s
89 0.069179 4 O s 36 -0.067872 2 C px
Vector 13 Occ=2.000000D+00 E=-8.859976D-01
MO Center= 1.4D+00, 4.4D-01, -9.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.221069 5 C s 267 0.220422 10 C s
151 0.205544 6 C s 209 0.200046 8 C s
238 0.198340 9 C s 180 0.192075 7 C s
126 0.084505 5 C s 118 -0.083947 5 C s
263 -0.080121 10 C s 147 -0.074919 6 C s
Vector 14 Occ=2.000000D+00 E=-7.935029D-01
MO Center= 8.8D-01, 2.5D-01, -4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.259719 5 C s 209 -0.250666 8 C s
180 -0.185710 7 C s 64 0.164847 3 C s
267 0.134389 10 C s 238 -0.124493 9 C s
35 0.116765 2 C s 93 -0.113391 4 O s
97 -0.106830 4 O s 118 -0.097307 5 C s
Vector 15 Occ=2.000000D+00 E=-7.746087D-01
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278860 6 C s 238 -0.271601 9 C s
267 -0.224415 10 C s 180 0.218636 7 C s
242 -0.103859 9 C s 147 -0.103079 6 C s
234 0.101185 9 C s 155 0.096448 6 C s
263 0.082899 10 C s 176 -0.081364 7 C s
Vector 16 Occ=2.000000D+00 E=-7.291768D-01
MO Center= -8.2D-01, -7.7D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342764 2 C s 64 0.177565 3 C s
6 -0.156233 1 O s 209 0.153154 8 C s
31 -0.119580 2 C s 267 -0.118694 10 C s
10 -0.107692 1 O s 130 0.107108 5 C s
66 -0.101624 3 C py 39 0.095845 2 C s
Vector 17 Occ=2.000000D+00 E=-6.488384D-01
MO Center= 7.5D-01, 1.6D-01, -3.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226983 8 C s 122 0.183939 5 C s
267 -0.172043 10 C s 35 -0.151375 2 C s
64 0.149885 3 C s 180 -0.138499 7 C s
43 0.112266 2 C s 65 0.102905 3 C px
130 -0.100694 5 C s 151 -0.092983 6 C s
Vector 18 Occ=2.000000D+00 E=-6.299901D-01
MO Center= 1.3D+00, 3.7D-01, -8.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225684 9 C s 151 0.220308 6 C s
180 -0.182147 7 C s 267 -0.179927 10 C s
124 0.133573 5 C py 211 -0.127050 8 C py
120 0.094600 5 C py 35 0.092758 2 C s
207 -0.091027 8 C py 268 0.090919 10 C px
Vector 19 Occ=2.000000D+00 E=-5.788669D-01
MO Center= -8.1D-02, -1.6D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.235309 3 C s 93 -0.138801 4 O s
217 0.134537 8 C s 97 -0.125318 4 O s
123 -0.123846 5 C px 37 0.109080 2 C py
122 -0.108297 5 C s 238 0.104733 9 C s
7 -0.101758 1 O px 153 0.101877 6 C py
Vector 20 Occ=2.000000D+00 E=-5.501185D-01
MO Center= -1.5D-01, -1.5D-01, 4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214598 2 C s 37 -0.134826 2 C py
74 0.133751 3 C py 8 -0.120168 1 O py
73 0.113346 3 C px 66 0.108912 3 C py
130 -0.103689 5 C s 65 0.100166 3 C px
269 -0.099369 10 C py 362 0.097208 18 H s
Vector 21 Occ=2.000000D+00 E=-5.140183D-01
MO Center= -2.5D-02, 1.6D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142613 4 O px 97 -0.138897 4 O s
64 0.134818 3 C s 210 -0.128325 8 C px
151 -0.120639 6 C s 180 0.115045 7 C s
93 -0.111620 4 O s 66 0.108992 3 C py
8 -0.107792 1 O py 98 0.107453 4 O px
Vector 22 Occ=2.000000D+00 E=-4.866310D-01
MO Center= -1.4D+00, -1.1D+00, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.231560 2 C pz 34 0.163078 2 C pz
302 -0.155479 12 H s 67 0.139875 3 C pz
312 0.134519 13 H s 42 0.127245 2 C pz
9 0.122390 1 O pz 301 -0.108685 12 H s
96 0.104083 4 O pz 13 0.100473 1 O pz
Vector 23 Occ=2.000000D+00 E=-4.843687D-01
MO Center= -3.1D-01, -9.0D-03, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.207647 2 C s 130 -0.166143 5 C s
97 0.158642 4 O s 95 0.148896 4 O py
65 0.145384 3 C px 93 0.135176 4 O s
72 -0.115164 3 C s 74 0.113881 3 C py
91 0.105696 4 O py 7 -0.102530 1 O px
Vector 24 Occ=2.000000D+00 E=-4.750303D-01
MO Center= 2.6D-01, -1.7D-01, -5.0D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.154771 5 C s 7 0.146403 1 O px
72 0.138357 3 C s 268 -0.133328 10 C px
36 -0.128030 2 C px 124 -0.125408 5 C py
182 0.117715 7 C py 43 -0.113943 2 C s
239 0.111002 9 C px 11 0.106732 1 O px
Vector 25 Occ=2.000000D+00 E=-4.647321D-01
MO Center= 1.1D+00, 4.4D-01, -7.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.158741 9 C py 153 0.146983 6 C py
122 -0.139550 5 C s 211 -0.111816 8 C py
236 0.112048 9 C py 181 -0.110787 7 C px
94 0.106712 4 O px 149 0.102822 6 C py
209 0.102870 8 C s 124 -0.097160 5 C py
Vector 26 Occ=2.000000D+00 E=-4.485676D-01
MO Center= 1.3D+00, 4.8D-01, -9.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.158381 9 C px 152 0.152397 6 C px
322 -0.133114 14 H s 352 0.129231 17 H s
269 -0.126541 10 C py 182 -0.124837 7 C py
153 -0.122425 6 C py 235 0.110939 9 C px
240 -0.108350 9 C py 148 0.106329 6 C px
Vector 27 Occ=2.000000D+00 E=-4.326338D-01
MO Center= -1.2D+00, -3.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173205 1 O px 94 -0.160214 4 O px
95 0.145117 4 O py 97 0.143083 4 O s
11 0.133390 1 O px 36 -0.131140 2 C px
130 0.129092 5 C s 66 -0.123780 3 C py
37 0.119522 2 C py 3 0.117829 1 O px
Vector 28 Occ=2.000000D+00 E=-4.110761D-01
MO Center= -4.1D-01, -8.6D-03, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.186847 4 O pz 100 0.158826 4 O pz
125 0.151668 5 C pz 67 0.142995 3 C pz
92 0.127380 4 O pz 38 -0.119716 2 C pz
154 0.112577 6 C pz 270 0.108898 10 C pz
9 -0.100042 1 O pz 121 0.096511 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.875969D-01
MO Center= 1.4D+00, 3.8D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.154623 8 C px 152 0.136088 6 C px
181 -0.135715 7 C px 239 -0.133853 9 C px
342 0.134113 16 H s 268 0.130493 10 C px
341 0.115985 16 H s 206 0.108606 8 C px
8 -0.102467 1 O py 240 -0.100359 9 C py
Vector 30 Occ=2.000000D+00 E=-3.808589D-01
MO Center= 1.3D-01, 4.0D-01, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243075 4 O pz 100 0.207403 4 O pz
92 0.165599 4 O pz 67 0.136560 3 C pz
212 -0.136000 8 C pz 241 -0.135511 9 C pz
183 -0.125710 7 C pz 270 -0.109123 10 C pz
63 0.092832 3 C pz 154 -0.092890 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.716792D-01
MO Center= 8.6D-01, 3.7D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.135267 8 C py 124 0.125601 5 C py
322 -0.125623 14 H s 182 0.118822 7 C py
153 -0.117388 6 C py 240 0.113667 9 C py
8 0.111667 1 O py 43 -0.108788 2 C s
269 -0.109225 10 C py 352 -0.107668 17 H s
Vector 32 Occ=2.000000D+00 E=-3.570940D-01
MO Center= -1.8D+00, -8.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.265916 1 O py 12 0.213066 1 O py
4 0.185787 1 O py 10 -0.181242 1 O s
6 -0.135745 1 O s 94 0.136417 4 O px
7 0.131867 1 O px 66 0.129827 3 C py
11 0.120039 1 O px 98 0.119177 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925778D-01
MO Center= -1.3D+00, -7.3D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.303721 1 O pz 13 0.281064 1 O pz
5 0.209027 1 O pz 212 0.120668 8 C pz
303 0.119255 12 H s 183 0.116683 7 C pz
125 -0.112961 5 C pz 96 0.111125 4 O pz
302 0.106957 12 H s 313 -0.105402 13 H s
Vector 34 Occ=2.000000D+00 E=-2.846821D-01
MO Center= -1.5D+00, 2.8D-01, 2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.251426 4 O py 94 0.247361 4 O px
99 0.245034 4 O py 98 0.240199 4 O px
91 0.176174 4 O py 90 0.171820 4 O px
37 0.153694 2 C py 130 -0.145441 5 C s
123 0.123253 5 C px 217 -0.109284 8 C s
Vector 35 Occ=2.000000D+00 E=-2.807806D-01
MO Center= 1.4D+00, 4.7D-01, -9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219185 6 C pz 241 -0.218489 9 C pz
245 -0.181646 9 C pz 158 0.178280 6 C pz
183 0.166215 7 C pz 270 -0.165107 10 C pz
150 0.144033 6 C pz 237 -0.143807 9 C pz
187 0.138176 7 C pz 274 -0.136922 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.773336D-01
MO Center= -3.7D-01, -3.5D-01, 6.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.251513 1 O pz 13 0.235663 1 O pz
125 0.177243 5 C pz 5 0.173285 1 O pz
212 -0.170293 8 C pz 129 0.143715 5 C pz
216 -0.141691 8 C pz 121 0.114471 5 C pz
208 -0.111936 8 C pz 270 0.109077 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.259919D-02
MO Center= 8.9D-02, 2.7D-01, 5.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.297693 3 C pz 133 0.294097 5 C pz
67 0.235937 3 C pz 216 0.234162 8 C pz
100 -0.224539 4 O pz 162 -0.216735 6 C pz
96 -0.202031 4 O pz 278 -0.191291 10 C pz
220 0.189184 8 C pz 212 0.178174 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.651429D-02
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.482662 10 C pz 249 0.449889 9 C pz
191 -0.400535 7 C pz 162 0.351929 6 C pz
274 -0.314331 10 C pz 245 0.310018 9 C pz
187 -0.304216 7 C pz 158 0.300829 6 C pz
183 -0.207177 7 C pz 154 0.205623 6 C pz
Vector 39 Occ=0.000000D+00 E=-1.626408D-02
MO Center= 2.3D+00, -6.1D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.935125 2 C s 131 4.577552 5 C px
217 3.957192 8 C s 130 3.096545 5 C s
159 -2.353736 6 C s 246 -2.174152 9 C s
72 2.045219 3 C s 354 -1.976136 17 H s
74 1.435028 3 C py 247 1.357699 9 C px
Vector 40 Occ=0.000000D+00 E=-6.951810D-04
MO Center= 1.7D+00, 1.5D-01, -8.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.988389 2 C s 188 -2.335811 7 C s
344 2.299934 16 H s 334 1.905706 15 H s
218 -1.893928 8 C px 364 -1.685119 18 H s
277 -1.620053 10 C py 159 -1.382801 6 C s
131 1.209652 5 C px 247 1.182802 9 C px
Vector 41 Occ=0.000000D+00 E= 5.581301D-03
MO Center= 8.6D-01, 5.9D-01, -3.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.188670 9 C s 217 2.928831 8 C s
334 -2.437284 15 H s 354 2.328569 17 H s
324 -2.191893 14 H s 130 2.109664 5 C s
275 -2.061262 10 C s 190 1.949848 7 C py
219 -1.781988 8 C py 160 -1.758023 6 C px
Vector 42 Occ=0.000000D+00 E= 1.144079D-02
MO Center= 5.6D-01, 1.5D-01, 2.9D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.107283 12 H s 217 -0.962011 8 C s
130 -0.899721 5 C s 314 -0.875454 13 H s
220 -0.821448 8 C pz 344 -0.819811 16 H s
218 0.718997 8 C px 190 -0.630463 7 C py
334 0.623713 15 H s 324 0.569890 14 H s
Vector 43 Occ=0.000000D+00 E= 2.070596D-02
MO Center= -2.1D-01, -1.4D-01, -7.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.924551 18 H s 130 -3.290767 5 C s
277 3.163070 10 C py 72 -2.940175 3 C s
334 2.907965 15 H s 246 2.885345 9 C s
344 -2.898315 16 H s 131 -2.545855 5 C px
218 2.304170 8 C px 73 -2.158829 3 C px
Vector 44 Occ=0.000000D+00 E= 2.520233D-02
MO Center= 8.6D-02, -1.3D+00, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.768809 13 H s 304 -3.112290 12 H s
43 -2.612552 2 C s 46 -2.285496 2 C pz
130 1.774585 5 C s 344 1.623598 16 H s
218 -1.581057 8 C px 75 1.513660 3 C pz
217 1.091234 8 C s 133 -0.969465 5 C pz
Vector 45 Occ=0.000000D+00 E= 2.742054D-02
MO Center= 1.4D+00, 2.2D-01, -2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.930170 5 C s 354 -4.688281 17 H s
324 -4.227004 14 H s 248 -4.102353 9 C py
161 3.900872 6 C py 344 3.845149 16 H s
246 -3.691912 9 C s 218 -3.653566 8 C px
217 3.418335 8 C s 131 3.042439 5 C px
Vector 46 Occ=0.000000D+00 E= 3.979839D-02
MO Center= -1.8D-01, -1.4D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.867703 9 C s 130 -9.013543 5 C s
72 -8.455813 3 C s 131 -8.121615 5 C px
161 -5.781799 6 C py 159 4.331358 6 C s
188 4.080440 7 C s 275 3.899614 10 C s
43 -3.754030 2 C s 73 -3.304575 3 C px
Vector 47 Occ=0.000000D+00 E= 5.196163D-02
MO Center= 9.8D-01, 1.4D+00, -9.2D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.170742 8 C s 130 12.053139 5 C s
188 -8.319710 7 C s 190 6.897044 7 C py
159 -6.335894 6 C s 334 -6.272537 15 H s
43 -5.284600 2 C s 218 -5.002225 8 C px
275 -5.025372 10 C s 324 4.972637 14 H s
Vector 48 Occ=0.000000D+00 E= 5.916789D-02
MO Center= 1.5D+00, 4.9D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.822922 13 H s 43 1.806687 2 C s
133 -1.406816 5 C pz 304 1.156958 12 H s
75 1.072478 3 C pz 130 -1.049951 5 C s
364 0.864788 18 H s 220 0.851428 8 C pz
188 0.786756 7 C s 354 -0.753474 17 H s
Vector 49 Occ=0.000000D+00 E= 6.186178D-02
MO Center= 3.6D-03, -1.2D+00, -1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.719114 2 C s 364 7.135390 18 H s
130 -5.406207 5 C s 354 -5.156735 17 H s
188 4.784626 7 C s 277 4.647628 10 C py
248 -4.257514 9 C py 72 -3.569978 3 C s
275 -3.511918 10 C s 304 -3.081584 12 H s
Vector 50 Occ=0.000000D+00 E= 7.387392D-02
MO Center= -2.4D-01, -9.9D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.874019 2 C s 131 16.709662 5 C px
246 -9.415143 9 C s 159 -8.836861 6 C s
74 8.132096 3 C py 45 6.280741 2 C py
73 6.011501 3 C px 188 -5.870495 7 C s
72 5.604509 3 C s 130 5.017019 5 C s
Vector 51 Occ=0.000000D+00 E= 7.757576D-02
MO Center= 9.7D-01, 3.4D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.895394 2 C s 131 3.265034 5 C px
246 -2.331604 9 C s 72 1.919984 3 C s
74 1.510676 3 C py 73 1.454885 3 C px
162 -1.357435 6 C pz 217 -1.350668 8 C s
249 1.321688 9 C pz 364 -1.284828 18 H s
Vector 52 Occ=0.000000D+00 E= 9.636398D-02
MO Center= 1.5D+00, -5.0D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.779924 2 C s 131 15.830772 5 C px
217 13.883928 8 C s 130 12.036709 5 C s
159 -10.941854 6 C s 246 -9.298966 9 C s
72 7.860069 3 C s 73 7.679241 3 C px
188 -7.505005 7 C s 277 -5.961077 10 C py
Vector 53 Occ=0.000000D+00 E= 9.896529D-02
MO Center= -8.9D-01, -4.8D-01, 9.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.040721 8 C s 130 9.183421 5 C s
248 -7.830199 9 C py 275 -7.554119 10 C s
131 4.849093 5 C px 276 -4.632630 10 C px
354 -4.340535 17 H s 246 -4.276938 9 C s
160 -4.243732 6 C px 73 -4.011641 3 C px
Vector 54 Occ=0.000000D+00 E= 9.975994D-02
MO Center= 4.1D-01, -3.3D-02, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 2.524502 13 H s 73 2.066542 3 C px
133 1.991289 5 C pz 188 -1.865799 7 C s
191 1.863559 7 C pz 278 -1.856053 10 C pz
75 -1.842231 3 C pz 159 -1.754794 6 C s
162 -1.666438 6 C pz 130 -1.544169 5 C s
Vector 55 Occ=0.000000D+00 E= 1.036287D-01
MO Center= 9.2D-01, 5.0D-02, -3.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.893558 8 C s 159 -14.251480 6 C s
275 -12.073062 10 C s 218 -8.890957 8 C px
130 8.679223 5 C s 188 -8.580300 7 C s
131 7.305308 5 C px 344 7.267022 16 H s
43 6.308040 2 C s 246 -5.487389 9 C s
Vector 56 Occ=0.000000D+00 E= 1.084215D-01
MO Center= 2.5D+00, 1.2D+00, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.075062 3 C s 188 -6.971129 7 C s
218 -6.523647 8 C px 334 6.419192 15 H s
277 -6.063026 10 C py 130 5.819537 5 C s
344 5.716925 16 H s 190 -5.408771 7 C py
43 5.118004 2 C s 247 4.711277 9 C px
Vector 57 Occ=0.000000D+00 E= 1.132647D-01
MO Center= 8.6D-01, 2.2D-01, -1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.016229 5 C s 246 -8.009645 9 C s
72 7.690107 3 C s 190 4.589001 7 C py
354 4.403040 17 H s 132 4.356771 5 C py
188 -4.324217 7 C s 131 4.219849 5 C px
334 -4.017086 15 H s 189 3.815977 7 C px
Vector 58 Occ=0.000000D+00 E= 1.152299D-01
MO Center= 2.0D+00, 1.3D-01, -5.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.419451 5 C s 188 -8.108831 7 C s
190 8.145509 7 C py 354 7.066061 17 H s
217 6.874480 8 C s 277 -6.702982 10 C py
132 6.444083 5 C py 334 -6.256521 15 H s
364 -6.153550 18 H s 72 5.993598 3 C s
Vector 59 Occ=0.000000D+00 E= 1.188533D-01
MO Center= 1.1D+00, -1.1D-01, -1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.165726 7 C s 246 -13.883385 9 C s
219 -11.585200 8 C py 364 9.731259 18 H s
277 8.513154 10 C py 275 -7.432674 10 C s
248 -7.050471 9 C py 324 -6.632466 14 H s
159 5.580489 6 C s 161 4.727649 6 C py
Vector 60 Occ=0.000000D+00 E= 1.260267D-01
MO Center= 1.5D+00, 1.5D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.720072 9 C s 72 -3.766599 3 C s
249 3.710735 9 C pz 220 -3.312112 8 C pz
161 -3.119988 6 C py 190 3.123015 7 C py
248 3.011675 9 C py 130 -2.858865 5 C s
191 2.514525 7 C pz 278 -2.440586 10 C pz
Vector 61 Occ=0.000000D+00 E= 1.284821D-01
MO Center= 1.1D+00, 2.4D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.227151 8 C s 130 13.762374 5 C s
188 -13.491742 7 C s 218 -10.058979 8 C px
159 -9.281693 6 C s 43 -8.940604 2 C s
190 7.143398 7 C py 275 -5.839511 10 C s
73 -5.463776 3 C px 276 -5.381477 10 C px
Vector 62 Occ=0.000000D+00 E= 1.304780D-01
MO Center= 5.1D-01, -9.1D-01, 7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.593807 5 C s 217 18.787611 8 C s
43 -17.352221 2 C s 246 -14.344383 9 C s
248 -10.888942 9 C py 275 -10.354797 10 C s
218 -9.383195 8 C px 72 8.815166 3 C s
219 -7.762579 8 C py 344 7.024870 16 H s
Vector 63 Occ=0.000000D+00 E= 1.386878D-01
MO Center= -1.7D-02, -5.2D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.620680 8 C s 314 5.469307 13 H s
304 -5.174119 12 H s 246 4.837045 9 C s
161 -4.587859 6 C py 46 -4.556417 2 C pz
43 -4.484383 2 C s 190 4.292187 7 C py
72 -3.921442 3 C s 133 -3.921372 5 C pz
Vector 64 Occ=0.000000D+00 E= 1.411148D-01
MO Center= 7.7D-02, 5.6D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.664098 8 C s 275 -13.539662 10 C s
159 -12.346732 6 C s 190 9.370675 7 C py
161 -8.359916 6 C py 72 -7.921006 3 C s
189 -7.712030 7 C px 276 -6.950248 10 C px
73 -6.155694 3 C px 188 -5.451044 7 C s
Vector 65 Occ=0.000000D+00 E= 1.488021D-01
MO Center= 3.6D-01, 1.4D+00, 4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.291653 2 C s 246 -21.516084 9 C s
74 16.254894 3 C py 131 15.683030 5 C px
73 14.551760 3 C px 161 13.641220 6 C py
188 13.357392 7 C s 190 -12.391798 7 C py
217 -12.305458 8 C s 324 -9.893268 14 H s
Vector 66 Occ=0.000000D+00 E= 1.563828D-01
MO Center= 9.5D-02, -1.9D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.419207 8 C s 133 6.193536 5 C pz
278 -4.317772 10 C pz 275 4.108545 10 C s
314 3.833847 13 H s 43 -3.339609 2 C s
304 -3.328107 12 H s 248 3.126567 9 C py
159 2.901423 6 C s 75 -2.376663 3 C pz
Vector 67 Occ=0.000000D+00 E= 1.582497D-01
MO Center= -2.2D-01, -3.1D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.979574 2 C pz 304 4.972250 12 H s
314 -4.940522 13 H s 43 4.390235 2 C s
75 -4.347116 3 C pz 246 -3.623855 9 C s
217 3.256022 8 C s 131 3.187950 5 C px
159 -3.193780 6 C s 162 3.023513 6 C pz
Vector 68 Occ=0.000000D+00 E= 1.623579D-01
MO Center= -6.1D-01, -1.0D+00, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.231692 2 C s 246 -13.722381 9 C s
131 12.368865 5 C px 73 8.077504 3 C px
74 6.822968 3 C py 248 -5.983881 9 C py
276 5.949445 10 C px 354 -5.654520 17 H s
44 5.393716 2 C px 72 4.935323 3 C s
Vector 69 Occ=0.000000D+00 E= 1.657674D-01
MO Center= 1.1D+00, 9.6D-01, -6.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.686720 7 C s 246 -15.191215 9 C s
217 -14.598844 8 C s 43 14.232373 2 C s
219 -11.739726 8 C py 189 9.830189 7 C px
73 7.725121 3 C px 130 -7.285079 5 C s
74 6.573458 3 C py 334 -5.879098 15 H s
Vector 70 Occ=0.000000D+00 E= 1.712728D-01
MO Center= 5.7D-01, -5.0D-02, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.944969 9 C s 188 -8.263110 7 C s
219 7.207735 8 C py 217 -6.200548 8 C s
275 6.170219 10 C s 43 -4.932264 2 C s
133 4.374007 5 C pz 191 3.922309 7 C pz
247 3.761734 9 C px 162 -3.565373 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.740223D-01
MO Center= 5.2D-01, 1.9D-01, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.924957 9 C s 43 20.474806 2 C s
217 19.250807 8 C s 188 14.845310 7 C s
275 -14.072504 10 C s 74 13.141860 3 C py
247 -11.271087 9 C px 219 -9.584178 8 C py
159 -9.216497 6 C s 73 7.948377 3 C px
Vector 72 Occ=0.000000D+00 E= 1.792089D-01
MO Center= 2.2D-01, -1.4D+00, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.073428 8 C s 275 -18.420954 10 C s
159 -13.877199 6 C s 364 13.526912 18 H s
248 -12.532822 9 C py 218 -9.512795 8 C px
276 -9.530218 10 C px 277 9.299170 10 C py
130 7.805427 5 C s 354 -7.350672 17 H s
Vector 73 Occ=0.000000D+00 E= 1.864735D-01
MO Center= -3.9D-01, 2.4D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.460746 7 C s 130 42.692632 5 C s
72 32.682122 3 C s 43 -18.408031 2 C s
132 15.895900 5 C py 276 14.996644 10 C px
248 12.835024 9 C py 277 -10.959703 10 C py
159 -10.827123 6 C s 131 10.447513 5 C px
Vector 74 Occ=0.000000D+00 E= 2.006839D-01
MO Center= 3.6D-01, 2.9D-01, -1.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.459484 9 C s 188 -27.562110 7 C s
219 27.573457 8 C py 275 25.945865 10 C s
217 -23.118132 8 C s 248 19.963513 9 C py
189 -13.782000 7 C px 130 -12.680045 5 C s
247 11.714597 9 C px 72 -7.858566 3 C s
Vector 75 Occ=0.000000D+00 E= 2.090277D-01
MO Center= 6.3D-01, -1.0D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 60.462783 5 C s 246 -57.823419 9 C s
72 44.395835 3 C s 131 27.245010 5 C px
43 -25.080361 2 C s 217 24.319484 8 C s
161 22.300987 6 C py 189 21.837384 7 C px
219 -20.759082 8 C py 275 -17.634144 10 C s
Vector 76 Occ=0.000000D+00 E= 2.152282D-01
MO Center= 1.3D+00, 9.2D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.183120 8 C s 159 -22.091499 6 C s
275 -16.261154 10 C s 189 -12.661732 7 C px
72 -11.952965 3 C s 188 -10.587441 7 C s
43 9.167933 2 C s 218 -7.723356 8 C px
246 6.046616 9 C s 161 -5.768404 6 C py
Vector 77 Occ=0.000000D+00 E= 2.204101D-01
MO Center= -3.1D-01, -4.9D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.906208 8 C s 43 32.570311 2 C s
159 -29.398713 6 C s 188 -24.925660 7 C s
131 19.817647 5 C px 74 13.926776 3 C py
189 -12.749377 7 C px 219 12.056195 8 C py
275 -10.588264 10 C s 73 10.031447 3 C px
Vector 78 Occ=0.000000D+00 E= 2.209007D-01
MO Center= 5.7D-02, -2.1D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 63.800912 8 C s 159 -35.250881 6 C s
130 32.271528 5 C s 131 32.403809 5 C px
275 -28.351992 10 C s 188 -26.550489 7 C s
43 19.141577 2 C s 246 -17.931103 9 C s
132 13.278508 5 C py 190 12.626936 7 C py
Vector 79 Occ=0.000000D+00 E= 2.258806D-01
MO Center= -1.5D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.980329 2 C s 131 36.079928 5 C px
74 27.610961 3 C py 188 -27.216593 7 C s
159 -26.352550 6 C s 73 21.391519 3 C px
247 17.124748 9 C px 72 15.681143 3 C s
219 15.373450 8 C py 276 12.726568 10 C px
Vector 80 Occ=0.000000D+00 E= 2.363617D-01
MO Center= 7.0D-02, -1.0D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.931150 5 C s 72 19.629008 3 C s
246 -18.267270 9 C s 217 -15.946986 8 C s
43 -15.386120 2 C s 189 13.385006 7 C px
74 -10.749542 3 C py 131 9.595776 5 C px
159 8.450225 6 C s 219 -7.645697 8 C py
Vector 81 Occ=0.000000D+00 E= 2.626986D-01
MO Center= 9.0D-01, 6.4D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.040047 8 C s 275 -22.592004 10 C s
188 16.424976 7 C s 219 -16.251979 8 C py
246 -15.005443 9 C s 247 -13.978639 9 C px
248 -13.371282 9 C py 190 12.714236 7 C py
160 -10.707893 6 C px 72 -8.975405 3 C s
Vector 82 Occ=0.000000D+00 E= 2.655359D-01
MO Center= 1.2D+00, 1.6D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.001775 7 C s 246 -27.193670 9 C s
219 -22.480420 8 C py 159 17.481188 6 C s
277 15.211213 10 C py 218 14.318455 8 C px
248 -13.709356 9 C py 189 13.346262 7 C px
247 -13.105411 9 C px 130 -12.338156 5 C s
Vector 83 Occ=0.000000D+00 E= 2.703034D-01
MO Center= 2.1D-01, 3.0D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.564213 7 C s 246 -37.906909 9 C s
217 -28.706548 8 C s 43 26.346595 2 C s
219 -21.876982 8 C py 189 18.470406 7 C px
130 -14.559044 5 C s 159 11.988283 6 C s
74 11.546542 3 C py 161 10.014783 6 C py
Vector 84 Occ=0.000000D+00 E= 2.743917D-01
MO Center= -1.1D+00, -7.5D-01, 6.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 42.364187 8 C s 72 -33.137824 3 C s
188 29.850928 7 C s 276 -23.357619 10 C px
73 -22.231073 3 C px 248 -21.505526 9 C py
130 -19.958970 5 C s 161 -19.724641 6 C py
275 -18.608953 10 C s 131 -17.867941 5 C px
Vector 85 Occ=0.000000D+00 E= 2.820083D-01
MO Center= -6.2D-01, -2.4D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.383155 8 C s 248 -10.778181 9 C py
130 10.519967 5 C s 275 -9.333742 10 C s
159 -7.755243 6 C s 43 -7.337262 2 C s
218 -6.632512 8 C px 354 -6.545608 17 H s
188 -5.361131 7 C s 133 -4.240774 5 C pz
Vector 86 Occ=0.000000D+00 E= 2.844527D-01
MO Center= 5.1D-01, 4.8D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.966384 5 C s 246 -22.442386 9 C s
43 -22.326767 2 C s 72 19.876110 3 C s
161 15.259925 6 C py 217 13.362270 8 C s
218 -11.286564 8 C px 219 -10.382100 8 C py
188 -10.187160 7 C s 189 10.043319 7 C px
Vector 87 Occ=0.000000D+00 E= 2.899895D-01
MO Center= 5.8D-01, 1.5D-02, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.974526 7 C s 43 14.092233 2 C s
247 13.852449 9 C px 159 -13.185798 6 C s
73 11.919832 3 C px 276 9.610418 10 C px
72 9.319940 3 C s 218 -9.171971 8 C px
160 8.621186 6 C px 354 -8.190899 17 H s
Vector 88 Occ=0.000000D+00 E= 3.024912D-01
MO Center= -1.5D+00, -6.0D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -43.580983 8 C s 43 42.008249 2 C s
73 24.968631 3 C px 276 23.515275 10 C px
74 21.743003 3 C py 72 19.738001 3 C s
131 18.219811 5 C px 246 -17.972969 9 C s
160 13.861377 6 C px 275 13.816696 10 C s
Vector 89 Occ=0.000000D+00 E= 3.127648D-01
MO Center= -1.5D+00, -5.9D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 29.219002 9 C s 43 -21.637680 2 C s
72 -17.095303 3 C s 131 -16.653454 5 C px
276 -11.105007 10 C px 74 -10.273080 3 C py
161 -9.871558 6 C py 73 -8.627595 3 C px
190 8.665808 7 C py 219 7.743796 8 C py
Vector 90 Occ=0.000000D+00 E= 3.134755D-01
MO Center= -1.9D+00, -9.2D-01, 9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -15.768746 9 C s 43 15.572241 2 C s
72 12.873577 3 C s 131 9.659425 5 C px
130 8.999786 5 C s 276 8.055985 10 C px
46 -6.764107 2 C pz 73 6.666943 3 C px
189 5.644902 7 C px 159 -5.593822 6 C s
Vector 91 Occ=0.000000D+00 E= 3.193556D-01
MO Center= 4.8D-01, 5.4D-01, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -25.834742 5 C s 43 24.606936 2 C s
188 23.727981 7 C s 74 18.518439 3 C py
72 -14.211843 3 C s 190 -13.999127 7 C py
132 -13.612400 5 C py 248 -11.782486 9 C py
218 9.174183 8 C px 73 8.067718 3 C px
Vector 92 Occ=0.000000D+00 E= 3.239716D-01
MO Center= -9.2D-01, -1.2D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.002342 5 C px 188 -14.375780 7 C s
74 14.236517 3 C py 130 13.876407 5 C s
72 12.255690 3 C s 246 -11.586791 9 C s
159 -11.035696 6 C s 160 7.156994 6 C px
190 6.861161 7 C py 276 6.259400 10 C px
Vector 93 Occ=0.000000D+00 E= 3.329705D-01
MO Center= 1.1D+00, 6.7D-01, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.232338 7 C s 248 -23.577486 9 C py
246 -22.855365 9 C s 275 -15.283004 10 C s
219 -13.688598 8 C py 190 -13.522738 7 C py
217 13.366562 8 C s 277 13.284075 10 C py
161 12.167892 6 C py 160 -10.902453 6 C px
Vector 94 Occ=0.000000D+00 E= 3.392148D-01
MO Center= 7.9D-01, 7.3D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.311170 8 C s 159 -23.609074 6 C s
218 -20.727985 8 C px 275 -19.862971 10 C s
72 -18.587732 3 C s 276 -16.825020 10 C px
43 12.348778 2 C s 160 -11.962017 6 C px
190 11.770880 7 C py 189 -10.209220 7 C px
Vector 95 Occ=0.000000D+00 E= 3.523987D-01
MO Center= -1.0D-01, 1.3D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.269391 2 C s 74 25.720626 3 C py
217 -24.218598 8 C s 130 -22.843440 5 C s
73 20.985772 3 C px 161 14.245726 6 C py
132 -13.726803 5 C py 276 13.525215 10 C px
190 -12.907263 7 C py 188 11.607436 7 C s
Vector 96 Occ=0.000000D+00 E= 3.670645D-01
MO Center= -1.3D+00, -6.8D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.134654 8 C s 72 -24.959515 3 C s
276 -17.821032 10 C px 43 -16.306632 2 C s
74 -16.138921 3 C py 160 -15.576663 6 C px
73 -15.333431 3 C px 275 -14.104679 10 C s
188 12.515987 7 C s 161 -11.867450 6 C py
Vector 97 Occ=0.000000D+00 E= 3.760384D-01
MO Center= 4.0D-02, -1.6D-01, -2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.159251 8 C s 159 -10.257654 6 C s
275 -8.009487 10 C s 190 7.840328 7 C py
276 -7.243908 10 C px 131 6.396807 5 C px
248 -6.377825 9 C py 160 -6.237926 6 C px
188 -5.506905 7 C s 72 -5.412560 3 C s
Vector 98 Occ=0.000000D+00 E= 4.018801D-01
MO Center= -5.8D-01, -8.8D-02, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.903142 5 C s 246 -26.247696 9 C s
72 20.406806 3 C s 131 17.063947 5 C px
217 14.188993 8 C s 188 -12.754670 7 C s
14 11.984142 1 O s 159 -11.369323 6 C s
73 9.545915 3 C px 161 8.667400 6 C py
Vector 99 Occ=0.000000D+00 E= 4.103318D-01
MO Center= 3.5D-01, -2.6D-01, 5.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.441778 2 C s 131 25.998608 5 C px
246 -16.979237 9 C s 217 16.551368 8 C s
159 -14.937016 6 C s 74 13.950605 3 C py
275 -10.293745 10 C s 248 -9.254132 9 C py
271 -9.022817 10 C s 161 8.940235 6 C py
Vector 100 Occ=0.000000D+00 E= 4.128376D-01
MO Center= -1.5D+00, -3.0D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.312850 2 C s 130 -33.563966 5 C s
72 -24.141196 3 C s 188 16.752705 7 C s
246 12.896048 9 C s 74 12.573552 3 C py
161 -11.682843 6 C py 73 10.713499 3 C px
189 -8.771506 7 C px 160 -8.080902 6 C px
Vector 101 Occ=0.000000D+00 E= 4.355577D-01
MO Center= 1.3D+00, 5.6D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.088323 7 C s 72 -7.090740 3 C s
130 -6.891021 5 C s 275 -5.761169 10 C s
43 5.656318 2 C s 217 5.649207 8 C s
271 4.956790 10 C s 242 4.864453 9 C s
184 -4.542703 7 C s 155 -4.050384 6 C s
Vector 102 Occ=0.000000D+00 E= 4.366692D-01
MO Center= 1.8D+00, 3.9D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.767444 2 C s 217 -14.697840 8 C s
276 12.071720 10 C px 72 9.704549 3 C s
131 8.871877 5 C px 74 8.769455 3 C py
246 -8.176562 9 C s 73 7.771846 3 C px
160 6.875237 6 C px 218 6.082669 8 C px
Vector 103 Occ=0.000000D+00 E= 4.404202D-01
MO Center= 1.1D+00, 4.2D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.028965 2 C s 217 -4.269637 8 C s
130 -3.054342 5 C s 74 2.608864 3 C py
126 2.615816 5 C s 271 2.371612 10 C s
276 2.327194 10 C px 248 2.210199 9 C py
45 1.851943 2 C py 133 1.755386 5 C pz
Vector 104 Occ=0.000000D+00 E= 4.562698D-01
MO Center= 4.1D-01, 2.1D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.935303 8 C s 131 9.807372 5 C px
246 -8.379010 9 C s 101 7.040044 4 O s
74 -6.586526 3 C py 132 6.346060 5 C py
275 -6.031244 10 C s 130 5.525998 5 C s
155 -5.489610 6 C s 73 -5.340362 3 C px
Vector 105 Occ=0.000000D+00 E= 4.692119D-01
MO Center= -9.0D-01, -8.6D-01, 2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.351218 2 C s 130 -9.101904 5 C s
217 -5.764380 8 C s 74 5.310141 3 C py
68 4.497284 3 C s 46 4.449597 2 C pz
72 -4.353580 3 C s 246 3.953285 9 C s
248 3.599725 9 C py 304 3.611116 12 H s
Vector 106 Occ=0.000000D+00 E= 4.742734D-01
MO Center= -3.9D-01, -3.4D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.945570 9 C s 130 -11.752197 5 C s
72 -10.435668 3 C s 43 10.348170 2 C s
189 -6.940613 7 C px 161 -6.716794 6 C py
219 6.071255 8 C py 184 -5.191126 7 C s
14 -4.818482 1 O s 159 -4.326433 6 C s
Vector 107 Occ=0.000000D+00 E= 4.837674D-01
MO Center= 4.8D-01, 3.2D-01, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.338740 5 C s 43 -25.676031 2 C s
72 21.012755 3 C s 188 -17.005039 7 C s
246 -9.570916 9 C s 160 8.953189 6 C px
189 8.913366 7 C px 74 -8.623955 3 C py
277 -8.221963 10 C py 364 -6.603065 18 H s
Vector 108 Occ=0.000000D+00 E= 4.941093D-01
MO Center= 6.2D-02, 1.1D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.057398 8 C s 43 -17.746568 2 C s
275 -15.535465 10 C s 131 -11.470272 5 C px
74 -11.008124 3 C py 68 -10.866931 3 C s
248 -10.488216 9 C py 276 -9.900450 10 C px
72 -7.666066 3 C s 271 7.671443 10 C s
Vector 109 Occ=0.000000D+00 E= 4.972773D-01
MO Center= 5.1D-01, -4.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.090331 9 C s 271 7.012252 10 C s
72 -6.823458 3 C s 242 -5.849148 9 C s
131 -5.156431 5 C px 130 -4.552743 5 C s
161 -4.568544 6 C py 74 -4.421316 3 C py
218 -3.879047 8 C px 43 -3.847583 2 C s
Vector 110 Occ=0.000000D+00 E= 5.057445D-01
MO Center= 8.0D-01, -4.9D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.820356 9 C s 271 -7.024537 10 C s
217 5.141207 8 C s 213 -4.829779 8 C s
130 3.317498 5 C s 354 3.239654 17 H s
276 -3.203568 10 C px 273 -3.186360 10 C py
243 -2.992043 9 C px 353 2.990173 17 H s
Vector 111 Occ=0.000000D+00 E= 5.137870D-01
MO Center= 1.4D+00, 8.5D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.750062 7 C s 43 12.601140 2 C s
130 -11.880658 5 C s 217 -9.724816 8 C s
74 9.072277 3 C py 132 -7.362929 5 C py
184 -6.580662 7 C s 246 -6.478055 9 C s
155 5.877391 6 C s 213 5.866699 8 C s
Vector 112 Occ=0.000000D+00 E= 5.161571D-01
MO Center= 1.2D+00, -9.1D-03, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.959006 2 C s 188 7.195844 7 C s
39 6.721336 2 C s 217 4.661933 8 C s
248 -4.287480 9 C py 130 -3.593003 5 C s
131 3.060086 5 C px 213 3.034465 8 C s
160 -2.604728 6 C px 184 -2.447888 7 C s
Vector 113 Occ=0.000000D+00 E= 5.180635D-01
MO Center= -1.3D-01, -8.1D-03, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.917911 8 C s 188 -13.485323 7 C s
130 11.618784 5 C s 39 10.456476 2 C s
131 8.600495 5 C px 132 8.586896 5 C py
74 -6.709412 3 C py 73 -6.023233 3 C px
246 5.290139 9 C s 190 5.191125 7 C py
Vector 114 Occ=0.000000D+00 E= 5.269106D-01
MO Center= 9.7D-01, 4.7D-01, -2.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.280792 7 C s 43 5.407052 2 C s
130 -4.099363 5 C s 248 -2.230648 9 C py
74 2.179262 3 C py 72 -2.167814 3 C s
246 -2.109752 9 C s 219 -1.988801 8 C py
39 1.978447 2 C s 184 -1.825974 7 C s
Vector 115 Occ=0.000000D+00 E= 5.579784D-01
MO Center= -2.3D-01, -6.3D-01, -3.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.511402 2 C s 246 -6.936011 9 C s
131 4.810830 5 C px 188 4.668259 7 C s
39 4.391920 2 C s 303 -3.914098 12 H s
73 3.588334 3 C px 68 3.208062 3 C s
219 -3.146379 8 C py 74 2.610989 3 C py
Vector 116 Occ=0.000000D+00 E= 5.646437D-01
MO Center= 6.7D-02, -3.4D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.236571 2 C s 188 7.556765 7 C s
72 -6.685822 3 C s 130 -6.522947 5 C s
217 6.116264 8 C s 160 -4.951570 6 C px
155 -4.552130 6 C s 184 4.412666 7 C s
68 4.354410 3 C s 39 4.125719 2 C s
Vector 117 Occ=0.000000D+00 E= 5.720742D-01
MO Center= -1.1D-01, -6.2D-02, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.578685 3 C s 130 7.799569 5 C s
217 -7.770088 8 C s 43 -7.125241 2 C s
188 -4.701360 7 C s 246 -4.137043 9 C s
161 3.897831 6 C py 275 3.622197 10 C s
160 3.482004 6 C px 189 3.440731 7 C px
Vector 118 Occ=0.000000D+00 E= 5.862658D-01
MO Center= -6.5D-01, -1.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 20.198698 9 C s 72 -19.896715 3 C s
217 18.658226 8 C s 43 18.304547 2 C s
130 -15.917587 5 C s 159 -13.819621 6 C s
189 -13.288830 7 C px 161 -11.106227 6 C py
219 9.998714 8 C py 190 8.391597 7 C py
Vector 119 Occ=0.000000D+00 E= 5.913066D-01
MO Center= 1.0D+00, 3.3D-01, 9.8D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.751792 9 C s 72 -4.049504 3 C s
43 -3.795526 2 C s 217 3.791977 8 C s
131 -3.232061 5 C px 276 -3.130872 10 C px
73 -3.005682 3 C px 74 -2.446302 3 C py
184 2.378900 7 C s 155 -2.336987 6 C s
Vector 120 Occ=0.000000D+00 E= 6.073727D-01
MO Center= 1.3D+00, 4.5D-02, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.071374 8 C s 43 -16.330081 2 C s
213 -14.130621 8 C s 242 12.338896 9 C s
275 -11.857839 10 C s 276 -10.142036 10 C px
248 -9.035369 9 C py 184 8.751522 7 C s
271 -7.690318 10 C s 39 -6.576846 2 C s
Vector 121 Occ=0.000000D+00 E= 6.092943D-01
MO Center= 7.2D-01, -4.8D-02, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.263285 8 C s 43 -4.726834 2 C s
188 3.762845 7 C s 276 -3.500489 10 C px
242 3.123639 9 C s 72 -2.987667 3 C s
131 -2.973090 5 C px 73 -2.821731 3 C px
248 -2.773505 9 C py 275 -2.344333 10 C s
Vector 122 Occ=0.000000D+00 E= 6.151950D-01
MO Center= -1.0D+00, -9.6D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 27.072246 9 C s 130 -18.089999 5 C s
72 -17.101065 3 C s 131 -13.868016 5 C px
219 9.121472 8 C py 161 -9.064828 6 C py
189 -8.957401 7 C px 275 8.991817 10 C s
73 -8.740925 3 C px 276 -8.025041 10 C px
Vector 123 Occ=0.000000D+00 E= 6.188158D-01
MO Center= 5.2D-01, 6.2D-02, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.096350 8 C s 68 14.663283 3 C s
130 11.674475 5 C s 248 -11.242143 9 C py
275 -10.892269 10 C s 276 -10.392778 10 C px
43 -8.820060 2 C s 73 -8.413157 3 C px
131 6.766789 5 C px 188 -6.775916 7 C s
Vector 124 Occ=0.000000D+00 E= 6.248863D-01
MO Center= 1.9D-01, -3.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.752795 2 C s 159 -22.290201 6 C s
131 20.617475 5 C px 217 16.624626 8 C s
74 15.367140 3 C py 73 13.488503 3 C px
188 -13.274959 7 C s 246 -13.232103 9 C s
39 12.317690 2 C s 242 10.520526 9 C s
Vector 125 Occ=0.000000D+00 E= 6.293803D-01
MO Center= 8.2D-01, -1.2D-01, 4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.046368 8 C s 130 10.453137 5 C s
184 8.955205 7 C s 43 -8.723966 2 C s
188 -8.109998 7 C s 39 -6.018736 2 C s
275 -5.692237 10 C s 271 5.343753 10 C s
73 -5.198874 3 C px 190 4.554342 7 C py
Vector 126 Occ=0.000000D+00 E= 6.322178D-01
MO Center= 1.4D+00, 2.8D-01, 1.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.212018 8 C s 159 -18.334696 6 C s
43 17.358477 2 C s 131 13.204912 5 C px
246 -12.170602 9 C s 275 -12.006143 10 C s
213 -11.839184 8 C s 130 10.725342 5 C s
188 -10.560358 7 C s 184 9.679825 7 C s
Vector 127 Occ=0.000000D+00 E= 6.410006D-01
MO Center= 9.3D-01, 2.5D-01, -1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.189181 7 C s 217 7.768543 8 C s
43 7.714964 2 C s 155 6.120649 6 C s
275 -6.018017 10 C s 247 -5.540926 9 C px
130 -5.511978 5 C s 246 -5.290418 9 C s
219 -4.986389 8 C py 213 -4.443518 8 C s
Vector 128 Occ=0.000000D+00 E= 6.423869D-01
MO Center= 1.2D+00, 4.5D-01, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 30.958591 7 C s 219 -15.475439 8 C py
247 -13.325504 9 C px 159 12.892971 6 C s
130 -12.207558 5 C s 72 -10.677740 3 C s
246 -10.034636 9 C s 277 9.935192 10 C py
218 8.533962 8 C px 248 -8.341161 9 C py
Vector 129 Occ=0.000000D+00 E= 6.573404D-01
MO Center= 3.7D-01, -1.1D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.180033 2 C s 131 17.411108 5 C px
159 -9.396770 6 C s 213 8.092484 8 C s
74 8.006164 3 C py 68 -7.663380 3 C s
155 -7.450963 6 C s 73 7.270007 3 C px
246 -7.220834 9 C s 184 6.036545 7 C s
Vector 130 Occ=0.000000D+00 E= 6.658320D-01
MO Center= 1.0D+00, 1.9D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.910635 2 C s 130 -6.623938 5 C s
188 4.834261 7 C s 131 4.710566 5 C px
74 4.029711 3 C py 68 -3.227507 3 C s
73 3.141341 3 C px 72 -2.800212 3 C s
160 -2.693613 6 C px 277 2.479343 10 C py
Vector 131 Occ=0.000000D+00 E= 6.711584D-01
MO Center= 1.7D+00, 1.3D+00, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.624481 8 C s 130 47.726901 5 C s
188 -28.618930 7 C s 218 -23.196286 8 C px
275 -22.692942 10 C s 159 -21.490764 6 C s
131 20.843853 5 C px 43 -19.697439 2 C s
246 -17.025599 9 C s 190 16.220529 7 C py
Vector 132 Occ=0.000000D+00 E= 6.716331D-01
MO Center= 9.2D-01, 3.7D-01, -7.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -5.825008 9 C s 161 5.331734 6 C py
190 -3.548709 7 C py 72 3.226125 3 C s
248 -2.915757 9 C py 155 2.547017 6 C s
74 2.455222 3 C py 131 2.454621 5 C px
324 -2.466331 14 H s 73 2.423715 3 C px
Vector 133 Occ=0.000000D+00 E= 6.759361D-01
MO Center= 1.2D+00, 1.6D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.607025 8 C s 246 -17.705081 9 C s
248 -14.878119 9 C py 275 -13.660716 10 C s
242 11.663552 9 C s 130 10.120422 5 C s
131 10.142790 5 C px 184 -9.631936 7 C s
219 -8.993262 8 C py 276 -7.292188 10 C px
Vector 134 Occ=0.000000D+00 E= 6.779553D-01
MO Center= 6.4D-01, 8.1D-01, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 22.803857 9 C s 188 -19.353671 7 C s
43 -19.203206 2 C s 190 17.748473 7 C py
161 -17.277157 6 C py 248 12.730033 9 C py
277 -12.772213 10 C py 132 12.195372 5 C py
74 -11.782294 3 C py 217 10.162924 8 C s
Vector 135 Occ=0.000000D+00 E= 6.935345D-01
MO Center= 4.0D-01, -4.8D-02, 7.9D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.644780 2 C s 130 -9.274630 5 C s
73 5.744319 3 C px 217 -5.427763 8 C s
74 4.957001 3 C py 188 3.773787 7 C s
276 3.755983 10 C px 45 3.020086 2 C py
44 2.832227 2 C px 313 -2.621468 13 H s
Vector 136 Occ=0.000000D+00 E= 7.079381D-01
MO Center= 2.3D-01, 2.1D-01, 4.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.807871 2 C s 74 11.527884 3 C py
271 -8.369369 10 C s 155 7.976560 6 C s
159 -7.942588 6 C s 131 7.821184 5 C px
73 7.055318 3 C px 130 -6.315374 5 C s
132 -5.282563 5 C py 126 -4.703062 5 C s
Vector 137 Occ=0.000000D+00 E= 7.152885D-01
MO Center= 7.1D-01, 1.7D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.628960 9 C s 131 -11.938981 5 C px
126 9.792406 5 C s 43 -9.346604 2 C s
39 -8.635235 2 C s 242 -8.016205 9 C s
72 -6.927338 3 C s 74 -6.303144 3 C py
248 6.243259 9 C py 155 5.247909 6 C s
Vector 138 Occ=0.000000D+00 E= 7.305707D-01
MO Center= -3.1D-01, -2.2D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.454971 3 C s 126 -14.552242 5 C s
39 -10.690151 2 C s 271 10.029465 10 C s
188 -8.224786 7 C s 14 7.252932 1 O s
217 6.766953 8 C s 130 6.664817 5 C s
184 6.532972 7 C s 213 -5.360455 8 C s
Vector 139 Occ=0.000000D+00 E= 7.433822D-01
MO Center= 6.3D-01, 1.9D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.326812 2 C s 131 3.255800 5 C px
246 -2.245030 9 C s 74 1.989850 3 C py
126 -1.974763 5 C s 46 -1.843973 2 C pz
73 1.678810 3 C px 213 1.623113 8 C s
42 -1.594360 2 C pz 72 1.479587 3 C s
Vector 140 Occ=0.000000D+00 E= 7.664545D-01
MO Center= 1.5D-01, 7.8D-02, 7.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.004811 2 C s 131 3.773648 5 C px
126 -3.230758 5 C s 72 3.189498 3 C s
213 3.151934 8 C s 246 -3.053023 9 C s
73 2.885348 3 C px 155 2.776913 6 C s
74 2.633462 3 C py 68 -2.552156 3 C s
Vector 141 Occ=0.000000D+00 E= 7.713671D-01
MO Center= 1.6D+00, 5.4D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.009048 6 C s 184 -14.030500 7 C s
271 13.913769 10 C s 126 -12.610251 5 C s
242 -11.746291 9 C s 213 11.433154 8 C s
218 -5.686482 8 C px 275 -5.248390 10 C s
190 5.043664 7 C py 214 -4.972809 8 C px
Vector 142 Occ=0.000000D+00 E= 7.788353D-01
MO Center= 1.2D+00, 1.8D-01, -8.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.029968 9 C s 188 -12.428590 7 C s
39 10.038379 2 C s 217 8.556044 8 C s
215 -7.905210 8 C py 43 -7.782407 2 C s
219 7.279327 8 C py 242 -7.281042 9 C s
185 7.164594 7 C px 190 7.131673 7 C py
Vector 143 Occ=0.000000D+00 E= 7.920272D-01
MO Center= 7.1D-01, 1.7D-01, 2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.488674 3 C s 217 -13.260977 8 C s
39 -10.617628 2 C s 130 10.529177 5 C s
188 -10.220036 7 C s 276 7.577496 10 C px
161 6.848277 6 C py 275 6.542069 10 C s
127 -6.078250 5 C px 160 6.055440 6 C px
Vector 144 Occ=0.000000D+00 E= 7.998592D-01
MO Center= -4.1D-01, -2.6D-02, 7.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.631033 2 C s 74 4.084062 3 C py
185 3.850005 7 C px 219 3.468904 8 C py
271 -3.486092 10 C s 130 -3.301082 5 C s
215 -3.245195 8 C py 188 -3.144465 7 C s
159 -3.071411 6 C s 272 -3.061902 10 C px
Vector 145 Occ=0.000000D+00 E= 8.145605D-01
MO Center= -3.4D-01, -9.2D-02, -4.2D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.885374 2 C s 43 -6.582436 2 C s
217 5.537855 8 C s 70 5.085468 3 C py
74 -5.033868 3 C py 271 5.041696 10 C s
188 4.908104 7 C s 73 -4.480661 3 C px
276 -3.982685 10 C px 72 -3.522857 3 C s
Vector 146 Occ=0.000000D+00 E= 8.519987D-01
MO Center= -7.5D-02, -3.2D-01, 6.9D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.451495 5 C py 272 -8.699239 10 C px
39 8.307419 2 C s 43 8.218985 2 C s
130 -7.267551 5 C s 155 -7.167634 6 C s
14 -5.629381 1 O s 242 5.311023 9 C s
156 5.273347 6 C px 188 4.227527 7 C s
Vector 147 Occ=0.000000D+00 E= 8.651432D-01
MO Center= 7.2D-01, -1.2D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.142351 8 C s 126 19.065154 5 C s
39 18.170288 2 C s 68 -15.264943 3 C s
43 -9.699979 2 C s 276 -8.826315 10 C px
73 -8.516302 3 C px 74 -7.943972 3 C py
272 7.015455 10 C px 160 -6.547315 6 C px
Vector 148 Occ=0.000000D+00 E= 9.210416D-01
MO Center= 4.3D-02, -4.1D-01, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.287607 6 C s 128 6.077581 5 C py
271 6.034870 10 C s 157 3.153804 6 C py
126 -3.117456 5 C s 69 3.075185 3 C px
186 -2.852751 7 C py 101 2.768288 4 O s
70 -2.599362 3 C py 273 2.342092 10 C py
Vector 149 Occ=0.000000D+00 E= 9.343977D-01
MO Center= 1.4D+00, 4.7D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.634781 10 C s 155 -9.012613 6 C s
273 7.129057 10 C py 128 7.023727 5 C py
157 6.906998 6 C py 186 -6.661989 7 C py
244 -5.589190 9 C py 242 -5.332933 9 C s
246 -4.756954 9 C s 72 4.643094 3 C s
Vector 150 Occ=0.000000D+00 E= 9.415751D-01
MO Center= 3.1D-01, 6.2D-02, 4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.591782 5 C py 271 8.178490 10 C s
155 -7.718824 6 C s 70 -5.522196 3 C py
131 4.387641 5 C px 101 4.214714 4 O s
246 -4.226229 9 C s 72 4.038947 3 C s
130 3.793518 5 C s 127 -3.540342 5 C px
Vector 151 Occ=0.000000D+00 E= 9.446399D-01
MO Center= 5.0D-02, -4.1D-01, -3.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.835610 5 C py 155 -8.343725 6 C s
271 7.630512 10 C s 217 -5.866068 8 C s
70 -4.818324 3 C py 72 3.917767 3 C s
126 -3.761679 5 C s 39 -3.497216 2 C s
276 3.510060 10 C px 69 3.390577 3 C px
Vector 152 Occ=0.000000D+00 E= 9.575423D-01
MO Center= -3.9D-02, -3.5D-02, 4.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.567131 5 C s 246 -11.588373 9 C s
131 10.352764 5 C px 72 9.868118 3 C s
68 -7.726284 3 C s 188 -7.383528 7 C s
127 -6.902159 5 C px 242 -5.553887 9 C s
69 -4.850283 3 C px 132 4.666689 5 C py
Vector 153 Occ=0.000000D+00 E= 9.831257D-01
MO Center= -6.9D-02, -3.9D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.132633 10 C s 188 -7.438584 7 C s
128 6.482109 5 C py 213 5.627382 8 C s
132 5.453666 5 C py 277 -5.206602 10 C py
248 5.058949 9 C py 126 4.778215 5 C s
276 4.492966 10 C px 242 -4.067083 9 C s
Vector 154 Occ=0.000000D+00 E= 9.905498D-01
MO Center= 3.3D-02, -1.4D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.607092 9 C s 213 7.112968 8 C s
43 -7.056390 2 C s 39 -6.443285 2 C s
217 5.811714 8 C s 246 5.431421 9 C s
271 5.395496 10 C s 131 -5.311504 5 C px
214 -5.161315 8 C px 72 -4.254049 3 C s
Vector 155 Occ=0.000000D+00 E= 1.006056D+00
MO Center= -8.2D-02, -2.4D-01, -3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.719785 8 C s 190 3.010878 7 C py
161 -2.841483 6 C py 39 2.798310 2 C s
132 2.760656 5 C py 72 -2.417686 3 C s
246 2.371394 9 C s 277 -2.280449 10 C py
69 2.095502 3 C px 101 2.011439 4 O s
Vector 156 Occ=0.000000D+00 E= 1.009393D+00
MO Center= 1.0D+00, 2.3D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.507959 3 C s 39 3.460707 2 C s
242 3.384272 9 C s 213 -3.114717 8 C s
131 2.910322 5 C px 43 2.608991 2 C s
132 2.477039 5 C py 214 2.228053 8 C px
10 2.039412 1 O s 101 2.045196 4 O s
Vector 157 Occ=0.000000D+00 E= 1.036500D+00
MO Center= -7.3D-01, -8.3D-03, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.797124 2 C s 39 8.709392 2 C s
128 -8.545951 5 C py 70 7.460033 3 C py
127 7.115500 5 C px 155 7.064046 6 C s
72 6.632327 3 C s 271 -6.609667 10 C s
217 -6.073961 8 C s 246 -6.023282 9 C s
Vector 158 Occ=0.000000D+00 E= 1.040630D+00
MO Center= 4.4D-01, 6.7D-01, -7.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.375675 2 C s 43 6.751599 2 C s
128 -6.374441 5 C py 70 5.356176 3 C py
271 -4.946004 10 C s 246 -4.607650 9 C s
155 4.579023 6 C s 72 4.525229 3 C s
127 4.532963 5 C px 131 3.960101 5 C px
Vector 159 Occ=0.000000D+00 E= 1.051828D+00
MO Center= 9.4D-01, -3.4D-01, -1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.180480 2 C s 271 -5.160785 10 C s
130 -5.127990 5 C s 39 4.985142 2 C s
213 -4.323856 8 C s 242 3.935897 9 C s
188 3.293233 7 C s 72 -3.223646 3 C s
184 2.975715 7 C s 126 2.821030 5 C s
Vector 160 Occ=0.000000D+00 E= 1.070149D+00
MO Center= -6.0D-01, -2.1D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.850795 5 C s 155 -9.816593 6 C s
72 -7.257435 3 C s 130 -7.258429 5 C s
43 6.777016 2 C s 68 -6.536130 3 C s
213 -5.812256 8 C s 101 4.904931 4 O s
246 4.620454 9 C s 184 4.551300 7 C s
Vector 161 Occ=0.000000D+00 E= 1.077262D+00
MO Center= 2.4D-01, 1.7D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.172734 5 C s 72 13.706304 3 C s
242 -11.819739 9 C s 188 -10.280302 7 C s
246 -10.002079 9 C s 68 -8.515492 3 C s
184 -8.281549 7 C s 131 7.210223 5 C px
69 -5.764010 3 C px 161 5.732177 6 C py
Vector 162 Occ=0.000000D+00 E= 1.081021D+00
MO Center= -3.8D-01, -3.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.402444 5 C s 72 12.996476 3 C s
43 -10.100616 2 C s 126 -9.001920 5 C s
246 -9.026112 9 C s 155 8.421101 6 C s
213 8.258901 8 C s 271 7.642060 10 C s
242 -6.593182 9 C s 188 -6.370529 7 C s
Vector 163 Occ=0.000000D+00 E= 1.099798D+00
MO Center= 7.4D-01, -2.2D-01, -3.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.391410 6 C s 271 -6.469054 10 C s
128 -6.155309 5 C py 68 -5.936876 3 C s
69 -5.054863 3 C px 126 4.682198 5 C s
242 4.630311 9 C s 184 -4.479907 7 C s
127 -4.396572 5 C px 43 -3.964532 2 C s
Vector 164 Occ=0.000000D+00 E= 1.103449D+00
MO Center= -2.2D-01, -2.7D-02, 7.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.347228 2 C s 126 -8.800701 5 C s
127 8.159270 5 C px 68 7.770315 3 C s
131 7.455813 5 C px 39 7.107154 2 C s
69 6.562938 3 C px 14 -4.961365 1 O s
74 3.976152 3 C py 159 -3.240774 6 C s
Vector 165 Occ=0.000000D+00 E= 1.113442D+00
MO Center= -7.9D-02, -1.8D-01, -3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.547397 10 C s 131 -6.859727 5 C px
72 -6.336586 3 C s 127 -6.342274 5 C px
43 -5.997991 2 C s 130 -5.463445 5 C s
246 5.354090 9 C s 39 -5.130735 2 C s
68 -4.483549 3 C s 188 4.124946 7 C s
Vector 166 Occ=0.000000D+00 E= 1.120152D+00
MO Center= -5.5D-01, 4.3D-01, 1.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 20.680616 10 C s 127 -17.621858 5 C px
155 15.530187 6 C s 213 14.036555 8 C s
242 -13.986948 9 C s 43 -13.681645 2 C s
68 -13.689335 3 C s 184 -10.717604 7 C s
74 -10.638092 3 C py 273 10.538972 10 C py
Vector 167 Occ=0.000000D+00 E= 1.127395D+00
MO Center= -8.4D-01, 4.4D-01, 2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.471019 6 C s 184 -11.335145 7 C s
242 -11.387563 9 C s 213 10.895979 8 C s
43 -10.313054 2 C s 271 8.440272 10 C s
68 -7.576561 3 C s 246 7.533891 9 C s
127 -7.463772 5 C px 74 -6.928413 3 C py
Vector 168 Occ=0.000000D+00 E= 1.138480D+00
MO Center= 2.8D-01, -2.0D-03, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.969861 9 C s 126 23.022659 5 C s
184 21.499929 7 C s 155 -21.177527 6 C s
213 -20.795607 8 C s 271 -15.348048 10 C s
214 10.106932 8 C px 217 -9.941704 8 C s
186 -9.792903 7 C py 243 -8.034751 9 C px
Vector 169 Occ=0.000000D+00 E= 1.149448D+00
MO Center= -1.1D+00, -2.2D-01, -7.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.425051 5 C s 68 -6.703150 3 C s
155 -4.177724 6 C s 184 3.856946 7 C s
271 -3.756570 10 C s 69 -3.379263 3 C px
242 3.286773 9 C s 10 2.294156 1 O s
157 2.238405 6 C py 39 -2.112964 2 C s
Vector 170 Occ=0.000000D+00 E= 1.154069D+00
MO Center= -1.1D+00, -6.0D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -21.365908 7 C s 155 20.412022 6 C s
43 20.074854 2 C s 213 19.785922 8 C s
242 -18.117393 9 C s 271 17.875394 10 C s
126 -15.021378 5 C s 130 -14.972469 5 C s
186 9.369375 7 C py 127 -9.072074 5 C px
Vector 171 Occ=0.000000D+00 E= 1.162776D+00
MO Center= -5.5D-01, -6.5D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.288728 10 C s 68 11.432166 3 C s
126 -9.882443 5 C s 217 -8.841464 8 C s
184 -8.609009 7 C s 39 -8.035864 2 C s
242 -6.766146 9 C s 155 6.392063 6 C s
188 6.033956 7 C s 273 6.005361 10 C py
Vector 172 Occ=0.000000D+00 E= 1.174891D+00
MO Center= 1.0D+00, -3.5D-01, -6.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.882677 8 C s 43 -8.774299 2 C s
184 -8.501382 7 C s 271 7.860046 10 C s
276 -7.553902 10 C px 275 -7.073257 10 C s
72 -6.703830 3 C s 73 -6.468634 3 C px
74 -6.415412 3 C py 126 -6.011532 5 C s
Vector 173 Occ=0.000000D+00 E= 1.177997D+00
MO Center= -8.3D-01, -6.8D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.995658 5 C s 271 -18.536332 10 C s
184 15.570674 7 C s 155 -15.355442 6 C s
213 -14.551978 8 C s 39 -11.220631 2 C s
242 11.200686 9 C s 127 11.134934 5 C px
273 -9.273178 10 C py 157 6.364806 6 C py
Vector 174 Occ=0.000000D+00 E= 1.202817D+00
MO Center= 3.9D-01, 4.5D-01, -2.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.931035 7 C s 271 -17.149219 10 C s
127 13.162767 5 C px 68 12.652518 3 C s
130 12.605972 5 C s 242 12.558038 9 C s
155 -11.847524 6 C s 188 -10.916031 7 C s
156 -9.574494 6 C px 72 8.115043 3 C s
Vector 175 Occ=0.000000D+00 E= 1.220569D+00
MO Center= -1.9D-01, 3.1D-01, 8.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.255721 9 C s 155 10.143835 6 C s
130 -9.124084 5 C s 217 -7.844370 8 C s
128 -6.950068 5 C py 184 6.775655 7 C s
68 -6.627576 3 C s 39 6.562781 2 C s
219 6.445658 8 C py 126 6.022958 5 C s
Vector 176 Occ=0.000000D+00 E= 1.222778D+00
MO Center= -6.3D-01, -4.7D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.050584 8 C s 43 10.009786 2 C s
242 -9.309878 9 C s 126 -8.450759 5 C s
155 5.762704 6 C s 130 -5.626793 5 C s
74 5.273351 3 C py 244 -4.838327 9 C py
215 -4.232021 8 C py 127 -4.193302 5 C px
Vector 177 Occ=0.000000D+00 E= 1.224631D+00
MO Center= -2.3D-01, -4.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.275852 8 C s 126 -14.832206 5 C s
184 -7.482076 7 C s 217 6.043985 8 C s
214 -5.838155 8 C px 242 -5.850617 9 C s
244 -5.091949 9 C py 186 4.711481 7 C py
43 4.676540 2 C s 131 4.068157 5 C px
Vector 178 Occ=0.000000D+00 E= 1.245815D+00
MO Center= -1.7D-01, -5.0D-01, 1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.070259 8 C s 213 -7.056752 8 C s
43 4.749288 2 C s 126 4.743004 5 C s
159 -4.317513 6 C s 157 4.129352 6 C py
68 4.102585 3 C s 275 -3.909314 10 C s
72 -3.867249 3 C s 10 3.491519 1 O s
Vector 179 Occ=0.000000D+00 E= 1.255958D+00
MO Center= 3.1D-01, 3.2D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.219073 2 C s 184 -7.379551 7 C s
246 -6.187956 9 C s 217 5.846402 8 C s
271 4.540785 10 C s 219 -4.188124 8 C py
275 -4.151056 10 C s 74 -3.938037 3 C py
188 3.934304 7 C s 247 -3.802095 9 C px
Vector 180 Occ=0.000000D+00 E= 1.260612D+00
MO Center= -4.9D-01, -3.5D-01, 9.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.940828 2 C s 217 12.149695 8 C s
68 11.575256 3 C s 242 -9.283898 9 C s
159 -7.133050 6 C s 72 -6.982632 3 C s
131 6.849360 5 C px 189 -6.185049 7 C px
246 5.524715 9 C s 185 5.322572 7 C px
Vector 181 Occ=0.000000D+00 E= 1.288072D+00
MO Center= 7.8D-01, 1.9D-01, 2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.807185 2 C s 126 7.664350 5 C s
155 6.604017 6 C s 271 -6.618422 10 C s
68 -6.014042 3 C s 246 -5.935739 9 C s
74 5.876581 3 C py 184 -5.717339 7 C s
217 -5.718375 8 C s 272 5.238870 10 C px
Vector 182 Occ=0.000000D+00 E= 1.291253D+00
MO Center= 5.9D-01, 9.4D-02, -7.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.692851 5 C s 217 -9.965068 8 C s
271 -9.217934 10 C s 242 6.791940 9 C s
273 -4.037975 10 C py 275 3.913513 10 C s
43 3.743543 2 C s 128 -3.551148 5 C py
69 -3.513993 3 C px 188 3.338455 7 C s
Vector 183 Occ=0.000000D+00 E= 1.301689D+00
MO Center= 3.0D-01, 2.6D-01, -4.1D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.594670 5 C s 271 -15.756193 10 C s
68 14.149321 3 C s 217 -10.799972 8 C s
155 -10.216064 6 C s 159 9.232443 6 C s
43 -8.059231 2 C s 127 6.638923 5 C px
275 6.131983 10 C s 213 6.078729 8 C s
Vector 184 Occ=0.000000D+00 E= 1.315918D+00
MO Center= 1.1D+00, 7.7D-02, -8.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.992317 2 C s 97 -6.673829 4 O s
43 5.769217 2 C s 70 5.210801 3 C py
128 -4.275286 5 C py 68 -3.906002 3 C s
69 -3.737173 3 C px 242 -3.652939 9 C s
217 3.549746 8 C s 272 3.218201 10 C px
Vector 185 Occ=0.000000D+00 E= 1.334744D+00
MO Center= 4.0D-01, 3.1D-01, 3.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.168376 6 C s 215 -4.171009 8 C py
242 -3.840624 9 C s 185 3.548604 7 C px
43 3.484534 2 C s 188 -3.277411 7 C s
271 -3.221714 10 C s 213 3.032471 8 C s
244 -2.985804 9 C py 246 2.644430 9 C s
Vector 186 Occ=0.000000D+00 E= 1.335457D+00
MO Center= 1.6D+00, 1.6D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.684778 5 C s 242 10.118691 9 C s
271 -9.779397 10 C s 131 7.977664 5 C px
72 7.646314 3 C s 246 -7.370872 9 C s
188 -4.856209 7 C s 217 4.575807 8 C s
277 -3.971349 10 C py 189 3.710021 7 C px
Vector 187 Occ=0.000000D+00 E= 1.339723D+00
MO Center= 4.9D-01, 1.5D-01, -5.9D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.467745 9 C s 43 -9.766939 2 C s
242 -9.654678 9 C s 215 -7.820881 8 C py
271 -7.797336 10 C s 188 -7.166260 7 C s
73 -6.995899 3 C px 68 6.707212 3 C s
217 6.733741 8 C s 184 6.689351 7 C s
Vector 188 Occ=0.000000D+00 E= 1.347476D+00
MO Center= 9.3D-01, 2.7D-01, -6.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.652008 6 C s 43 12.178031 2 C s
242 -11.380241 9 C s 217 -10.398732 8 C s
213 9.596392 8 C s 131 8.786718 5 C px
72 8.522901 3 C s 271 7.983085 10 C s
184 7.458712 7 C s 276 7.419745 10 C px
Vector 189 Occ=0.000000D+00 E= 1.363459D+00
MO Center= 8.3D-01, 2.8D-01, 1.5D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.494948 7 C s 155 -10.603991 6 C s
242 -10.037042 9 C s 185 -9.020100 7 C px
43 -8.669695 2 C s 272 8.608059 10 C px
243 7.809704 9 C px 156 -7.644000 6 C px
215 6.879783 8 C py 271 6.595642 10 C s
Vector 190 Occ=0.000000D+00 E= 1.374617D+00
MO Center= 1.2D+00, 3.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.510676 5 C s 188 4.447049 7 C s
272 3.883104 10 C px 242 -3.792637 9 C s
43 -3.540519 2 C s 185 -3.299726 7 C px
243 3.285334 9 C px 159 3.225670 6 C s
215 3.094861 8 C py 219 -3.063020 8 C py
Vector 191 Occ=0.000000D+00 E= 1.380184D+00
MO Center= 1.0D+00, 2.5D-01, -6.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.647648 5 C s 242 -6.620969 9 C s
184 -6.014155 7 C s 217 -5.919201 8 C s
213 5.223827 8 C s 246 4.765172 9 C s
214 -3.673282 8 C px 275 3.602621 10 C s
271 3.299721 10 C s 218 -3.128585 8 C px
Vector 192 Occ=0.000000D+00 E= 1.387907D+00
MO Center= 8.3D-01, 1.2D-01, -6.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.561615 7 C s 217 4.723126 8 C s
242 4.472955 9 C s 155 -3.724294 6 C s
213 -3.479687 8 C s 214 3.107924 8 C px
248 -2.346633 9 C py 130 2.222692 5 C s
186 -2.142129 7 C py 275 -2.046455 10 C s
Vector 193 Occ=0.000000D+00 E= 1.399355D+00
MO Center= 5.2D-01, 4.3D-01, -1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.868062 5 C s 155 -7.686981 6 C s
213 -7.647309 8 C s 68 -7.312812 3 C s
188 -7.012326 7 C s 271 7.039945 10 C s
157 5.882621 6 C py 242 -4.442390 9 C s
247 4.452973 9 C px 186 -4.307681 7 C py
Vector 194 Occ=0.000000D+00 E= 1.404610D+00
MO Center= 1.3D-01, -4.9D-02, 6.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.586402 7 C s 246 8.372647 9 C s
97 -7.442070 4 O s 69 -6.578051 3 C px
213 -5.871293 8 C s 219 5.860728 8 C py
68 5.783064 3 C s 70 5.580427 3 C py
189 -5.229692 7 C px 242 4.959444 9 C s
Vector 195 Occ=0.000000D+00 E= 1.418143D+00
MO Center= 1.4D+00, 1.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.238463 8 C s 271 15.820008 10 C s
184 -14.703118 7 C s 242 -13.495183 9 C s
246 7.488925 9 C s 161 -6.052534 6 C py
72 -5.994708 3 C s 214 -5.654751 8 C px
243 5.513043 9 C px 244 -4.942506 9 C py
Vector 196 Occ=0.000000D+00 E= 1.422072D+00
MO Center= 1.7D-01, -1.9D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.188766 6 C s 213 13.215097 8 C s
242 -11.843879 9 C s 184 -10.786126 7 C s
43 9.140357 2 C s 130 -7.615418 5 C s
68 -7.345339 3 C s 185 6.909787 7 C px
156 6.380827 6 C px 215 -5.947414 8 C py
Vector 197 Occ=0.000000D+00 E= 1.437564D+00
MO Center= -1.1D-01, 9.5D-02, 5.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 20.548062 5 C py 155 -15.684825 6 C s
157 13.068593 6 C py 272 -10.998003 10 C px
184 8.742365 7 C s 215 -7.392548 8 C py
185 7.353855 7 C px 126 6.791869 5 C s
213 -6.646166 8 C s 97 6.612518 4 O s
Vector 198 Occ=0.000000D+00 E= 1.445406D+00
MO Center= -1.1D+00, -1.3D+00, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.594208 2 C s 217 -5.245421 8 C s
130 -4.446579 5 C s 73 4.374284 3 C px
155 4.038036 6 C s 243 -4.036808 9 C px
74 3.967738 3 C py 185 3.773188 7 C px
272 -3.727187 10 C px 215 -3.689809 8 C py
Vector 199 Occ=0.000000D+00 E= 1.486662D+00
MO Center= 6.1D-01, -1.3D-01, -1.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 26.508360 5 C s 271 -18.417023 10 C s
155 -14.563239 6 C s 68 -11.928958 3 C s
242 11.190635 9 C s 184 10.860514 7 C s
217 -9.017201 8 C s 273 -7.187198 10 C py
130 -6.670900 5 C s 275 5.913225 10 C s
Vector 200 Occ=0.000000D+00 E= 1.495204D+00
MO Center= -9.2D-02, -2.2D-01, 4.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.637805 10 C s 130 12.700391 5 C s
217 10.963644 8 C s 188 -10.768241 7 C s
126 -10.030618 5 C s 213 9.887544 8 C s
242 -9.780371 9 C s 155 9.565494 6 C s
131 8.348858 5 C px 68 7.371982 3 C s
Vector 201 Occ=0.000000D+00 E= 1.509431D+00
MO Center= -1.2D+00, -1.2D+00, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.812610 5 C s 39 14.302255 2 C s
43 13.691447 2 C s 271 -12.662043 10 C s
155 -10.859196 6 C s 184 9.659940 7 C s
242 8.695727 9 C s 68 -8.264897 3 C s
217 7.974008 8 C s 213 -6.513914 8 C s
Vector 202 Occ=0.000000D+00 E= 1.526945D+00
MO Center= -3.3D-01, -6.1D-02, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.368692 6 C s 184 -8.854092 7 C s
188 8.550373 7 C s 246 -8.011057 9 C s
248 -7.031294 9 C py 10 -5.709296 1 O s
219 -5.383059 8 C py 213 5.250142 8 C s
40 -5.071466 2 C px 277 5.014635 10 C py
Vector 203 Occ=0.000000D+00 E= 1.536711D+00
MO Center= 2.2D+00, 5.8D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.905435 8 C s 130 25.695253 5 C s
159 -15.986472 6 C s 275 -15.686825 10 C s
188 -15.117728 7 C s 213 -13.086489 8 C s
218 -12.617134 8 C px 131 12.414651 5 C px
184 10.676126 7 C s 246 -10.538484 9 C s
Vector 204 Occ=0.000000D+00 E= 1.544668D+00
MO Center= -8.2D-02, -7.0D-01, 4.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.776364 9 C s 271 -13.198792 10 C s
155 -11.578508 6 C s 213 -11.600769 8 C s
126 10.091128 5 C s 184 8.043448 7 C s
128 7.452599 5 C py 97 5.931474 4 O s
39 5.865079 2 C s 70 -5.595941 3 C py
Vector 205 Occ=0.000000D+00 E= 1.563935D+00
MO Center= 9.1D-01, 4.6D-01, 6.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.735043 2 C s 246 -12.430336 9 C s
155 11.612066 6 C s 131 9.220621 5 C px
184 -8.647687 7 C s 74 7.574001 3 C py
161 7.098524 6 C py 73 5.867879 3 C px
190 -5.881489 7 C py 126 -5.304895 5 C s
Vector 206 Occ=0.000000D+00 E= 1.573150D+00
MO Center= 7.8D-01, 5.2D-01, -1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.480880 6 C s 43 9.535868 2 C s
246 -9.537054 9 C s 188 9.271802 7 C s
184 -8.991445 7 C s 271 -8.464356 10 C s
128 -8.027717 5 C py 190 -8.043379 7 C py
217 -6.696688 8 C s 74 6.644820 3 C py
Vector 207 Occ=0.000000D+00 E= 1.595905D+00
MO Center= -2.2D-01, -4.3D-02, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.674130 10 C s 43 10.402715 2 C s
128 9.961873 5 C py 126 -7.464682 5 C s
131 6.629192 5 C px 159 -5.539788 6 C s
188 -5.526634 7 C s 272 -5.009903 10 C px
97 4.613422 4 O s 73 4.540708 3 C px
Vector 208 Occ=0.000000D+00 E= 1.610452D+00
MO Center= 5.6D-01, -1.8D-02, -7.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.175777 2 C s 126 -6.700192 5 C s
271 6.686750 10 C s 131 4.717106 5 C px
73 4.644154 3 C px 128 4.278894 5 C py
74 3.781488 3 C py 159 -3.247573 6 C s
246 -3.205507 9 C s 276 3.078501 10 C px
Vector 209 Occ=0.000000D+00 E= 1.637733D+00
MO Center= -1.6D+00, -8.1D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.177051 2 C s 68 -13.001515 3 C s
126 12.995427 5 C s 217 10.924825 8 C s
35 -8.109681 2 C s 130 7.592286 5 C s
43 -6.705531 2 C s 155 -6.716397 6 C s
58 -5.954904 2 C dzz 97 -5.731067 4 O s
Vector 210 Occ=0.000000D+00 E= 1.689922D+00
MO Center= -2.1D-03, 6.6D-03, 4.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.624792 2 C s 126 -7.151196 5 C s
188 -5.173230 7 C s 69 4.515669 3 C px
155 4.452342 6 C s 277 -4.301880 10 C py
43 4.176900 2 C s 218 -4.082314 8 C px
130 4.061382 5 C s 159 -3.968960 6 C s
Vector 211 Occ=0.000000D+00 E= 1.701968D+00
MO Center= 3.8D-01, 2.2D-01, -1.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.892953 5 C s 43 -11.984008 2 C s
130 8.474618 5 C s 68 -7.025102 3 C s
69 -6.469977 3 C px 271 -6.344980 10 C s
155 -6.222779 6 C s 184 6.224298 7 C s
213 -5.897329 8 C s 242 5.631186 9 C s
Vector 212 Occ=0.000000D+00 E= 1.742003D+00
MO Center= 1.2D+00, 3.7D-01, -8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.083790 2 C s 188 -3.777251 7 C s
246 3.497346 9 C s 219 3.411274 8 C py
242 3.239343 9 C s 247 3.044981 9 C px
273 -2.936683 10 C py 155 -2.823971 6 C s
362 -2.823720 18 H s 352 -2.803356 17 H s
Vector 213 Occ=0.000000D+00 E= 1.777186D+00
MO Center= 8.8D-02, -4.3D-01, 3.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.154962 2 C s 271 -9.985492 10 C s
127 6.188163 5 C px 242 5.369483 9 C s
126 5.326375 5 C s 70 4.698336 3 C py
128 -4.545014 5 C py 273 -4.301019 10 C py
35 -3.323933 2 C s 68 -3.091917 3 C s
Vector 214 Occ=0.000000D+00 E= 1.803547D+00
MO Center= -1.9D+00, -2.1D-01, 2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.849959 5 C s 271 -3.260178 10 C s
242 2.243475 9 C s 68 -2.213941 3 C s
142 -1.535556 5 C dxz 43 -1.268333 2 C s
84 -1.270022 3 C dxz 86 -1.265232 3 C dyz
273 -1.239860 10 C py 184 1.206289 7 C s
Vector 215 Occ=0.000000D+00 E= 1.873459D+00
MO Center= 1.2D+00, 6.1D-01, -9.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.144842 2 C s 43 5.057188 2 C s
246 -4.250875 9 C s 128 3.957569 5 C py
69 3.652905 3 C px 215 -3.588545 8 C py
185 3.425779 7 C px 141 -3.315339 5 C dxy
272 -3.271220 10 C px 286 3.112250 10 C dxy
Vector 216 Occ=0.000000D+00 E= 1.900628D+00
MO Center= -1.6D+00, -6.0D-01, 1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.641710 6 C s 57 2.426379 2 C dyz
185 2.024691 7 C px 199 1.864440 7 C dxy
302 -1.811193 12 H s 84 1.729990 3 C dxz
184 -1.722974 7 C s 246 -1.522725 9 C s
156 1.498310 6 C px 215 -1.480850 8 C py
Vector 217 Occ=0.000000D+00 E= 1.922218D+00
MO Center= -7.7D-01, 1.1D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.536978 2 C s 155 -7.561279 6 C s
184 6.517790 7 C s 170 -5.316504 6 C dxy
213 -4.256567 8 C s 127 4.208919 5 C px
35 -3.823986 2 C s 82 3.542014 3 C dxx
156 -3.552498 6 C px 199 -3.550136 7 C dxy
Vector 218 Occ=0.000000D+00 E= 1.969273D+00
MO Center= -2.0D+00, -7.2D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.747638 2 C dxz 68 -1.444242 3 C s
126 1.396724 5 C s 43 -1.383455 2 C s
39 1.319886 2 C s 86 -1.303223 3 C dyz
26 1.179620 1 O dxz 28 1.037498 1 O dyz
144 1.004579 5 C dyz 57 -0.989573 2 C dyz
Vector 219 Occ=0.000000D+00 E= 1.982085D+00
MO Center= 2.3D+00, 7.5D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.157700 8 C s 217 6.590754 8 C s
242 -4.990073 9 C s 257 -4.165823 9 C dxy
228 -3.899867 8 C dxy 244 -3.303052 9 C py
230 3.215126 8 C dyy 275 -3.142399 10 C s
72 -2.888786 3 C s 256 -2.442242 9 C dxx
Vector 220 Occ=0.000000D+00 E= 1.999323D+00
MO Center= 1.7D+00, 7.1D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.935898 7 C s 39 -4.733706 2 C s
43 -4.141495 2 C s 286 -3.629744 10 C dxy
155 -3.391358 6 C s 198 3.367417 7 C dxx
271 3.126483 10 C s 70 -2.907830 3 C py
159 2.887131 6 C s 213 -2.884649 8 C s
Vector 221 Occ=0.000000D+00 E= 2.036451D+00
MO Center= 8.2D-01, 2.6D-01, -2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.389231 9 C s 184 8.131279 7 C s
213 -7.179859 8 C s 271 -7.094570 10 C s
155 -7.051571 6 C s 126 5.410813 5 C s
257 5.095918 9 C dxy 286 4.596629 10 C dxy
127 4.382479 5 C px 214 3.901237 8 C px
Vector 222 Occ=0.000000D+00 E= 2.092498D+00
MO Center= 3.2D-01, 1.5D-01, 1.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.767260 9 C s 213 -6.950038 8 C s
184 6.761220 7 C s 267 -6.736347 10 C s
68 6.519707 3 C s 39 -6.293327 2 C s
140 6.311524 5 C dxx 151 -5.890944 6 C s
169 -5.870099 6 C dxx 155 -5.710288 6 C s
Vector 223 Occ=0.000000D+00 E= 2.136017D+00
MO Center= -1.2D+00, -3.5D-01, 1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.299215 5 C dxy 43 -4.553189 2 C s
83 4.386157 3 C dxy 170 3.033689 6 C dxy
362 3.008171 18 H s 69 -2.876052 3 C px
292 -2.876955 11 H s 288 -2.558816 10 C dyy
151 -2.382079 6 C s 74 -2.071208 3 C py
Vector 224 Occ=0.000000D+00 E= 2.158257D+00
MO Center= -2.1D+00, -8.3D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.850554 2 C dxz 246 1.723767 9 C s
86 1.614325 3 C dyz 26 1.596815 1 O dxz
84 -1.603799 3 C dxz 97 -1.505377 4 O s
302 1.483660 12 H s 130 -1.409676 5 C s
242 1.282209 9 C s 312 -1.254598 13 H s
Vector 225 Occ=0.000000D+00 E= 2.206525D+00
MO Center= -5.7D-02, -1.8D-01, 5.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.894201 6 C dxy 155 7.268114 6 C s
126 -6.954457 5 C s 184 -5.797941 7 C s
322 5.606861 14 H s 143 -5.489249 5 C dyy
43 -5.133763 2 C s 271 5.117647 10 C s
285 4.913099 10 C dxx 213 4.431672 8 C s
Vector 226 Occ=0.000000D+00 E= 2.232195D+00
MO Center= -1.8D+00, -9.4D-01, 1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.819977 2 C s 130 -7.516282 5 C s
217 -5.398559 8 C s 10 -5.340426 1 O s
74 5.317853 3 C py 288 4.575489 10 C dyy
362 -4.538952 18 H s 271 -4.193189 10 C s
140 -4.071625 5 C dxx 170 -4.026146 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.289271D+00
MO Center= 8.5D-01, 5.5D-01, -4.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.688493 7 C dyy 332 -11.281534 15 H s
184 -9.201155 7 C s 227 -8.742907 8 C dxx
180 8.272374 7 C s 342 8.112830 16 H s
322 7.497611 14 H s 170 6.993338 6 C dxy
213 6.668731 8 C s 209 -5.989473 8 C s
Vector 228 Occ=0.000000D+00 E= 2.305399D+00
MO Center= 9.8D-01, -1.7D-01, -8.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.000704 9 C dxy 352 13.313020 17 H s
242 12.148541 9 C s 213 -12.010694 8 C s
227 12.022023 8 C dxx 342 -11.953427 16 H s
362 -8.979610 18 H s 288 8.609486 10 C dyy
238 -8.510206 9 C s 259 -7.797652 9 C dyy
Vector 229 Occ=0.000000D+00 E= 2.363131D+00
MO Center= -1.7D+00, -8.5D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.898128 8 C s 257 -7.157739 9 C dxy
170 6.881796 6 C dxy 126 -6.847195 5 C s
217 -6.818055 8 C s 332 -6.633700 15 H s
184 -6.581457 7 C s 342 6.594729 16 H s
201 6.533511 7 C dyy 227 -6.489772 8 C dxx
Vector 230 Occ=0.000000D+00 E= 2.425826D+00
MO Center= -1.9D+00, -1.1D+00, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.157324 1 O s 39 -7.084324 2 C s
292 -6.551963 11 H s 271 6.019971 10 C s
257 -5.276216 9 C dxy 352 -4.488922 17 H s
288 -4.347899 10 C dyy 70 -4.302758 3 C py
68 4.257129 3 C s 362 4.187237 18 H s
Vector 231 Occ=0.000000D+00 E= 2.602425D+00
MO Center= -1.8D+00, 4.6D-01, 2.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.609471 4 O s 70 -6.723083 3 C py
271 5.577109 10 C s 128 5.103238 5 C py
101 4.558144 4 O s 69 4.381496 3 C px
98 4.320297 4 O px 68 -3.806526 3 C s
99 -3.351061 4 O py 39 -3.300450 2 C s
Vector 232 Occ=0.000000D+00 E= 2.613252D+00
MO Center= 3.5D-01, -1.7D-02, 2.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.214141 2 C s 97 -2.502313 4 O s
74 2.212269 3 C py 170 -1.546270 6 C dxy
302 1.547560 12 H s 70 1.435225 3 C py
312 -1.404739 13 H s 130 -1.347882 5 C s
99 1.326562 4 O py 213 -1.317091 8 C s
Vector 233 Occ=0.000000D+00 E= 2.633522D+00
MO Center= -8.7D-01, 3.8D-01, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.658369 2 C s 74 7.693276 3 C py
141 -5.623531 5 C dxy 170 -5.364240 6 C dxy
73 5.164686 3 C px 97 -4.971122 4 O s
130 -4.811269 5 C s 322 -4.220531 14 H s
332 4.024659 15 H s 82 3.909491 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.663278D+00
MO Center= 6.1D-02, -4.3D-01, 1.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.657342 2 C s 74 2.486490 3 C py
302 -2.181548 12 H s 141 -2.062828 5 C dxy
73 1.807659 3 C px 130 -1.788066 5 C s
97 -1.662267 4 O s 170 -1.642117 6 C dxy
83 -1.612972 3 C dxy 312 1.500906 13 H s
Vector 235 Occ=0.000000D+00 E= 2.768084D+00
MO Center= -1.6D+00, -7.8D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.192379 8 C s 72 5.817678 3 C s
246 -5.722470 9 C s 276 4.530208 10 C px
160 3.368950 6 C px 130 3.225589 5 C s
73 3.207085 3 C px 131 3.222818 5 C px
188 -3.092018 7 C s 161 2.983465 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782298D+00
MO Center= 2.1D+00, 6.7D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.180597 7 C pz 241 -1.177507 9 C pz
179 -0.874833 7 C pz 237 0.873508 9 C pz
231 -0.718431 8 C dyz 287 0.423416 10 C dxz
171 -0.366379 6 C dxz 144 -0.360369 5 C dyz
213 -0.351398 8 C s 154 0.347811 6 C pz
Vector 237 Occ=0.000000D+00 E= 2.790570D+00
MO Center= 2.1D+00, 6.2D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.374212 8 C pz 208 -1.006640 8 C pz
43 -0.801222 2 C s 270 -0.752548 10 C pz
154 -0.712834 6 C pz 46 -0.557046 2 C pz
266 0.554402 10 C pz 130 0.540679 5 C s
200 -0.534336 7 C dxz 304 -0.529866 12 H s
Vector 238 Occ=0.000000D+00 E= 2.816287D+00
MO Center= 1.6D+00, 4.6D-01, -1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.225428 2 C s 68 4.942341 3 C s
127 4.659098 5 C px 126 -4.467570 5 C s
352 -3.884078 17 H s 131 3.349889 5 C px
332 -3.296565 15 H s 69 3.050621 3 C px
246 -2.899202 9 C s 217 -2.375339 8 C s
Vector 239 Occ=0.000000D+00 E= 2.828005D+00
MO Center= -2.1D-01, -4.2D-01, 7.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.115434 2 C s 130 -1.531719 5 C s
188 1.198300 7 C s 67 1.077928 3 C pz
126 1.067467 5 C s 97 -0.905032 4 O s
72 -0.879173 3 C s 84 -0.875614 3 C dxz
57 -0.856195 2 C dyz 270 0.796181 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855361D+00
MO Center= 4.4D-01, 3.3D-01, -9.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.306371 3 C s 126 -1.103942 5 C s
154 -1.098561 6 C pz 302 1.075282 12 H s
270 0.867051 10 C pz 144 0.810722 5 C dyz
84 0.799307 3 C dxz 150 0.777344 6 C pz
75 0.708520 3 C pz 46 -0.684998 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.896785D+00
MO Center= 1.2D+00, 3.4D-01, -8.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.003519 7 C s 362 -3.575086 18 H s
43 3.464385 2 C s 322 3.162744 14 H s
332 2.938218 15 H s 246 -2.627424 9 C s
352 -2.593748 17 H s 273 -2.195227 10 C py
130 -1.829081 5 C s 219 -1.829678 8 C py
Vector 242 Occ=0.000000D+00 E= 2.903862D+00
MO Center= 1.9D-01, 2.6D-01, 3.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.223922 3 C pz 217 -1.180915 8 C s
43 1.063318 2 C s 246 -0.966218 9 C s
125 -0.952973 5 C pz 72 0.924235 3 C s
276 0.903669 10 C px 73 0.838193 3 C px
63 -0.821495 3 C pz 71 -0.706491 3 C pz
Vector 243 Occ=0.000000D+00 E= 2.988045D+00
MO Center= 1.0D+00, 2.2D-01, -6.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.941514 2 C s 271 -4.755882 10 C s
342 4.124894 16 H s 126 3.826246 5 C s
127 3.670076 5 C px 214 -3.529621 8 C px
213 3.472520 8 C s 273 -3.488420 10 C py
155 -3.384024 6 C s 131 3.296739 5 C px
Vector 244 Occ=0.000000D+00 E= 3.007441D+00
MO Center= 6.5D-01, 1.8D-01, 9.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.521618 10 C s 242 4.490520 9 C s
43 3.925965 2 C s 97 -3.033370 4 O s
213 -2.863710 8 C s 352 2.609472 17 H s
342 -2.568471 16 H s 288 2.297396 10 C dyy
68 2.164862 3 C s 140 -2.045265 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.051188D+00
MO Center= 9.1D-01, 5.8D-02, -5.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.755307 9 C s 39 1.740617 2 C s
312 -1.543687 13 H s 130 1.452550 5 C s
72 1.341429 3 C s 242 -1.300719 9 C s
131 1.278389 5 C px 70 1.243423 3 C py
141 -1.084034 5 C dxy 322 -1.084464 14 H s
Vector 246 Occ=0.000000D+00 E= 3.055909D+00
MO Center= 1.2D+00, 5.7D-01, -7.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.928564 2 C pz 302 0.888533 12 H s
165 0.734995 6 C dxz 194 -0.715843 7 C dxz
254 0.689047 9 C dyz 225 -0.657826 8 C dyz
71 -0.581478 3 C pz 171 -0.561028 6 C dxz
312 -0.542778 13 H s 155 -0.464500 6 C s
Vector 247 Occ=0.000000D+00 E= 3.063236D+00
MO Center= 1.1D+00, 3.5D-01, -7.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.517456 6 C s 184 -5.960748 7 C s
322 4.318547 14 H s 242 4.164899 9 C s
186 3.974783 7 C py 332 -3.835373 15 H s
97 3.562007 4 O s 157 -3.389454 6 C py
156 3.267501 6 C px 352 3.212196 17 H s
Vector 248 Occ=0.000000D+00 E= 3.070230D+00
MO Center= 1.9D-01, -2.7D-02, 1.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.889809 18 H s 271 2.785961 10 C s
242 -2.437999 9 C s 126 -2.295825 5 C s
267 -2.215385 10 C s 288 -2.192995 10 C dyy
68 -2.138327 3 C s 127 -2.008228 5 C px
73 1.740742 3 C px 141 -1.714893 5 C dxy
Vector 249 Occ=0.000000D+00 E= 3.109830D+00
MO Center= -2.0D-01, -1.3D-02, 7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.455697 2 C s 97 4.178575 4 O s
39 3.660302 2 C s 213 3.506849 8 C s
342 3.044362 16 H s 74 2.967409 3 C py
352 -2.871499 17 H s 101 -2.683225 4 O s
131 2.624472 5 C px 214 -2.614845 8 C px
Vector 250 Occ=0.000000D+00 E= 3.130719D+00
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.925868 5 C pz 212 -0.885429 8 C pz
270 -0.835186 10 C pz 241 0.824688 9 C pz
183 0.815679 7 C pz 202 -0.818778 7 C dyz
154 -0.786114 6 C pz 289 -0.761424 10 C dyz
229 0.693845 8 C dxz 142 0.668908 5 C dxz
Vector 251 Occ=0.000000D+00 E= 3.171674D+00
MO Center= 5.3D-01, 6.0D-02, -5.4D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.655703 10 C s 43 4.375961 2 C s
184 -3.815949 7 C s 127 -3.793587 5 C px
69 -3.234273 3 C px 242 -3.151711 9 C s
10 3.131688 1 O s 130 -3.004005 5 C s
39 -2.548557 2 C s 14 -2.483559 1 O s
Vector 252 Occ=0.000000D+00 E= 3.188825D+00
MO Center= -1.3D+00, -1.5D+00, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.916706 12 H s 57 1.790634 2 C dyz
312 1.497029 13 H s 42 -1.245481 2 C pz
51 -1.127414 2 C dyz 246 -1.097516 9 C s
10 -0.906113 1 O s 55 -0.874171 2 C dxz
46 0.845336 2 C pz 304 0.704519 12 H s
Vector 253 Occ=0.000000D+00 E= 3.201124D+00
MO Center= -2.8D-01, -2.3D-01, 7.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.656349 2 C s 10 5.873302 1 O s
39 -4.083203 2 C s 14 -3.935030 1 O s
217 -3.338973 8 C s 155 -3.042422 6 C s
130 -2.444352 5 C s 184 2.263817 7 C s
312 2.132000 13 H s 74 2.081663 3 C py
Vector 254 Occ=0.000000D+00 E= 3.228590D+00
MO Center= -1.6D+00, 1.5D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.389124 4 O s 10 -3.295627 1 O s
213 -2.923607 8 C s 101 -2.679609 4 O s
116 -2.472885 4 O dzz 114 -2.360061 4 O dyy
72 2.318324 3 C s 111 -2.285224 4 O dxx
155 -2.140025 6 C s 128 2.017449 5 C py
Vector 255 Occ=0.000000D+00 E= 3.266471D+00
MO Center= 8.6D-01, 1.2D-01, -2.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.675728 10 C s 126 -3.862561 5 C s
217 3.591344 8 C s 213 3.169762 8 C s
97 -2.840523 4 O s 72 -2.288075 3 C s
39 -2.228999 2 C s 288 -2.193335 10 C dyy
362 2.202845 18 H s 273 2.149706 10 C py
Vector 256 Occ=0.000000D+00 E= 3.277127D+00
MO Center= 1.3D+00, 4.8D-01, -8.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.722185 8 C s 184 -3.769817 7 C s
271 3.663780 10 C s 242 -3.518326 9 C s
126 -2.327270 5 C s 97 -2.183033 4 O s
275 -2.180584 10 C s 130 1.766463 5 C s
214 -1.773425 8 C px 342 1.756575 16 H s
Vector 257 Occ=0.000000D+00 E= 3.283299D+00
MO Center= 1.6D+00, 5.4D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.616647 7 C s 39 -3.885387 2 C s
217 -3.602629 8 C s 130 -3.458151 5 C s
242 3.014756 9 C s 10 2.388366 1 O s
246 2.241017 9 C s 131 -2.127605 5 C px
342 -1.760288 16 H s 214 1.699661 8 C px
Vector 258 Occ=0.000000D+00 E= 3.295757D+00
MO Center= 1.5D+00, 1.8D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.346625 2 C s 184 -2.841434 7 C s
126 2.283614 5 C s 242 -2.286735 9 C s
130 2.224848 5 C s 217 2.235082 8 C s
10 -1.767221 1 O s 272 1.582482 10 C px
127 1.523469 5 C px 70 1.436626 3 C py
Vector 259 Occ=0.000000D+00 E= 3.315084D+00
MO Center= 6.6D-01, 3.2D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.888544 3 C dyz 138 0.870376 5 C dyz
225 -0.843521 8 C dyz 97 0.697659 4 O s
57 0.655203 2 C dyz 167 -0.647079 6 C dyz
173 0.619524 6 C dyz 289 0.575330 10 C dyz
144 -0.572091 5 C dyz 202 -0.528088 7 C dyz
Vector 260 Occ=0.000000D+00 E= 3.321917D+00
MO Center= 6.2D-01, 1.3D-01, -2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.382837 9 C s 10 -4.531111 1 O s
126 -4.043012 5 C s 184 -2.789584 7 C s
246 -2.784290 9 C s 39 2.696112 2 C s
70 2.699444 3 C py 14 2.459138 1 O s
215 2.319603 8 C py 69 1.993843 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355037D+00
MO Center= 4.6D-01, 9.5D-02, -4.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.987228 1 O s 43 1.203776 2 C s
271 1.060788 10 C s 78 1.031499 3 C dxz
155 -0.917993 6 C s 84 -0.792796 3 C dxz
194 -0.754379 7 C dxz 14 -0.718574 1 O s
39 -0.695431 2 C s 281 0.686473 10 C dxz
Vector 262 Occ=0.000000D+00 E= 3.365229D+00
MO Center= 1.1D+00, 2.1D-01, -7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.960373 1 O s 43 2.343453 2 C s
131 1.971677 5 C px 155 -1.726092 6 C s
14 -1.438213 1 O s 247 1.383390 9 C px
188 -1.327701 7 C s 40 1.276169 2 C px
72 1.207822 3 C s 159 -1.132268 6 C s
Vector 263 Occ=0.000000D+00 E= 3.378712D+00
MO Center= 1.8D+00, 5.9D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.227497 10 C s 155 -6.808365 6 C s
128 5.532631 5 C py 157 3.781198 6 C py
188 3.651943 7 C s 273 3.390100 10 C py
186 -3.114969 7 C py 246 -2.995215 9 C s
190 -2.717099 7 C py 97 2.611439 4 O s
Vector 264 Occ=0.000000D+00 E= 3.395624D+00
MO Center= 9.1D-01, 1.1D-01, -6.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.397223 10 C s 130 -4.383843 5 C s
217 -4.365240 8 C s 131 -4.144221 5 C px
242 -3.292482 9 C s 127 -3.052409 5 C px
188 2.788602 7 C s 190 -2.657153 7 C py
273 2.670372 10 C py 159 2.608900 6 C s
Vector 265 Occ=0.000000D+00 E= 3.403286D+00
MO Center= 1.4D+00, 4.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.392924 5 C s 217 4.226486 8 C s
127 3.701790 5 C px 130 3.604752 5 C s
273 -3.469914 10 C py 43 -3.384160 2 C s
213 -3.206169 8 C s 218 -3.221420 8 C px
342 2.607090 16 H s 322 -2.365975 14 H s
Vector 266 Occ=0.000000D+00 E= 3.404099D+00
MO Center= -3.5D-01, -1.6D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.068767 5 C s 39 2.035640 2 C s
217 1.730148 8 C s 131 1.454528 5 C px
242 1.334148 9 C s 155 -1.282682 6 C s
213 1.161439 8 C s 97 1.149585 4 O s
271 -1.125424 10 C s 130 1.112604 5 C s
Vector 267 Occ=0.000000D+00 E= 3.431266D+00
MO Center= 1.5D-01, 7.0D-02, 4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.218050 8 C s 242 -4.099931 9 C s
130 3.974487 5 C s 43 -3.474191 2 C s
10 -3.273299 1 O s 244 -2.480647 9 C py
362 2.349635 18 H s 217 2.308784 8 C s
161 2.278428 6 C py 156 -2.119929 6 C px
Vector 268 Occ=0.000000D+00 E= 3.454567D+00
MO Center= -7.0D-02, -2.3D-01, 6.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.170413 3 C dxz 78 1.148118 3 C dxz
86 -1.136309 3 C dyz 129 1.015866 5 C pz
42 -0.999716 2 C pz 302 -0.971995 12 H s
38 -0.809069 2 C pz 283 0.783093 10 C dyz
39 -0.769934 2 C s 80 0.738359 3 C dyz
Vector 269 Occ=0.000000D+00 E= 3.466436D+00
MO Center= -4.1D-01, -7.5D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.417008 8 C s 43 -7.082982 2 C s
39 -6.530770 2 C s 68 6.115884 3 C s
130 5.631828 5 C s 155 -4.025821 6 C s
70 -3.677624 3 C py 276 -3.679599 10 C px
188 -3.352241 7 C s 41 -2.994690 2 C py
Vector 270 Occ=0.000000D+00 E= 3.491233D+00
MO Center= 9.5D-01, -1.2D-02, -5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.706551 7 C s 213 -7.316000 8 C s
271 -6.795440 10 C s 126 5.066156 5 C s
39 4.097407 2 C s 130 4.096385 5 C s
257 4.072246 9 C dxy 352 3.964259 17 H s
68 -3.847535 3 C s 242 3.823728 9 C s
Vector 271 Occ=0.000000D+00 E= 3.497458D+00
MO Center= 1.1D+00, 1.4D-01, -7.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.815757 5 C s 246 -3.895469 9 C s
271 -3.665878 10 C s 72 3.534865 3 C s
127 3.479716 5 C px 242 3.269264 9 C s
217 3.095481 8 C s 188 -2.747630 7 C s
68 2.699311 3 C s 277 -2.627193 10 C py
Vector 272 Occ=0.000000D+00 E= 3.534430D+00
MO Center= 8.9D-01, 2.2D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.063104 2 C dyz 38 1.054151 2 C pz
302 0.905021 12 H s 260 0.830138 9 C dyz
312 -0.821911 13 H s 254 -0.781250 9 C dyz
171 0.772574 6 C dxz 271 -0.769230 10 C s
165 -0.750092 6 C dxz 158 0.680489 6 C pz
Vector 273 Occ=0.000000D+00 E= 3.538340D+00
MO Center= 1.3D+00, 2.6D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.581646 10 C s 242 -2.109810 9 C s
128 2.008415 5 C py 213 1.786996 8 C s
184 -1.682779 7 C s 126 -1.657115 5 C s
352 -1.502390 17 H s 188 -1.373299 7 C s
130 1.280091 5 C s 238 1.284712 9 C s
Vector 274 Occ=0.000000D+00 E= 3.547079D+00
MO Center= 7.4D-01, 1.1D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.983728 10 C s 126 -4.860775 5 C s
128 4.279079 5 C py 242 -4.266927 9 C s
10 3.750144 1 O s 68 3.689640 3 C s
184 -3.443493 7 C s 352 -3.190992 17 H s
213 3.016338 8 C s 342 2.946601 16 H s
Vector 275 Occ=0.000000D+00 E= 3.565005D+00
MO Center= 5.1D-01, -3.3D-01, -3.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -2.008318 13 H s 38 1.962932 2 C pz
213 1.937873 8 C s 242 -1.817712 9 C s
302 1.639137 12 H s 126 -1.550690 5 C s
57 -1.502679 2 C dyz 155 1.487290 6 C s
42 1.285151 2 C pz 43 1.151152 2 C s
Vector 276 Occ=0.000000D+00 E= 3.575868D+00
MO Center= 4.2D-01, 1.7D-01, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.767553 9 C s 213 -3.987143 8 C s
43 -3.894200 2 C s 126 3.653469 5 C s
131 -3.609446 5 C px 72 -3.358339 3 C s
155 -3.236782 6 C s 271 -3.248813 10 C s
332 3.243071 15 H s 180 -2.669555 7 C s
Vector 277 Occ=0.000000D+00 E= 3.588792D+00
MO Center= 6.5D-01, 6.3D-02, -2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.795628 6 C s 126 -3.604615 5 C s
128 -2.712595 5 C py 184 -2.265842 7 C s
242 -2.212797 9 C s 213 2.064382 8 C s
170 1.862278 6 C dxy 332 -1.602918 15 H s
362 1.576927 18 H s 201 1.536548 7 C dyy
Vector 278 Occ=0.000000D+00 E= 3.608107D+00
MO Center= 5.7D-01, 2.5D-01, 2.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.950153 6 C s 128 -5.451544 5 C py
126 -4.827876 5 C s 97 -3.976779 4 O s
170 3.936939 6 C dxy 362 3.224855 18 H s
157 -2.794760 6 C py 342 2.764680 16 H s
227 -2.644099 8 C dxx 246 2.571659 9 C s
Vector 279 Occ=0.000000D+00 E= 3.611049D+00
MO Center= 8.9D-01, 7.0D-02, -5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.231973 6 C s 128 -5.489188 5 C py
184 -5.198794 7 C s 271 -4.160341 10 C s
213 3.979436 8 C s 70 3.722110 3 C py
39 3.221256 2 C s 97 -3.215691 4 O s
83 2.332366 3 C dxy 69 -2.180524 3 C px
Vector 280 Occ=0.000000D+00 E= 3.623822D+00
MO Center= 6.4D-01, 2.7D-01, -1.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.538243 8 C s 184 2.475618 7 C s
39 -2.100057 2 C s 126 -2.102189 5 C s
271 1.875248 10 C s 128 1.563577 5 C py
302 1.465091 12 H s 155 -1.341053 6 C s
83 -1.318179 3 C dxy 70 -1.266081 3 C py
Vector 281 Occ=0.000000D+00 E= 3.630929D+00
MO Center= -7.4D-01, -5.7D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.195975 5 C s 55 2.908396 2 C dxz
155 2.415024 6 C s 42 2.318691 2 C pz
43 2.305493 2 C s 302 2.267534 12 H s
312 -1.886641 13 H s 38 1.747712 2 C pz
74 1.637427 3 C py 86 1.489576 3 C dyz
Vector 282 Occ=0.000000D+00 E= 3.671457D+00
MO Center= -8.7D-01, -8.6D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.469951 10 C s 332 -3.230476 15 H s
155 3.201363 6 C s 242 -3.070403 9 C s
342 3.048777 16 H s 39 -2.897268 2 C s
201 2.741613 7 C dyy 227 -2.635495 8 C dxx
14 2.602509 1 O s 257 -2.499413 9 C dxy
Vector 283 Occ=0.000000D+00 E= 3.699446D+00
MO Center= 1.1D+00, 2.9D-01, -6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.777489 8 C s 242 -4.698777 9 C s
39 -4.639877 2 C s 217 -4.550874 8 C s
130 -3.200563 5 C s 184 -3.042415 7 C s
271 2.818435 10 C s 246 2.659095 9 C s
244 -2.520976 9 C py 131 -2.270988 5 C px
Vector 284 Occ=0.000000D+00 E= 3.714098D+00
MO Center= 9.3D-01, 2.9D-01, -3.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.158856 6 C s 217 -3.135395 8 C s
213 2.959859 8 C s 126 -2.620734 5 C s
184 -2.544149 7 C s 242 -2.251965 9 C s
142 -2.222109 5 C dxz 271 1.884235 10 C s
289 1.650434 10 C dyz 127 -1.576038 5 C px
Vector 285 Occ=0.000000D+00 E= 3.723359D+00
MO Center= 3.5D-01, -1.8D-01, -4.2D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.192307 3 C s 217 4.164677 8 C s
155 -2.801518 6 C s 199 -2.779654 7 C dxy
246 2.629627 9 C s 127 2.605912 5 C px
272 2.015980 10 C px 72 -1.924250 3 C s
188 -1.889120 7 C s 273 -1.799186 10 C py
Vector 286 Occ=0.000000D+00 E= 3.743196D+00
MO Center= -4.0D-01, -2.7D-01, 9.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.334652 2 C s 68 7.212446 3 C s
155 -6.257331 6 C s 127 5.828154 5 C px
184 5.487934 7 C s 213 -5.467547 8 C s
242 5.189460 9 C s 271 -4.390794 10 C s
69 3.743453 3 C px 159 -3.426442 6 C s
Vector 287 Occ=0.000000D+00 E= 3.749428D+00
MO Center= 8.7D-01, 2.5D-01, -4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.849855 5 C s 155 -3.931539 6 C s
184 3.564274 7 C s 213 -3.504674 8 C s
242 3.111839 9 C s 271 -2.693743 10 C s
257 -2.652111 9 C dxy 43 -2.083951 2 C s
144 -1.921317 5 C dyz 186 -1.746273 7 C py
Vector 288 Occ=0.000000D+00 E= 3.763417D+00
MO Center= 3.4D-01, -2.0D-02, -1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.943100 5 C s 155 -9.814519 6 C s
184 9.490636 7 C s 213 -9.380896 8 C s
242 9.239406 9 C s 271 -7.893644 10 C s
257 -6.881573 9 C dxy 43 -5.350068 2 C s
170 4.829614 6 C dxy 186 -4.656477 7 C py
Vector 289 Occ=0.000000D+00 E= 3.776415D+00
MO Center= 8.2D-01, -2.7D-02, -2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.171111 7 C s 246 -5.731753 9 C s
155 -5.485637 6 C s 68 5.360528 3 C s
219 -5.325242 8 C py 128 5.008857 5 C py
39 -4.250623 2 C s 275 -3.711441 10 C s
247 -3.513466 9 C px 217 3.408432 8 C s
Vector 290 Occ=0.000000D+00 E= 3.827961D+00
MO Center= -2.5D+00, -9.0D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.249184 6 C s 184 4.249582 7 C s
126 4.061654 5 C s 242 4.071046 9 C s
213 -3.860977 8 C s 271 -3.348741 10 C s
43 -2.644802 2 C s 257 -2.396780 9 C dxy
39 -2.308804 2 C s 68 2.125551 3 C s
Vector 291 Occ=0.000000D+00 E= 3.842752D+00
MO Center= -1.3D-01, 4.6D-02, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.575640 8 C s 184 -6.724949 7 C s
68 -6.184775 3 C s 242 -6.004472 9 C s
213 5.714632 8 C s 155 5.455609 6 C s
271 4.945888 10 C s 159 -3.791114 6 C s
275 -3.691933 10 C s 72 -3.670403 3 C s
Vector 292 Occ=0.000000D+00 E= 3.864720D+00
MO Center= 3.1D-01, 3.0D-02, 1.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.395658 10 C s 126 15.395843 5 C s
213 -13.201063 8 C s 242 12.982454 9 C s
184 12.701826 7 C s 155 -12.287769 6 C s
127 9.217925 5 C px 273 -7.543967 10 C py
257 -6.816062 9 C dxy 214 5.883576 8 C px
Vector 293 Occ=0.000000D+00 E= 3.912686D+00
MO Center= -3.8D-01, -1.3D+00, -8.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.160320 10 C s 242 -2.070967 9 C s
213 1.889396 8 C s 126 -1.729236 5 C s
127 -1.605067 5 C px 184 -1.356042 7 C s
273 1.355091 10 C py 39 -1.089326 2 C s
43 -1.083530 2 C s 70 -1.071268 3 C py
Vector 294 Occ=0.000000D+00 E= 3.938512D+00
MO Center= 2.1D+00, 6.6D-01, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 -0.699893 16 H pz 217 0.695665 8 C s
43 -0.570780 2 C s 350 0.565009 16 H pz
337 -0.552257 15 H pz 246 0.545881 9 C s
73 -0.529267 3 C px 223 0.529354 8 C dxz
141 0.520390 5 C dxy 276 -0.513819 10 C px
Vector 295 Occ=0.000000D+00 E= 3.950331D+00
MO Center= -2.1D-01, -1.0D+00, 3.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.874489 10 C s 126 -1.702229 5 C s
322 -1.602093 14 H s 242 -1.337388 9 C s
170 -1.224783 6 C dxy 267 -1.121740 10 C s
184 -1.112885 7 C s 362 1.112909 18 H s
169 1.049560 6 C dxx 228 1.000378 8 C dxy
Vector 296 Occ=0.000000D+00 E= 3.967899D+00
MO Center= 1.0D+00, 4.1D-01, -6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.376846 5 C dxy 128 2.905690 5 C py
286 -2.911639 10 C dxy 272 -2.882763 10 C px
201 2.790637 7 C dyy 157 2.762751 6 C py
242 2.543013 9 C s 246 2.550436 9 C s
243 -2.518740 9 C px 332 -2.340718 15 H s
Vector 297 Occ=0.000000D+00 E= 3.976216D+00
MO Center= 1.7D+00, 6.7D-01, -1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.189703 10 C s 126 -3.686036 5 C s
242 -2.218587 9 C s 130 1.932487 5 C s
188 -1.923733 7 C s 267 -1.913539 10 C s
288 -1.859823 10 C dyy 141 -1.849824 5 C dxy
362 1.804333 18 H s 39 -1.770653 2 C s
Vector 298 Occ=0.000000D+00 E= 3.987622D+00
MO Center= 3.3D-01, -2.3D-01, 3.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.632372 10 C s 126 -6.663694 5 C s
362 4.074093 18 H s 39 -3.885123 2 C s
267 -3.773283 10 C s 288 -3.766424 10 C dyy
83 -3.564021 3 C dxy 188 -3.496590 7 C s
128 3.355091 5 C py 130 3.204017 5 C s
Vector 299 Occ=0.000000D+00 E= 3.991497D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.322933 10 C s 126 -1.827041 5 C s
362 1.196392 18 H s 39 -1.185040 2 C s
128 1.167047 5 C py 188 -1.101472 7 C s
267 -1.104938 10 C s 83 -1.062800 3 C dxy
288 -1.066053 10 C dyy 130 0.883957 5 C s
Vector 300 Occ=0.000000D+00 E= 4.016590D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 -0.697242 14 H pz 330 0.646870 14 H pz
337 0.644350 15 H pz 202 0.634009 7 C dyz
340 -0.634749 15 H pz 187 0.537133 7 C pz
158 -0.524285 6 C pz 347 -0.523440 16 H pz
216 -0.518246 8 C pz 350 0.512041 16 H pz
Vector 301 Occ=0.000000D+00 E= 4.040275D+00
MO Center= -1.1D+00, -7.4D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.925293 6 C s 126 -6.073448 5 C s
68 4.610037 3 C s 130 4.456029 5 C s
246 -4.235527 9 C s 184 -3.984560 7 C s
72 3.544198 3 C s 161 2.393909 6 C py
128 -2.314754 5 C py 131 2.289223 5 C px
Vector 302 Occ=0.000000D+00 E= 4.063747D+00
MO Center= 2.2D-01, -9.6D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.961202 5 C s 155 -2.945608 6 C s
184 2.815636 7 C s 246 2.719218 9 C s
352 -2.365399 17 H s 332 2.236277 15 H s
257 -2.219545 9 C dxy 201 -2.073446 7 C dyy
72 -2.039523 3 C s 131 -2.013719 5 C px
Vector 303 Occ=0.000000D+00 E= 4.075040D+00
MO Center= 7.0D-01, 1.5D-01, -2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.056598 2 C s 213 -3.530634 8 C s
170 3.244324 6 C dxy 342 -3.084821 16 H s
209 3.039536 8 C s 322 2.551378 14 H s
227 2.498975 8 C dxx 199 2.257239 7 C dxy
286 -2.145589 10 C dxy 74 2.130368 3 C py
Vector 304 Occ=0.000000D+00 E= 4.087101D+00
MO Center= 1.3D+00, 3.4D-01, -9.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.532333 7 C s 257 -3.091916 9 C dxy
332 3.069248 15 H s 271 -2.994826 10 C s
201 -2.963239 7 C dyy 352 -2.815554 17 H s
141 2.661066 5 C dxy 180 -2.636809 7 C s
213 -2.466696 8 C s 155 2.360256 6 C s
Vector 305 Occ=0.000000D+00 E= 4.113641D+00
MO Center= 8.4D-01, -5.0D-02, -6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.249896 5 C s 155 -11.853019 6 C s
213 -11.881272 8 C s 184 10.515295 7 C s
242 9.918788 9 C s 271 -6.908722 10 C s
227 5.450671 8 C dxx 342 -5.245325 16 H s
209 4.712610 8 C s 201 -3.944464 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.135758D+00
MO Center= 1.0D+00, 2.1D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.254945 10 C s 155 -4.432800 6 C s
184 4.432595 7 C s 362 4.359920 18 H s
288 -4.214033 10 C dyy 126 -3.990259 5 C s
242 -3.807616 9 C s 267 -3.024785 10 C s
141 2.839382 5 C dxy 128 2.787235 5 C py
Vector 307 Occ=0.000000D+00 E= 4.142486D+00
MO Center= 6.6D-01, 1.2D-01, -6.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.384867 5 C dxx 155 5.056859 6 C s
322 3.934998 14 H s 122 3.672747 5 C s
151 -3.319618 6 C s 172 -3.312180 6 C dyy
170 3.213150 6 C dxy 126 -3.132886 5 C s
72 2.953631 3 C s 130 2.875047 5 C s
Vector 308 Occ=0.000000D+00 E= 4.158324D+00
MO Center= 8.0D-01, 6.1D-01, -4.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.173335 9 C s 213 6.684564 8 C s
184 -5.665769 7 C s 271 5.396355 10 C s
238 3.645401 9 C s 126 -3.618919 5 C s
43 2.997404 2 C s 246 -2.962002 9 C s
352 -2.914823 17 H s 243 2.748594 9 C px
Vector 309 Occ=0.000000D+00 E= 4.207194D+00
MO Center= 9.8D-01, 4.6D-01, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.518414 7 C s 242 8.729040 9 C s
271 -8.125547 10 C s 213 -7.504510 8 C s
217 6.914963 8 C s 155 -6.481711 6 C s
130 5.615490 5 C s 180 -4.495262 7 C s
159 -3.659522 6 C s 131 3.602678 5 C px
Vector 310 Occ=0.000000D+00 E= 4.212819D+00
MO Center= -2.1D+00, -6.8D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.209736 6 C s 271 3.181011 10 C s
242 -2.825792 9 C s 217 -2.714595 8 C s
184 -2.244801 7 C s 151 -1.976592 6 C s
275 1.842901 10 C s 288 -1.815664 10 C dyy
140 1.781466 5 C dxx 69 -1.731660 3 C px
Vector 311 Occ=0.000000D+00 E= 4.232621D+00
MO Center= 1.5D+00, 2.2D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.385757 8 C s 126 -3.539261 5 C s
217 -3.486489 8 C s 72 3.277861 3 C s
272 -2.837144 10 C px 130 2.636831 5 C s
185 -2.478671 7 C px 97 2.243046 4 O s
140 2.164405 5 C dxx 156 -2.134620 6 C px
Vector 312 Occ=0.000000D+00 E= 4.238253D+00
MO Center= -1.5D-01, -1.2D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.462323 9 C s 215 2.628382 8 C py
217 2.516317 8 C s 246 -2.485906 9 C s
244 2.416259 9 C py 213 -2.383227 8 C s
43 2.038676 2 C s 257 -1.930641 9 C dxy
159 -1.842327 6 C s 275 -1.768345 10 C s
Vector 313 Occ=0.000000D+00 E= 4.259772D+00
MO Center= -1.3D-01, -2.0D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.752213 9 C s 215 3.729855 8 C py
39 3.545897 2 C s 244 3.058946 9 C py
185 -2.686853 7 C px 155 -2.515200 6 C s
246 -2.329447 9 C s 40 1.896675 2 C px
273 -1.894023 10 C py 130 1.717186 5 C s
Vector 314 Occ=0.000000D+00 E= 4.288591D+00
MO Center= -5.9D-01, -1.2D+00, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.377365 8 C s 40 5.069768 2 C px
126 3.913553 5 C s 69 -3.816262 3 C px
10 3.593222 1 O s 242 2.802467 9 C s
246 -2.642190 9 C s 215 2.489404 8 C py
185 -2.445445 7 C px 276 2.384520 10 C px
Vector 315 Occ=0.000000D+00 E= 4.357041D+00
MO Center= 1.1D+00, 5.3D-01, -6.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.294481 9 C s 209 4.195281 8 C s
238 -3.893266 9 C s 342 -3.796677 16 H s
126 -3.704800 5 C s 213 -3.719056 8 C s
230 3.622990 8 C dyy 39 3.585004 2 C s
180 -3.517114 7 C s 130 -3.369299 5 C s
Vector 316 Occ=0.000000D+00 E= 4.387941D+00
MO Center= -1.2D-01, -8.8D-01, 1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.056506 2 C s 128 6.843257 5 C py
272 -6.233947 10 C px 185 4.429525 7 C px
243 -4.412407 9 C px 215 -4.332751 8 C py
156 3.650918 6 C px 159 -3.451463 6 C s
126 -3.377172 5 C s 188 -3.296532 7 C s
Vector 317 Occ=0.000000D+00 E= 4.414269D+00
MO Center= 6.5D-01, -3.3D-01, -5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.580967 5 C py 272 -5.462444 10 C px
157 4.607438 6 C py 185 4.498767 7 C px
215 -4.206714 8 C py 156 4.153029 6 C px
243 -3.813623 9 C px 141 3.251408 5 C dxy
246 2.686991 9 C s 244 -2.585647 9 C py
Vector 318 Occ=0.000000D+00 E= 4.475213D+00
MO Center= 1.5D+00, 2.9D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.158491 17 H s 362 -6.730967 18 H s
170 6.643085 6 C dxy 257 5.729223 9 C dxy
288 5.651265 10 C dyy 322 5.094360 14 H s
184 4.725405 7 C s 155 -4.666711 6 C s
332 -4.415690 15 H s 188 -3.729026 7 C s
Vector 319 Occ=0.000000D+00 E= 4.519900D+00
MO Center= 5.6D-01, 3.6D-01, 1.3D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.408352 5 C s 213 -5.299154 8 C s
180 -5.021959 7 C s 122 -4.731538 5 C s
230 4.601537 8 C dyy 151 4.508804 6 C s
322 -4.518439 14 H s 209 4.488354 8 C s
143 -4.414656 5 C dyy 238 -4.403328 9 C s
Vector 320 Occ=0.000000D+00 E= 4.593006D+00
MO Center= 6.0D-01, -4.7D-02, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.731788 10 C s 126 -7.170079 5 C s
155 6.959620 6 C s 143 5.769930 5 C dyy
342 5.762433 16 H s 242 -5.550824 9 C s
170 -5.363862 6 C dxy 68 -5.257564 3 C s
227 -4.836370 8 C dxx 184 -4.644026 7 C s
Vector 321 Occ=0.000000D+00 E= 4.691692D+00
MO Center= 1.4D+00, 9.1D-01, -9.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.791576 7 C s 362 2.712077 18 H s
246 -2.134745 9 C s 271 -1.939256 10 C s
288 -1.891608 10 C dyy 332 -1.647889 15 H s
277 1.579867 10 C py 131 1.571118 5 C px
333 -1.499800 15 H s 155 1.395596 6 C s
Vector 322 Occ=0.000000D+00 E= 4.700511D+00
MO Center= 2.0D+00, -1.4D-02, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.236193 5 C s 131 3.406330 5 C px
242 2.609839 9 C s 217 2.454757 8 C s
72 2.315196 3 C s 213 2.272402 8 C s
170 2.228158 6 C dxy 246 -2.178757 9 C s
322 2.129055 14 H s 188 -2.100569 7 C s
Vector 323 Occ=0.000000D+00 E= 4.778869D+00
MO Center= -1.3D-01, -6.1D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.178338 2 C s 131 3.804743 5 C px
155 3.438822 6 C s 159 -3.074805 6 C s
74 3.001280 3 C py 73 2.743704 3 C px
246 -2.655923 9 C s 271 2.625653 10 C s
217 2.420743 8 C s 170 -2.398903 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959417D+00
MO Center= 1.6D-01, -9.2D-02, 5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.079118 5 C s 43 -3.880895 2 C s
188 -3.524537 7 C s 217 3.387611 8 C s
72 2.874425 3 C s 131 2.519913 5 C px
123 -2.309056 5 C px 126 2.122546 5 C s
73 -1.895404 3 C px 122 -1.850769 5 C s
Vector 325 Occ=0.000000D+00 E= 5.024077D+00
MO Center= -1.6D+00, -1.5D+00, 2.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.270069 2 C pz 51 -1.093928 2 C dyz
49 0.830800 2 C dxz 126 -0.805730 5 C s
312 -0.775837 13 H s 307 0.660576 12 H pz
313 0.652638 13 H s 246 0.648455 9 C s
317 0.645546 13 H pz 217 0.630490 8 C s
Vector 326 Occ=0.000000D+00 E= 5.046184D+00
MO Center= -2.4D+00, -2.4D-01, 2.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.286958 9 C s 96 -1.225253 4 O pz
72 -1.130109 3 C s 92 0.981331 4 O pz
131 -0.975788 5 C px 9 -0.941159 1 O pz
43 -0.900798 2 C s 217 0.884196 8 C s
100 0.833790 4 O pz 276 -0.783159 10 C px
Vector 327 Occ=0.000000D+00 E= 5.090095D+00
MO Center= 1.9D+00, 8.3D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.940939 5 C py 286 -1.838668 10 C dxy
141 1.689946 5 C dxy 182 1.557578 7 C py
211 1.546824 8 C py 180 -1.480038 7 C s
228 -1.465037 8 C dxy 124 1.456692 5 C py
155 -1.399288 6 C s 153 1.320919 6 C py
Vector 328 Occ=0.000000D+00 E= 5.104053D+00
MO Center= 1.7D+00, 1.0D+00, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.087261 9 C py 259 -1.902566 9 C dyy
217 -1.872207 8 C s 352 1.819642 17 H s
209 1.722107 8 C s 275 1.704425 10 C s
257 1.651969 9 C dxy 362 -1.623570 18 H s
246 1.577229 9 C s 238 -1.541038 9 C s
Vector 329 Occ=0.000000D+00 E= 5.113368D+00
MO Center= -2.6D+00, -1.1D+00, 2.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.675903 2 C pz 9 -1.249226 1 O pz
304 1.092212 12 H s 5 0.977151 1 O pz
13 0.975815 1 O pz 75 -0.966956 3 C pz
314 -0.921755 13 H s 96 0.820642 4 O pz
246 0.814413 9 C s 43 -0.763910 2 C s
Vector 330 Occ=0.000000D+00 E= 5.142574D+00
MO Center= 1.2D+00, -1.9D-02, -8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.341509 2 C s 130 -2.833288 5 C s
74 2.542151 3 C py 332 2.527283 15 H s
201 -2.454651 7 C dyy 188 1.992451 7 C s
277 1.911541 10 C py 151 1.823777 6 C s
172 1.775863 6 C dyy 73 1.697729 3 C px
Vector 331 Occ=0.000000D+00 E= 5.237419D+00
MO Center= 2.0D+00, 4.9D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.099655 8 C dxx 257 4.764866 9 C dxy
201 -4.582463 7 C dyy 342 -4.250269 16 H s
170 -3.780589 6 C dxy 352 3.780085 17 H s
332 3.639104 15 H s 68 -3.544001 3 C s
288 3.374064 10 C dyy 180 -3.051773 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292397D+00
MO Center= 1.3D+00, 6.3D-01, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.657314 7 C px 228 2.450966 8 C dxy
124 2.422616 5 C py 199 -2.433778 7 C dxy
211 -2.403002 8 C py 141 2.289599 5 C dxy
152 2.188469 6 C px 268 -2.161322 10 C px
188 -2.020926 7 C s 246 2.014003 9 C s
Vector 333 Occ=0.000000D+00 E= 5.402299D+00
MO Center= -1.5D+00, 3.2D-01, 2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.476505 5 C dxy 43 4.131521 2 C s
130 -3.327264 5 C s 74 2.527071 3 C py
69 -2.417092 3 C px 83 2.174111 3 C dxy
288 2.163137 10 C dyy 127 -2.150233 5 C px
267 2.107825 10 C s 73 2.057018 3 C px
Vector 334 Occ=0.000000D+00 E= 5.795920D+00
MO Center= -2.6D+00, -1.3D+00, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.359376 2 C s 70 2.972428 3 C py
43 2.596447 2 C s 127 2.128389 5 C px
82 2.029579 3 C dxx 271 -1.840552 10 C s
74 1.655628 3 C py 69 1.590362 3 C px
68 -1.359133 3 C s 36 1.333527 2 C px
Vector 335 Occ=0.000000D+00 E= 5.983943D+00
MO Center= -3.0D+00, -1.4D+00, 2.6D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.955593 8 C s 292 1.863321 11 H s
8 -1.609351 1 O py 72 -1.570654 3 C s
126 -1.184757 5 C s 7 1.140181 1 O px
160 -1.047832 6 C px 27 -1.025247 1 O dyy
127 0.993276 5 C px 275 -0.982497 10 C s
Vector 336 Occ=0.000000D+00 E= 6.278590D+00
MO Center= -1.9D+00, 4.6D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.706954 3 C dxy 143 2.392138 5 C dyy
65 2.361661 3 C px 155 2.114263 6 C s
66 -1.750342 3 C py 95 -1.733887 4 O py
170 -1.662162 6 C dxy 94 1.636993 4 O px
257 1.569848 9 C dxy 64 -1.515916 3 C s
Vector 337 Occ=0.000000D+00 E= 6.809033D+00
MO Center= -2.1D+00, 7.3D-01, 3.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.411891 4 O dxz 109 1.343335 4 O dyz
113 -0.755382 4 O dxz 115 -0.724479 4 O dyz
130 0.474280 5 C s 86 0.471806 3 C dyz
84 0.442739 3 C dxz 57 0.433375 2 C dyz
72 0.426537 3 C s 142 0.325073 5 C dxz
Vector 338 Occ=0.000000D+00 E= 6.929403D+00
MO Center= -2.6D+00, -4.2D-01, 2.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.296276 1 O dyz 39 -1.242996 2 C s
83 -1.202595 3 C dxy 217 0.887789 8 C s
106 -0.826108 4 O dxy 28 -0.791194 1 O dyz
110 0.663419 4 O dzz 141 -0.617752 5 C dxy
184 -0.579389 7 C s 112 0.571676 4 O dxy
Vector 339 Occ=0.000000D+00 E= 6.947202D+00
MO Center= -2.7D+00, -6.8D-01, 2.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.464462 1 O dyz 83 1.091937 3 C dxy
217 -0.966422 8 C s 39 0.956620 2 C s
28 -0.911223 1 O dyz 106 0.673585 4 O dxy
110 -0.613548 4 O dzz 112 -0.494537 4 O dxy
141 0.491082 5 C dxy 69 0.480548 3 C px
Vector 340 Occ=0.000000D+00 E= 6.992788D+00
MO Center= -2.6D+00, -3.7D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.313039 1 O dxz 109 -1.063384 4 O dyz
107 0.984544 4 O dxz 26 -0.857954 1 O dxz
115 0.751330 4 O dyz 113 -0.692873 4 O dxz
42 0.522065 2 C pz 57 -0.452721 2 C dyz
86 0.394437 3 C dyz 84 -0.386569 3 C dxz
Vector 341 Occ=0.000000D+00 E= 7.092626D+00
MO Center= -2.7D+00, -5.8D-01, 2.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.485185 1 O dxz 26 -1.104244 1 O dxz
109 0.979937 4 O dyz 107 -0.922826 4 O dxz
55 -0.856206 2 C dxz 115 -0.758559 4 O dyz
113 0.713331 4 O dxz 86 -0.629008 3 C dyz
84 0.593119 3 C dxz 100 0.426610 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.202611D+00
MO Center= -2.9D+00, -1.2D+00, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -2.711583 2 C s 10 2.639971 1 O s
130 1.739272 5 C s 19 -1.425893 1 O dxy
217 1.273560 8 C s 12 1.265420 1 O py
74 -1.260901 3 C py 292 -1.179739 11 H s
25 1.139443 1 O dxy 40 1.123990 2 C px
Vector 343 Occ=0.000000D+00 E= 7.285458D+00
MO Center= -2.9D+00, -1.1D+00, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.257442 1 O s 97 2.765856 4 O s
39 -2.539935 2 C s 130 2.407215 5 C s
70 -2.375109 3 C py 271 2.198107 10 C s
128 1.918718 5 C py 188 -1.902981 7 C s
68 1.857228 3 C s 72 1.649087 3 C s
Vector 344 Occ=0.000000D+00 E= 7.326764D+00
MO Center= -2.3D+00, 2.8D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.195386 4 O s 271 2.960368 10 C s
85 -2.647899 3 C dyy 10 -2.588383 1 O s
70 -2.237107 3 C py 98 2.123119 4 O px
39 -1.955518 2 C s 35 1.920384 2 C s
128 1.900110 5 C py 126 -1.706164 5 C s
Vector 345 Occ=0.000000D+00 E= 7.358422D+00
MO Center= -2.3D+00, 2.7D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.882246 4 O s 82 -2.677471 3 C dxx
141 2.433638 5 C dxy 43 -2.387823 2 C s
126 -2.074336 5 C s 99 -2.048819 4 O py
130 1.761456 5 C s 74 -1.710518 3 C py
170 1.661694 6 C dxy 83 1.547400 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.496027D+00
MO Center= -3.1D+00, -1.5D+00, 2.7D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.178929 2 C s 72 2.424914 3 C s
246 -2.425462 9 C s 74 2.406104 3 C py
217 -2.262701 8 C s 73 2.179291 3 C px
276 1.995271 10 C px 97 -1.935862 4 O s
292 1.860342 11 H s 131 1.642950 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557617D+00
MO Center= 1.7D+00, 5.7D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.379100 8 C s 180 3.045618 7 C s
238 3.051788 9 C s 151 2.991374 6 C s
267 2.904162 10 C s 122 2.347182 5 C s
213 2.270256 8 C s 126 2.060670 5 C s
130 -1.935393 5 C s 242 1.847528 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689909D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.662764 6 C s 238 -3.670574 9 C s
180 3.382999 7 C s 267 -3.302296 10 C s
242 -2.790040 9 C s 184 2.630204 7 C s
155 2.472057 6 C s 271 -2.338347 10 C s
168 -1.673364 6 C dzz 166 -1.662281 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701495D+00
MO Center= 1.3D+00, 4.4D-01, -8.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.504003 5 C s 209 -3.705293 8 C s
126 3.285226 5 C s 213 -3.080949 8 C s
267 2.581039 10 C s 217 -2.205922 8 C s
139 -2.043139 5 C dzz 180 -2.035502 7 C s
134 -2.011702 5 C dxx 137 -2.000009 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.827148D+00
MO Center= -1.6D+00, -1.5D+00, 2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.928869 2 C s 35 5.571227 2 C s
43 4.409033 2 C s 217 3.961880 8 C s
47 -3.156058 2 C dxx 52 -3.167434 2 C dzz
50 -3.149139 2 C dyy 53 -3.068762 2 C dxx
58 -3.057604 2 C dzz 56 -2.953037 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.846117D+00
MO Center= -1.0D+00, -6.0D-02, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.334761 3 C s 64 5.941918 3 C s
76 -2.931914 3 C dxx 79 -2.946529 3 C dyy
81 -2.935171 3 C dzz 85 -2.546514 3 C dyy
87 -2.450062 3 C dzz 82 -2.429187 3 C dxx
72 -1.936923 3 C s 60 -1.661127 3 C s
Vector 352 Occ=0.000000D+00 E= 8.939823D+00
MO Center= 1.6D+00, 4.4D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.331703 9 C s 155 5.585868 6 C s
246 -5.292572 9 C s 271 -4.006575 10 C s
184 -3.341376 7 C s 238 3.183042 9 C s
151 3.003188 6 C s 217 2.899451 8 C s
275 -2.817470 10 C s 248 -2.799872 9 C py
Vector 353 Occ=0.000000D+00 E= 8.945814D+00
MO Center= 1.4D+00, 5.5D-01, -9.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.908680 8 C s 130 7.037214 5 C s
188 -6.122817 7 C s 213 -5.655679 8 C s
126 -5.406637 5 C s 184 5.194890 7 C s
159 -4.464332 6 C s 271 4.177849 10 C s
68 4.061577 3 C s 275 -3.782142 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054759D+00
MO Center= 1.3D+00, 5.0D-01, -8.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.218202 5 C s 155 -6.897321 6 C s
271 -6.506182 10 C s 184 6.244488 7 C s
242 6.024850 9 C s 213 -5.627099 8 C s
68 -2.503335 3 C s 151 -2.408702 6 C s
217 2.416782 8 C s 122 2.309443 5 C s
Vector 355 Occ=0.000000D+00 E= 1.779278D+01
MO Center= -2.9D+00, -1.2D+00, 2.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.933218 1 O s 10 5.903691 1 O s
43 3.689565 2 C s 97 -3.343568 4 O s
93 -3.217585 4 O s 14 -3.137762 1 O s
18 -2.997921 1 O dxx 21 -2.988989 1 O dyy
23 -3.000213 1 O dzz 130 -2.573724 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784019D+01
MO Center= -2.3D+00, 3.0D-01, 3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.966325 4 O s 93 6.784680 4 O s
43 3.915496 2 C s 6 3.357652 1 O s
105 -3.004298 4 O dxx 108 -3.001755 4 O dyy
110 -2.994969 4 O dzz 10 2.607810 1 O s
116 -2.607285 4 O dzz 111 -2.550704 4 O dxx
Vector 357 Occ=0.000000D+00 E= 3.455192D+01
MO Center= 1.6D+00, 5.4D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.837539 9 C s 180 2.774241 7 C s
184 2.751196 7 C s 209 2.749611 8 C s
238 2.736718 9 C s 151 2.675099 6 C s
39 2.539855 2 C s 267 2.378933 10 C s
155 2.238661 6 C s 72 -2.192208 3 C s
Vector 358 Occ=0.000000D+00 E= 3.561253D+01
MO Center= 1.0D-01, -3.4D-01, 4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.592459 2 C s 217 6.559593 8 C s
213 -5.306960 8 C s 68 4.749237 3 C s
43 4.317388 2 C s 159 -4.314689 6 C s
35 3.628549 2 C s 131 3.414934 5 C px
209 -3.416512 8 C s 64 2.953820 3 C s
Vector 359 Occ=0.000000D+00 E= 3.572820D+01
MO Center= -2.0D-02, -2.1D-01, 5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.763332 2 C s 68 -4.593660 3 C s
155 -4.048618 6 C s 267 2.844709 10 C s
31 -2.612749 2 C s 35 2.585536 2 C s
43 2.537753 2 C s 151 -2.501441 6 C s
180 -2.147258 7 C s 53 -2.078048 2 C dxx
Vector 360 Occ=0.000000D+00 E= 3.581303D+01
MO Center= 2.0D+00, 4.2D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.985674 9 C s 184 -5.841398 7 C s
246 -4.220775 9 C s 238 3.904427 9 C s
155 3.714518 6 C s 180 -3.346403 7 C s
234 -3.325470 9 C s 176 2.788829 7 C s
256 -2.711396 9 C dxx 248 -2.590748 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593477D+01
MO Center= 7.4D-01, -9.5D-02, -3.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.555435 8 C s 188 -6.009354 7 C s
271 5.897341 10 C s 43 -5.732899 2 C s
130 5.668605 5 C s 39 -4.959121 2 C s
184 4.392988 7 C s 213 -3.889374 8 C s
267 3.312420 10 C s 74 -2.911755 3 C py
Vector 362 Occ=0.000000D+00 E= 3.602091D+01
MO Center= 2.3D-01, 4.7D-01, 3.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.687873 8 C s 130 6.586600 5 C s
246 -4.698601 9 C s 213 -4.660594 8 C s
126 -4.442133 5 C s 275 -4.086052 10 C s
159 -4.045757 6 C s 64 -3.860651 3 C s
72 3.670726 3 C s 242 3.644701 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621657D+01
MO Center= 4.0D-01, 2.1D-01, 4.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.814892 5 C s 217 -5.094309 8 C s
68 -4.239198 3 C s 122 4.058847 5 C s
118 -3.010346 5 C s 267 2.737971 10 C s
143 -2.712310 5 C dyy 151 2.647199 6 C s
130 -2.528059 5 C s 85 2.111924 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664039D+01
MO Center= 1.1D+00, 3.7D-01, -6.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.317132 5 C s 155 -5.096712 6 C s
271 -4.712892 10 C s 68 -4.065244 3 C s
184 3.813655 7 C s 242 3.731652 9 C s
267 -3.613909 10 C s 180 3.437737 7 C s
151 -3.189235 6 C s 238 3.201738 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747061D+01
MO Center= -3.0D+00, -1.3D+00, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.050227 1 O s 6 4.916725 1 O s
43 4.281482 2 C s 2 -4.040946 1 O s
14 -3.541077 1 O s 97 -2.990515 4 O s
130 -2.969369 5 C s 1 2.516319 1 O s
24 -2.364440 1 O dxx 27 -2.329011 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.759954D+01
MO Center= -2.3D+00, 4.1D-01, 3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.300839 4 O s 93 4.759109 4 O s
43 4.185517 2 C s 89 -4.052508 4 O s
88 2.518587 4 O s 116 -2.468549 4 O dzz
111 -2.430267 4 O dxx 114 -2.415557 4 O dyy
10 2.267541 1 O s 105 -2.214085 4 O dxx
center of mass
--------------
x = -0.07991733 y = 0.00032140 z = 0.08444404
moments of inertia (a.u.)
------------------
749.018535467303 -582.429877740820 199.480983196567
-582.429877740820 2046.412470673494 45.619791994449
199.480983196567 45.619791994449 2742.985956148070
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.632047 1.702608 1.702608 -1.773170
1 0 1 0 0.030196 0.834419 0.834419 -1.638643
1 0 0 1 -0.150809 -2.936542 -2.936542 5.722275
2 2 0 0 -46.767891 -570.097114 -570.097114 1093.426337
2 1 1 0 -1.862751 -157.834196 -157.834196 313.805641
2 1 0 1 0.224116 54.187832 54.187832 -108.151549
2 0 2 0 -42.185734 -227.705514 -227.705514 413.225294
2 0 1 1 -0.038543 12.488949 12.488949 -25.016440
2 0 0 2 -45.369104 -31.301573 -31.301573 17.234042
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.908443 -3.156270 0.504158 -0.000338 0.000687 0.000526
2 C -3.260260 -2.995519 0.459950 0.003732 0.000227 0.000079
3 C -2.398842 -0.254643 0.361051 -0.004498 -0.000748 -0.000525
4 O -3.974356 1.408337 0.573877 0.002798 0.000767 0.001606
5 C 0.331969 0.338608 0.049674 0.000385 0.000718 -0.001025
6 C 1.077780 2.873048 0.017954 -0.001078 -0.001099 0.000281
7 C 3.606577 3.505680 -0.254330 0.000531 -0.000050 -0.000118
8 C 5.422613 1.612815 -0.483879 0.000485 0.000219 0.000063
9 C 4.697975 -0.914580 -0.442098 -0.000086 0.000242 0.000119
10 C 2.164545 -1.551566 -0.183633 -0.000541 -0.000054 -0.000112
11 H -6.508311 -1.427016 0.486401 0.001159 -0.001084 -0.001326
12 H -2.521083 -4.036630 -1.166310 -0.000590 -0.000330 -0.000244
13 H -2.476219 -3.857492 2.173458 -0.001394 0.000472 0.000552
14 H -0.349733 4.321791 0.209310 -0.000061 0.000745 0.000111
15 H 4.159469 5.472802 -0.282652 -0.000487 0.000259 0.000062
16 H 7.394551 2.104388 -0.697464 -0.000054 -0.000120 -0.000155
17 H 6.100544 -2.391525 -0.610235 -0.000085 -0.000458 0.000203
18 H 1.635872 -3.524557 -0.162655 0.000121 -0.000395 -0.000097
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 64.10 |
----------------------------------------
| WALL | 0.04 | 64.47 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -460.26415078 -4.8D-04 0.00183 0.00045 0.05437 0.18284 4254.0
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 1.40413 -0.00081
2 Stretch 1 11 0.96862 -0.00139
3 Stretch 2 3 1.52126 -0.00075
4 Stretch 2 12 1.09413 0.00015
5 Stretch 2 13 1.09654 -0.00027
6 Stretch 3 4 1.21746 -0.00121
7 Stretch 3 5 1.48794 -0.00077
8 Stretch 5 6 1.39813 -0.00054
9 Stretch 5 10 1.39862 -0.00002
10 Stretch 6 7 1.38693 0.00032
11 Stretch 6 14 1.08103 0.00058
12 Stretch 7 8 1.39342 0.00031
13 Stretch 7 15 1.08140 0.00012
14 Stretch 8 9 1.39150 0.00031
15 Stretch 8 16 1.08136 -0.00007
16 Stretch 9 10 1.38911 -0.00002
17 Stretch 9 17 1.08150 0.00026
18 Stretch 10 18 1.08095 0.00035
19 Bend 1 2 3 110.94008 -0.00039
20 Bend 1 2 12 109.84004 -0.00048
21 Bend 1 2 13 109.79430 0.00002
22 Bend 2 1 11 105.64502 -0.00074
23 Bend 2 3 4 118.73631 0.00183
24 Bend 2 3 5 119.73490 -0.00075
25 Bend 3 2 12 110.23667 0.00067
26 Bend 3 2 13 108.16032 -0.00005
27 Bend 3 5 6 118.54632 -0.00025
28 Bend 3 5 10 122.15974 -0.00020
29 Bend 4 3 5 121.52173 -0.00108
30 Bend 5 6 7 120.34138 -0.00006
31 Bend 5 6 14 118.80976 0.00028
32 Bend 5 10 9 120.28636 -0.00003
33 Bend 5 10 18 120.69015 0.00014
34 Bend 6 5 10 119.29041 0.00045
35 Bend 6 7 8 120.06466 -0.00005
36 Bend 6 7 15 119.65910 -0.00027
37 Bend 7 6 14 120.84886 -0.00023
38 Bend 7 8 9 119.96574 -0.00028
39 Bend 7 8 16 120.11367 0.00020
40 Bend 8 7 15 120.27606 0.00032
41 Bend 8 9 10 120.04975 -0.00002
42 Bend 8 9 17 120.27600 0.00022
43 Bend 9 8 16 119.92052 0.00008
44 Bend 9 10 18 119.02341 -0.00011
45 Bend 10 9 17 119.67425 -0.00020
46 Bend 12 2 13 107.79898 0.00026
47 Torsion 1 2 3 4 6.88026 0.00068
48 Torsion 1 2 3 5 -174.07110 0.00039
49 Torsion 2 3 5 6 -178.67661 0.00022
50 Torsion 2 3 5 10 0.63496 0.00015
51 Torsion 3 2 1 11 -0.90107 0.00060
52 Torsion 3 5 6 7 179.64320 -0.00004
53 Torsion 3 5 6 14 -0.34778 -0.00003
54 Torsion 3 5 10 9 -179.25973 0.00010
55 Torsion 3 5 10 18 0.63274 0.00005
56 Torsion 4 3 2 12 128.77597 0.00027
57 Torsion 4 3 2 13 -113.59193 0.00093
58 Torsion 4 3 5 6 0.34479 -0.00006
59 Torsion 4 3 5 10 179.65637 -0.00013
60 Torsion 5 3 2 12 -52.17539 -0.00003
61 Torsion 5 3 2 13 65.45671 0.00063
62 Torsion 5 6 7 8 -0.36363 -0.00005
63 Torsion 5 6 7 15 179.78737 -0.00002
64 Torsion 5 10 9 8 -0.35247 -0.00006
65 Torsion 5 10 9 17 179.64643 -0.00006
66 Torsion 6 5 10 9 0.04689 0.00002
67 Torsion 6 5 10 18 179.93936 -0.00002
68 Torsion 6 7 8 9 0.05615 0.00001
69 Torsion 6 7 8 16 179.96022 -0.00000
70 Torsion 7 6 5 10 0.31143 0.00004
71 Torsion 7 8 9 10 0.30143 0.00005
72 Torsion 7 8 9 17 -179.69746 0.00005
73 Torsion 8 7 6 14 179.62716 -0.00005
74 Torsion 8 9 10 18 179.75329 -0.00002
75 Torsion 9 8 7 15 179.90421 -0.00002
76 Torsion 10 5 6 14 -179.67955 0.00004
77 Torsion 10 9 8 16 -179.60282 0.00006
78 Torsion 11 1 2 12 -123.02819 0.00034
79 Torsion 11 1 2 13 118.59725 0.00030
80 Torsion 14 6 7 15 -0.22183 -0.00003
81 Torsion 15 7 8 16 -0.19172 -0.00003
82 Torsion 16 8 9 17 0.39829 0.00006
83 Torsion 17 9 10 18 -0.24781 -0.00002
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.61128E-07
Largest S eigenvalue : 5.74672E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.61D-07 2.05D-06 2.84D-06 5.75D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 4258.2
Time prior to 1st pass: 4258.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2639091019 -9.44D+02 4.00D-04 2.19D-03 4292.3
d= 0,ls=0.0,diis 2 -460.2643077705 -3.99D-04 3.25D-05 4.30D-05 4327.2
d= 0,ls=0.0,diis 3 -460.2643076907 7.98D-08 1.44D-05 7.27D-05 4362.1
d= 0,ls=0.0,diis 4 -460.2643142844 -6.59D-06 3.30D-06 3.17D-06 4396.5
d= 0,ls=0.0,diis 5 -460.2643144752 -1.91D-07 1.58D-06 1.25D-06 4429.8
Total DFT energy = -460.264314475182
One electron energy = -1583.876286402543
Coulomb energy = 703.028081535167
Exchange-Corr. energy = -63.641899894689
Nuclear repulsion energy = 484.225790286883
Numeric. integr. density = 71.999941707546
Total iterative time = 171.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913966D+01
MO Center= -2.1D+00, 7.4D-01, 3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552678 4 O s 89 0.463309 4 O s
97 0.043784 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912868D+01
MO Center= -3.1D+00, -1.7D+00, 2.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463294 1 O s
10 0.035598 1 O s 43 0.030476 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028210D+01
MO Center= -1.3D+00, -1.4D-01, 1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565238 3 C s 60 0.452938 3 C s
68 0.060655 3 C s 64 0.034328 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023714D+01
MO Center= -1.7D+00, -1.6D+00, 2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565295 2 C s 31 0.452912 2 C s
39 0.077464 2 C s 43 0.052252 2 C s
35 0.030262 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020879D+01
MO Center= 2.1D-01, 1.5D-01, 2.6D-02, r^2= 9.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555420 5 C s 118 0.444718 5 C s
262 0.103016 10 C s 263 0.082527 10 C s
126 0.051388 5 C s 130 -0.041862 5 C s
217 -0.037002 8 C s 122 0.036123 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020723D+01
MO Center= 1.1D+00, -7.9D-01, -8.4D-02, r^2= 9.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555011 10 C s 263 0.444520 10 C s
117 -0.103059 5 C s 118 -0.082511 5 C s
267 0.039934 10 C s 271 0.039602 10 C s
217 0.029885 8 C s 188 -0.028630 7 C s
233 0.027714 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020446D+01
MO Center= 2.9D+00, 8.5D-01, -2.5D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561931 8 C s 205 0.450223 8 C s
213 0.052353 8 C s 217 -0.050426 8 C s
233 0.050618 9 C s 234 0.040655 9 C s
209 0.037626 8 C s 130 -0.036404 5 C s
175 0.032251 7 C s 176 0.025938 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020121D+01
MO Center= 2.5D+00, -4.7D-01, -2.3D-01, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562013 9 C s 234 0.450258 9 C s
242 0.051060 9 C s 204 -0.050234 8 C s
205 -0.040162 8 C s 238 0.037016 9 C s
217 0.034365 8 C s 262 -0.027755 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020031D+01
MO Center= 7.1D-01, 1.6D+00, -9.7D-03, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.534505 6 C s 147 0.428183 6 C s
175 0.181712 7 C s 176 0.145688 7 C s
155 0.040655 6 C s 151 0.038113 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019932D+01
MO Center= 1.8D+00, 1.8D+00, -1.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.534042 7 C s 176 0.427818 7 C s
146 -0.182365 6 C s 147 -0.145963 6 C s
184 0.049675 7 C s 180 0.035764 7 C s
217 0.035653 8 C s 188 -0.033448 7 C s
204 -0.030773 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075119D+00
MO Center= -2.0D+00, 1.7D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.432628 4 O s 97 0.309012 4 O s
64 0.206571 3 C s 6 0.175632 1 O s
89 -0.149295 4 O s 10 0.107198 1 O s
35 0.096777 2 C s 88 -0.096927 4 O s
68 0.093778 3 C s 60 -0.091595 3 C s
Vector 12 Occ=2.000000D+00 E=-1.023283D+00
MO Center= -2.8D+00, -1.2D+00, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.477498 1 O s 10 0.316366 1 O s
93 -0.200242 4 O s 2 -0.161027 1 O s
97 -0.146144 4 O s 35 0.129367 2 C s
1 -0.104397 1 O s 291 0.081352 11 H s
89 0.068451 4 O s 36 -0.067878 2 C px
Vector 13 Occ=2.000000D+00 E=-8.861430D-01
MO Center= 1.4D+00, 4.4D-01, -9.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220600 5 C s 267 0.220176 10 C s
151 0.205543 6 C s 209 0.200622 8 C s
238 0.198536 9 C s 180 0.192362 7 C s
126 0.084508 5 C s 118 -0.083740 5 C s
263 -0.080037 10 C s 147 -0.074915 6 C s
Vector 14 Occ=2.000000D+00 E=-7.934314D-01
MO Center= 8.9D-01, 2.6D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260825 5 C s 209 -0.251089 8 C s
180 -0.185557 7 C s 64 0.163978 3 C s
267 0.135162 10 C s 238 -0.124311 9 C s
35 0.115117 2 C s 93 -0.112903 4 O s
97 -0.106410 4 O s 118 -0.097692 5 C s
Vector 15 Occ=2.000000D+00 E=-7.747550D-01
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278636 6 C s 238 -0.271591 9 C s
267 -0.224692 10 C s 180 0.219167 7 C s
242 -0.103719 9 C s 147 -0.103008 6 C s
234 0.101180 9 C s 155 0.096271 6 C s
263 0.082996 10 C s 176 -0.081566 7 C s
Vector 16 Occ=2.000000D+00 E=-7.288646D-01
MO Center= -8.4D-01, -7.8D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343613 2 C s 64 0.177928 3 C s
6 -0.156152 1 O s 209 0.151865 8 C s
31 -0.119879 2 C s 267 -0.117646 10 C s
130 0.108834 5 C s 10 -0.107130 1 O s
66 -0.101411 3 C py 43 -0.097243 2 C s
Vector 17 Occ=2.000000D+00 E=-6.488705D-01
MO Center= 7.6D-01, 1.6D-01, -3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226812 8 C s 122 0.184045 5 C s
267 -0.172546 10 C s 35 -0.151289 2 C s
64 0.150060 3 C s 180 -0.138723 7 C s
43 0.114780 2 C s 65 0.102960 3 C px
130 -0.101990 5 C s 151 -0.092633 6 C s
Vector 18 Occ=2.000000D+00 E=-6.302409D-01
MO Center= 1.3D+00, 3.7D-01, -8.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225777 9 C s 151 0.220668 6 C s
180 -0.181826 7 C s 267 -0.179662 10 C s
124 0.133423 5 C py 211 -0.127096 8 C py
120 0.094502 5 C py 35 0.092677 2 C s
207 -0.091102 8 C py 268 0.091083 10 C px
Vector 19 Occ=2.000000D+00 E=-5.786745D-01
MO Center= -4.9D-02, -1.5D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234783 3 C s 93 -0.138091 4 O s
217 0.135697 8 C s 97 -0.124504 4 O s
123 -0.125099 5 C px 122 -0.107995 5 C s
37 0.106847 2 C py 238 0.104441 9 C s
153 0.102472 6 C py 7 -0.101371 1 O px
Vector 20 Occ=2.000000D+00 E=-5.496538D-01
MO Center= -1.6D-01, -1.5D-01, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.212809 2 C s 37 -0.135092 2 C py
74 0.133557 3 C py 8 -0.120586 1 O py
73 0.112803 3 C px 66 0.108737 3 C py
130 -0.103896 5 C s 65 0.098787 3 C px
269 -0.098504 10 C py 362 0.096883 18 H s
Vector 21 Occ=2.000000D+00 E=-5.139866D-01
MO Center= -3.7D-02, 1.5D-01, 4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.143024 4 O px 97 -0.138005 4 O s
64 0.133992 3 C s 210 -0.127725 8 C px
151 -0.120767 6 C s 180 0.114567 7 C s
93 -0.110900 4 O s 66 0.109558 3 C py
8 -0.108098 1 O py 98 0.107976 4 O px
Vector 22 Occ=2.000000D+00 E=-4.862654D-01
MO Center= -1.5D+00, -1.1D+00, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.232655 2 C pz 34 0.163880 2 C pz
302 -0.158186 12 H s 67 0.140189 3 C pz
312 0.132668 13 H s 42 0.127505 2 C pz
9 0.122079 1 O pz 301 -0.111318 12 H s
96 0.104958 4 O pz 13 0.100250 1 O pz
Vector 23 Occ=2.000000D+00 E=-4.843763D-01
MO Center= -2.8D-01, 1.2D-03, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.206223 2 C s 130 -0.162003 5 C s
97 0.158091 4 O s 95 0.148150 4 O py
65 0.144337 3 C px 93 0.135523 4 O s
74 0.114928 3 C py 72 -0.110333 3 C s
91 0.105155 4 O py 99 0.102705 4 O py
Vector 24 Occ=2.000000D+00 E=-4.751122D-01
MO Center= 2.4D-01, -1.7D-01, 7.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.160048 5 C s 7 0.146928 1 O px
72 0.141369 3 C s 268 -0.134531 10 C px
36 -0.128556 2 C px 124 -0.125225 5 C py
43 -0.118162 2 C s 182 0.115246 7 C py
239 0.111591 9 C px 11 0.107198 1 O px
Vector 25 Occ=2.000000D+00 E=-4.648592D-01
MO Center= 1.1D+00, 4.4D-01, -7.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.158238 9 C py 153 0.146018 6 C py
122 -0.140409 5 C s 236 0.111690 9 C py
211 -0.111003 8 C py 181 -0.110325 7 C px
94 0.105516 4 O px 209 0.103347 8 C s
149 0.102146 6 C py 182 -0.097784 7 C py
Vector 26 Occ=2.000000D+00 E=-4.487009D-01
MO Center= 1.4D+00, 4.9D-01, -9.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.157523 9 C px 152 0.151437 6 C px
322 -0.132629 14 H s 352 0.129697 17 H s
269 -0.127960 10 C py 182 -0.127042 7 C py
153 -0.123244 6 C py 235 0.110335 9 C px
240 -0.109863 9 C py 148 0.105695 6 C px
Vector 27 Occ=2.000000D+00 E=-4.324431D-01
MO Center= -1.2D+00, -3.0D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173738 1 O px 94 -0.163454 4 O px
95 0.143823 4 O py 97 0.143133 4 O s
130 0.135222 5 C s 11 0.133960 1 O px
36 -0.130791 2 C px 66 -0.124825 3 C py
37 0.120231 2 C py 3 0.118194 1 O px
Vector 28 Occ=2.000000D+00 E=-4.109466D-01
MO Center= -3.8D-01, -2.6D-03, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.185255 4 O pz 100 0.157524 4 O pz
125 0.152376 5 C pz 67 0.142382 3 C pz
92 0.126290 4 O pz 38 -0.118897 2 C pz
154 0.113329 6 C pz 270 0.109894 10 C pz
9 -0.099008 1 O pz 121 0.096962 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.875717D-01
MO Center= 1.4D+00, 4.1D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.156560 8 C px 152 0.138022 6 C px
181 -0.137144 7 C px 342 0.135250 16 H s
239 -0.134503 9 C px 268 0.131740 10 C px
341 0.116969 16 H s 206 0.109958 8 C px
214 0.099852 8 C px 240 -0.099859 9 C py
Vector 30 Occ=2.000000D+00 E=-3.808205D-01
MO Center= 1.1D-01, 4.0D-01, 4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.245122 4 O pz 100 0.209117 4 O pz
92 0.166997 4 O pz 67 0.137942 3 C pz
212 -0.136387 8 C pz 241 -0.134957 9 C pz
183 -0.125094 7 C pz 270 -0.108593 10 C pz
63 0.093746 3 C pz 154 -0.092637 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.716067D-01
MO Center= 8.8D-01, 3.7D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136637 8 C py 124 0.128163 5 C py
322 -0.125075 14 H s 182 0.120172 7 C py
153 -0.119503 6 C py 240 0.115196 9 C py
269 -0.111376 10 C py 8 0.109748 1 O py
43 -0.109448 2 C s 352 -0.107816 17 H s
Vector 32 Occ=2.000000D+00 E=-3.564868D-01
MO Center= -1.9D+00, -8.7D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.269207 1 O py 12 0.215934 1 O py
4 0.188047 1 O py 10 -0.182983 1 O s
6 -0.137059 1 O s 94 0.135501 4 O px
7 0.133028 1 O px 66 0.130974 3 C py
11 0.121492 1 O px 98 0.118281 4 O px
Vector 33 Occ=2.000000D+00 E=-2.923524D-01
MO Center= -1.2D+00, -7.1D-01, 1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.302082 1 O pz 13 0.279582 1 O pz
5 0.207911 1 O pz 212 0.125441 8 C pz
183 0.120976 7 C pz 125 -0.119312 5 C pz
303 0.118928 12 H s 96 0.111232 4 O pz
270 -0.107242 10 C pz 313 -0.104498 13 H s
Vector 34 Occ=2.000000D+00 E=-2.843428D-01
MO Center= -1.6D+00, 2.6D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.260095 4 O py 99 0.253287 4 O py
94 0.249785 4 O px 98 0.243050 4 O px
91 0.182245 4 O py 90 0.173495 4 O px
37 0.158322 2 C py 130 -0.144167 5 C s
123 0.127894 5 C px 217 -0.119474 8 C s
Vector 35 Occ=2.000000D+00 E=-2.809186D-01
MO Center= 1.4D+00, 4.7D-01, -9.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.218597 6 C pz 241 -0.217932 9 C pz
245 -0.181059 9 C pz 158 0.177797 6 C pz
183 0.168006 7 C pz 270 -0.166773 10 C pz
150 0.143639 6 C pz 237 -0.143456 9 C pz
187 0.139624 7 C pz 274 -0.138382 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774672D-01
MO Center= -3.3D-01, -3.6D-01, 6.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253019 1 O pz 13 0.236973 1 O pz
125 0.181157 5 C pz 5 0.174334 1 O pz
212 -0.172807 8 C pz 129 0.146495 5 C pz
216 -0.143714 8 C pz 121 0.117073 5 C pz
208 -0.113592 8 C pz 270 0.109564 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.254707D-02
MO Center= 9.4D-02, 2.7D-01, 4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.297974 3 C pz 133 0.297003 5 C pz
67 0.235780 3 C pz 216 0.234476 8 C pz
100 -0.224448 4 O pz 162 -0.216188 6 C pz
96 -0.202091 4 O pz 278 -0.190702 10 C pz
220 0.189608 8 C pz 212 0.178382 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.653125D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.481874 10 C pz 249 0.450415 9 C pz
191 -0.399596 7 C pz 162 0.353752 6 C pz
274 -0.314539 10 C pz 245 0.310528 9 C pz
187 -0.303932 7 C pz 158 0.301463 6 C pz
154 0.206000 6 C pz 183 -0.206945 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.624946D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.947248 2 C s 131 4.570691 5 C px
217 3.952930 8 C s 130 3.084272 5 C s
159 -2.352631 6 C s 246 -2.171322 9 C s
72 2.022759 3 C s 354 -1.978853 17 H s
74 1.446175 3 C py 247 1.356136 9 C px
Vector 40 Occ=0.000000D+00 E=-6.446617D-04
MO Center= 1.7D+00, 1.4D-01, -9.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.061117 2 C s 188 -2.352630 7 C s
344 2.300862 16 H s 334 1.916137 15 H s
218 -1.901419 8 C px 364 -1.706609 18 H s
277 -1.633634 10 C py 159 -1.414704 6 C s
131 1.247186 5 C px 247 1.204564 9 C px
Vector 41 Occ=0.000000D+00 E= 5.661991D-03
MO Center= 8.4D-01, 6.1D-01, -4.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.195355 9 C s 217 2.997423 8 C s
334 -2.451611 15 H s 354 2.336768 17 H s
324 -2.230463 14 H s 130 2.130149 5 C s
275 -2.087759 10 C s 190 1.971711 7 C py
160 -1.809962 6 C px 219 -1.803073 8 C py
Vector 42 Occ=0.000000D+00 E= 1.151682D-02
MO Center= 5.1D-01, 1.2D-01, 1.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.062452 12 H s 314 -0.939794 13 H s
220 -0.808310 8 C pz 217 -0.702064 8 C s
130 -0.617762 5 C s 191 0.567322 7 C pz
344 -0.560754 16 H s 46 0.482936 2 C pz
218 0.470654 8 C px 249 0.441913 9 C pz
Vector 43 Occ=0.000000D+00 E= 2.055656D-02
MO Center= -1.6D-01, -1.1D-01, -5.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.922269 18 H s 130 -3.409001 5 C s
277 3.182632 10 C py 72 -2.963474 3 C s
334 2.953812 15 H s 344 -2.935149 16 H s
246 2.885971 9 C s 131 -2.519195 5 C px
218 2.344217 8 C px 190 -2.195202 7 C py
Vector 44 Occ=0.000000D+00 E= 2.526333D-02
MO Center= 3.7D-02, -1.4D+00, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.756675 13 H s 304 -3.219589 12 H s
46 -2.318724 2 C pz 43 -1.966060 2 C s
75 1.511524 3 C pz 130 1.402665 5 C s
344 1.359369 16 H s 218 -1.319681 8 C px
133 -0.993363 5 C pz 217 0.949957 8 C s
Vector 45 Occ=0.000000D+00 E= 2.735986D-02
MO Center= 1.4D+00, 2.6D-01, -2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.988932 5 C s 354 -4.698097 17 H s
324 -4.216808 14 H s 248 -4.075624 9 C py
344 3.948370 16 H s 161 3.847219 6 C py
218 -3.747395 8 C px 246 -3.572775 9 C s
217 3.450670 8 C s 131 2.953608 5 C px
Vector 46 Occ=0.000000D+00 E= 3.964762D-02
MO Center= -1.8D-01, -1.4D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.905458 9 C s 130 -8.926518 5 C s
72 -8.367966 3 C s 131 -8.088829 5 C px
161 -5.809748 6 C py 159 4.260878 6 C s
188 3.931754 7 C s 275 3.904179 10 C s
43 -3.838504 2 C s 73 -3.315934 3 C px
Vector 47 Occ=0.000000D+00 E= 5.195541D-02
MO Center= 9.8D-01, 1.4D+00, -1.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.108844 5 C s 217 12.121798 8 C s
188 -8.372891 7 C s 190 6.879256 7 C py
159 -6.356212 6 C s 334 -6.260375 15 H s
43 -5.236169 2 C s 275 -5.027051 10 C s
218 -4.987801 8 C px 324 4.965427 14 H s
Vector 48 Occ=0.000000D+00 E= 5.912883D-02
MO Center= 1.5D+00, 4.9D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.814648 13 H s 43 -1.576149 2 C s
133 1.409331 5 C pz 304 -1.182033 12 H s
75 -1.082896 3 C pz 220 -0.859514 8 C pz
364 -0.850237 18 H s 130 0.839234 5 C s
354 0.748258 17 H s 188 -0.633399 7 C s
Vector 49 Occ=0.000000D+00 E= 6.183600D-02
MO Center= 9.2D-03, -1.2D+00, -1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.616381 2 C s 364 7.099466 18 H s
130 -5.548925 5 C s 354 -5.140171 17 H s
188 4.905688 7 C s 277 4.654305 10 C py
248 -4.234298 9 C py 72 -3.632685 3 C s
275 -3.442788 10 C s 304 -2.927565 12 H s
Vector 50 Occ=0.000000D+00 E= 7.384660D-02
MO Center= -2.4D-01, -1.0D+00, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.096520 2 C s 131 16.748118 5 C px
246 -9.472572 9 C s 159 -8.830957 6 C s
74 8.246988 3 C py 45 6.308723 2 C py
73 6.110701 3 C px 188 -5.758369 7 C s
72 5.554924 3 C s 130 4.941029 5 C s
Vector 51 Occ=0.000000D+00 E= 7.755346D-02
MO Center= 9.9D-01, 3.6D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.198242 2 C s 131 2.612470 5 C px
246 -1.799630 9 C s 72 1.497021 3 C s
162 -1.367262 6 C pz 249 1.328527 9 C pz
74 1.212150 3 C py 73 1.204817 3 C px
75 -1.200901 3 C pz 217 -1.150917 8 C s
Vector 52 Occ=0.000000D+00 E= 9.630623D-02
MO Center= 1.4D+00, -5.2D-01, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.763890 2 C s 131 15.567797 5 C px
217 13.271973 8 C s 130 11.622484 5 C s
159 -10.731488 6 C s 246 -8.995920 9 C s
73 7.717094 3 C px 72 7.603139 3 C s
188 -7.370477 7 C s 277 -5.984300 10 C py
Vector 53 Occ=0.000000D+00 E= 9.895031D-02
MO Center= -9.1D-01, -4.6D-01, 2.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.280347 8 C s 130 9.377242 5 C s
248 -8.021247 9 C py 275 -7.687409 10 C s
131 5.284024 5 C px 246 -4.704928 9 C s
276 -4.576879 10 C px 354 -4.454784 17 H s
160 -4.284425 6 C px 73 -3.867105 3 C px
Vector 54 Occ=0.000000D+00 E= 9.975939D-02
MO Center= 5.1D-01, -3.5D-02, 9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 2.434354 13 H s 133 2.088353 5 C pz
278 -1.923726 10 C pz 191 1.903669 7 C pz
75 -1.826189 3 C pz 162 -1.722315 6 C pz
73 1.541464 3 C px 130 -1.487919 5 C s
217 -1.422786 8 C s 188 -1.352684 7 C s
Vector 55 Occ=0.000000D+00 E= 1.035406D-01
MO Center= 9.1D-01, 6.7D-02, -3.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.987270 8 C s 159 -14.521175 6 C s
275 -12.202531 10 C s 218 -8.932966 8 C px
130 8.786652 5 C s 188 -8.710706 7 C s
131 7.569844 5 C px 344 7.334597 16 H s
43 6.630484 2 C s 246 -5.715777 9 C s
Vector 56 Occ=0.000000D+00 E= 1.084229D-01
MO Center= 2.5D+00, 1.2D+00, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.111430 3 C s 188 -6.846465 7 C s
218 -6.497580 8 C px 334 6.430773 15 H s
277 -6.025544 10 C py 130 5.849664 5 C s
344 5.689199 16 H s 190 -5.452552 7 C py
43 5.362010 2 C s 247 4.723528 9 C px
Vector 57 Occ=0.000000D+00 E= 1.134934D-01
MO Center= 8.7D-01, 1.7D-01, -2.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.374723 5 C s 246 -7.282780 9 C s
72 7.118094 3 C s 190 4.647115 7 C py
354 4.571893 17 H s 132 4.323298 5 C py
188 -4.205015 7 C s 334 -4.056699 15 H s
131 3.865942 5 C px 218 -3.672821 8 C px
Vector 58 Occ=0.000000D+00 E= 1.150796D-01
MO Center= 1.9D+00, 1.7D-01, -5.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.813965 5 C s 190 8.162054 7 C py
188 -8.104157 7 C s 217 7.227629 8 C s
354 6.959920 17 H s 277 -6.555559 10 C py
132 6.457945 5 C py 334 -6.284371 15 H s
72 6.197389 3 C s 364 -5.933741 18 H s
Vector 59 Occ=0.000000D+00 E= 1.187748D-01
MO Center= 1.1D+00, -1.2D-01, -1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.189317 7 C s 246 -14.051383 9 C s
219 -11.586373 8 C py 364 9.735610 18 H s
277 8.485514 10 C py 275 -7.296442 10 C s
248 -6.888094 9 C py 324 -6.647183 14 H s
159 5.710212 6 C s 161 4.766009 6 C py
Vector 60 Occ=0.000000D+00 E= 1.261621D-01
MO Center= 1.6D+00, 1.9D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.202360 9 C s 249 3.780776 9 C pz
220 -3.418130 8 C pz 72 -2.927849 3 C s
190 2.604081 7 C py 191 2.510054 7 C pz
278 -2.520580 10 C pz 161 -2.405233 6 C py
248 2.212393 9 C py 217 2.133981 8 C s
Vector 61 Occ=0.000000D+00 E= 1.284015D-01
MO Center= 1.0D+00, 2.8D-01, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.647523 8 C s 188 -13.406447 7 C s
130 12.876889 5 C s 218 -9.723794 8 C px
159 -9.149487 6 C s 43 -8.337635 2 C s
190 7.278382 7 C py 73 -5.502850 3 C px
275 -5.434139 10 C s 246 5.289201 9 C s
Vector 62 Occ=0.000000D+00 E= 1.303510D-01
MO Center= 4.9D-01, -9.8D-01, 5.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.334004 5 C s 217 19.442055 8 C s
43 -17.726228 2 C s 246 -14.586603 9 C s
248 -11.218694 9 C py 275 -10.645025 10 C s
218 -9.713556 8 C px 72 9.097080 3 C s
219 -7.893469 8 C py 344 7.285493 16 H s
Vector 63 Occ=0.000000D+00 E= 1.388906D-01
MO Center= 1.5D-02, -5.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.448457 8 C s 314 5.464008 13 H s
304 -5.051724 12 H s 46 -4.529692 2 C pz
133 -4.113251 5 C pz 161 -4.025925 6 C py
246 3.956955 9 C s 190 3.875569 7 C py
72 -3.589333 3 C s 43 -3.498699 2 C s
Vector 64 Occ=0.000000D+00 E= 1.409643D-01
MO Center= 7.5D-02, 5.7D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.837817 8 C s 275 -13.583833 10 C s
159 -12.360558 6 C s 190 9.460937 7 C py
161 -8.442446 6 C py 72 -7.934541 3 C s
189 -7.747239 7 C px 276 -7.115588 10 C px
73 -6.262224 3 C px 324 5.507945 14 H s
Vector 65 Occ=0.000000D+00 E= 1.487311D-01
MO Center= 3.4D-01, 1.4D+00, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.454810 2 C s 246 -21.824940 9 C s
74 16.391705 3 C py 131 15.756147 5 C px
73 14.666770 3 C px 161 13.680259 6 C py
188 13.643027 7 C s 190 -12.432849 7 C py
217 -12.177301 8 C s 324 -9.950155 14 H s
Vector 66 Occ=0.000000D+00 E= 1.566151D-01
MO Center= 1.6D-01, -7.2D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.124359 5 C pz 217 -4.474541 8 C s
278 -4.435198 10 C pz 314 3.312697 13 H s
75 -2.857632 3 C pz 304 -2.813966 12 H s
275 2.752456 10 C s 248 2.031404 9 C py
43 -1.953401 2 C s 188 -1.832694 7 C s
Vector 67 Occ=0.000000D+00 E= 1.585363D-01
MO Center= -3.2D-01, -4.2D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.206935 2 C pz 314 -5.399298 13 H s
304 5.324491 12 H s 75 -4.110743 3 C pz
43 4.073459 2 C s 246 -3.378694 9 C s
162 2.959608 6 C pz 159 -2.719857 6 C s
131 2.663867 5 C px 217 2.593338 8 C s
Vector 68 Occ=0.000000D+00 E= 1.622495D-01
MO Center= -6.5D-01, -1.0D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.739415 2 C s 246 -14.488995 9 C s
131 12.730826 5 C px 73 8.505363 3 C px
74 7.172978 3 C py 276 6.286885 10 C px
248 -5.881977 9 C py 354 -5.730637 17 H s
44 5.397063 2 C px 189 5.307071 7 C px
Vector 69 Occ=0.000000D+00 E= 1.658222D-01
MO Center= 1.1D+00, 9.0D-01, -6.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.979037 7 C s 246 -15.213525 9 C s
217 -13.838386 8 C s 43 13.103315 2 C s
219 -12.100558 8 C py 189 9.710629 7 C px
73 7.279819 3 C px 130 -7.071036 5 C s
74 6.185720 3 C py 334 -5.700922 15 H s
Vector 70 Occ=0.000000D+00 E= 1.710917D-01
MO Center= 5.5D-01, -4.9D-02, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.774253 9 C s 188 -6.415255 7 C s
219 5.551048 8 C py 217 -5.185076 8 C s
275 4.944219 10 C s 43 -4.654652 2 C s
133 4.541346 5 C pz 191 3.957226 7 C pz
162 -3.726511 6 C pz 220 -3.539953 8 C pz
Vector 71 Occ=0.000000D+00 E= 1.737855D-01
MO Center= 4.6D-01, 2.1D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.850879 9 C s 217 -21.100148 8 C s
43 -19.365717 2 C s 275 14.940301 10 C s
188 -14.450762 7 C s 74 -12.675525 3 C py
247 11.307849 9 C px 159 9.674206 6 C s
219 9.672740 8 C py 248 8.308287 9 C py
Vector 72 Occ=0.000000D+00 E= 1.786568D-01
MO Center= 2.9D-01, -1.4D+00, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.279803 8 C s 275 -17.906375 10 C s
364 13.654975 18 H s 159 -13.507818 6 C s
248 -12.179565 9 C py 218 -9.847369 8 C px
276 -9.384350 10 C px 277 9.209676 10 C py
130 8.701138 5 C s 354 -7.533735 17 H s
Vector 73 Occ=0.000000D+00 E= 1.866280D-01
MO Center= -3.7D-01, 2.3D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.780457 7 C s 130 42.678698 5 C s
72 32.507290 3 C s 43 -18.398822 2 C s
132 16.053379 5 C py 276 15.133514 10 C px
248 13.306271 9 C py 277 -11.182057 10 C py
131 10.416993 5 C px 159 -10.396163 6 C s
Vector 74 Occ=0.000000D+00 E= 2.002369D-01
MO Center= 3.0D-01, 2.6D-01, 8.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 43.790178 9 C s 188 -28.098404 7 C s
219 27.202329 8 C py 275 25.686887 10 C s
217 -22.360734 8 C s 248 19.705853 9 C py
189 -13.309230 7 C px 247 11.620584 9 C px
130 -11.171489 5 C s 72 -7.030857 3 C s
Vector 75 Occ=0.000000D+00 E= 2.088566D-01
MO Center= 6.6D-01, -1.2D-01, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.142101 5 C s 246 -59.435958 9 C s
72 44.397084 3 C s 131 27.064698 5 C px
43 -25.952949 2 C s 217 25.333798 8 C s
189 22.379198 7 C px 161 22.250726 6 C py
219 -21.929955 8 C py 275 -18.744264 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151158D-01
MO Center= 1.3D+00, 1.1D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.952820 8 C s 159 -22.724613 6 C s
275 -16.321649 10 C s 189 -13.291196 7 C px
72 -12.574112 3 C s 188 -11.075105 7 C s
43 9.831194 2 C s 218 -7.965375 8 C px
246 7.255200 9 C s 190 6.108682 7 C py
Vector 77 Occ=0.000000D+00 E= 2.202305D-01
MO Center= -2.4D-01, -4.8D-01, -7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.997652 8 C s 43 31.060245 2 C s
159 -30.100595 6 C s 188 -24.653696 7 C s
131 22.332303 5 C px 275 -13.025550 10 C s
74 12.902672 3 C py 189 -11.258258 7 C px
130 10.412938 5 C s 190 9.726964 7 C py
Vector 78 Occ=0.000000D+00 E= 2.207941D-01
MO Center= 4.6D-02, -2.6D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 61.191707 8 C s 159 -34.100555 6 C s
131 30.406475 5 C px 130 30.235737 5 C s
275 -26.971693 10 C s 188 -25.945062 7 C s
43 18.577909 2 C s 246 -15.851760 9 C s
132 12.770918 5 C py 190 12.277875 7 C py
Vector 79 Occ=0.000000D+00 E= 2.255660D-01
MO Center= -1.5D-01, -2.5D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 55.651093 2 C s 131 36.096490 5 C px
74 28.229492 3 C py 188 -27.579271 7 C s
159 -26.937939 6 C s 73 21.822759 3 C px
247 17.220870 9 C px 219 15.741256 8 C py
72 15.369943 3 C s 276 12.743489 10 C px
Vector 80 Occ=0.000000D+00 E= 2.357395D-01
MO Center= 6.3D-02, 2.8D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.403142 5 C s 72 19.410964 3 C s
246 -18.813854 9 C s 43 -15.572931 2 C s
217 -14.936177 8 C s 189 13.386465 7 C px
74 -10.937730 3 C py 131 9.900578 5 C px
159 8.247164 6 C s 219 -7.944994 8 C py
Vector 81 Occ=0.000000D+00 E= 2.623214D-01
MO Center= 8.5D-01, 6.3D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.014314 8 C s 275 -22.218239 10 C s
219 -14.889917 8 C py 188 14.150778 7 C s
247 -13.345867 9 C px 190 13.179424 7 C py
246 -13.188877 9 C s 248 -12.811699 9 C py
160 -10.563187 6 C px 72 -9.088075 3 C s
Vector 82 Occ=0.000000D+00 E= 2.655480D-01
MO Center= 1.2D+00, 1.7D-01, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.980837 7 C s 246 -28.259432 9 C s
219 -23.234166 8 C py 159 17.544854 6 C s
277 15.238184 10 C py 218 14.306498 8 C px
248 -13.872082 9 C py 189 13.739871 7 C px
247 -13.540498 9 C px 130 -12.424169 5 C s
Vector 83 Occ=0.000000D+00 E= 2.705138D-01
MO Center= 1.6D-01, 2.8D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.588147 7 C s 246 -36.550285 9 C s
43 24.828502 2 C s 217 -24.005535 8 C s
219 -22.596210 8 C py 189 17.438229 7 C px
130 -15.526048 5 C s 159 11.983241 6 C s
74 10.072173 3 C py 132 -8.777026 5 C py
Vector 84 Occ=0.000000D+00 E= 2.750174D-01
MO Center= -9.2D-01, -7.2D-01, 8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.987368 8 C s 72 -33.157938 3 C s
188 27.097289 7 C s 276 -24.256687 10 C px
73 -22.983960 3 C px 248 -22.130226 9 C py
161 -20.261552 6 C py 275 -19.064228 10 C s
130 -18.433288 5 C s 131 -18.180280 5 C px
Vector 85 Occ=0.000000D+00 E= 2.826485D-01
MO Center= -1.1D+00, -7.6D-02, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.385308 8 C s 248 -8.340316 9 C py
275 -7.098883 10 C s 159 -6.751005 6 C s
354 -5.401122 17 H s 130 5.338531 5 C s
133 -4.595007 5 C pz 218 -4.522138 8 C px
304 4.108635 12 H s 188 -3.974474 7 C s
Vector 86 Occ=0.000000D+00 E= 2.840980D-01
MO Center= 8.1D-01, 3.7D-01, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.137418 5 C s 43 -23.323365 2 C s
246 -23.198051 9 C s 72 20.499279 3 C s
217 16.376273 8 C s 161 15.237127 6 C py
218 -12.596020 8 C px 188 -11.345741 7 C s
219 -10.578785 8 C py 131 9.992973 5 C px
Vector 87 Occ=0.000000D+00 E= 2.897446D-01
MO Center= 6.4D-01, 2.8D-02, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.797878 2 C s 188 -14.943020 7 C s
247 14.212387 9 C px 159 -13.416518 6 C s
73 12.659645 3 C px 276 10.364270 10 C px
72 9.420791 3 C s 160 9.215840 6 C px
218 -8.774533 8 C px 354 -8.273431 17 H s
Vector 88 Occ=0.000000D+00 E= 3.019639D-01
MO Center= -1.4D+00, -6.7D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -43.455127 8 C s 43 42.588304 2 C s
73 25.026776 3 C px 276 23.901526 10 C px
74 21.960134 3 C py 72 20.420061 3 C s
246 -19.264202 9 C s 131 18.846238 5 C px
160 13.877482 6 C px 275 13.532954 10 C s
Vector 89 Occ=0.000000D+00 E= 3.128111D-01
MO Center= -1.5D+00, -6.3D-01, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 29.045622 9 C s 43 -22.018511 2 C s
72 -16.542445 3 C s 131 -16.273083 5 C px
276 -10.687294 10 C px 74 -9.834112 3 C py
161 -9.539199 6 C py 190 8.512171 7 C py
73 -8.258329 3 C px 219 8.024391 8 C py
Vector 90 Occ=0.000000D+00 E= 3.140134D-01
MO Center= -2.0D+00, -9.3D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.166957 9 C s 43 -12.812700 2 C s
72 -11.652890 3 C s 130 -8.657106 5 C s
131 -8.604898 5 C px 46 7.354459 2 C pz
276 -7.020089 10 C px 73 -5.544277 3 C px
304 5.534268 12 H s 189 -5.284249 7 C px
Vector 91 Occ=0.000000D+00 E= 3.192003D-01
MO Center= 4.5D-01, 5.5D-01, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -25.075280 5 C s 43 24.518083 2 C s
188 23.246128 7 C s 74 19.348466 3 C py
190 -14.203094 7 C py 132 -13.759997 5 C py
72 -12.884008 3 C s 248 -11.446910 9 C py
218 9.762108 8 C px 73 8.598825 3 C px
Vector 92 Occ=0.000000D+00 E= 3.239492D-01
MO Center= -8.3D-01, -1.3D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 16.197360 5 C px 130 15.783228 5 C s
188 -15.352326 7 C s 72 13.677072 3 C s
74 13.373941 3 C py 246 -12.527771 9 C s
159 -10.616096 6 C s 160 7.386222 6 C px
190 6.989579 7 C py 276 6.924041 10 C px
Vector 93 Occ=0.000000D+00 E= 3.329265D-01
MO Center= 1.1D+00, 6.7D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.180825 7 C s 248 -23.462711 9 C py
246 -22.513867 9 C s 275 -15.163885 10 C s
219 -13.631201 8 C py 190 -13.411506 7 C py
217 13.272552 8 C s 277 13.129029 10 C py
161 11.864074 6 C py 160 -10.932597 6 C px
Vector 94 Occ=0.000000D+00 E= 3.390793D-01
MO Center= 8.2D-01, 7.5D-01, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.553315 8 C s 159 -23.886132 6 C s
218 -20.756319 8 C px 275 -20.040686 10 C s
72 -18.631233 3 C s 276 -16.998910 10 C px
43 12.702115 2 C s 160 -11.909888 6 C px
190 11.671346 7 C py 189 -10.314328 7 C px
Vector 95 Occ=0.000000D+00 E= 3.523720D-01
MO Center= -7.7D-02, 1.6D-01, 9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.456363 2 C s 74 25.966427 3 C py
217 -25.019376 8 C s 130 -22.905589 5 C s
73 21.147647 3 C px 161 14.530434 6 C py
132 -13.989275 5 C py 276 13.833109 10 C px
190 -13.313509 7 C py 188 12.044185 7 C s
Vector 96 Occ=0.000000D+00 E= 3.672793D-01
MO Center= -1.3D+00, -6.9D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.047227 8 C s 72 -24.787421 3 C s
276 -17.735381 10 C px 74 -15.844018 3 C py
43 -15.616894 2 C s 160 -15.604428 6 C px
73 -15.016577 3 C px 275 -14.260724 10 C s
188 12.902916 7 C s 161 -11.676273 6 C py
Vector 97 Occ=0.000000D+00 E= 3.760735D-01
MO Center= 2.6D-02, -1.6D-01, -3.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.445264 8 C s 159 -10.405648 6 C s
275 -8.071808 10 C s 190 7.879990 7 C py
276 -7.341618 10 C px 131 6.380042 5 C px
248 -6.376841 9 C py 160 -6.262714 6 C px
188 -5.722034 7 C s 130 5.588607 5 C s
Vector 98 Occ=0.000000D+00 E= 4.023571D-01
MO Center= -5.1D-01, -6.0D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.562976 5 C s 246 -27.331944 9 C s
72 20.998390 3 C s 131 18.042767 5 C px
217 14.178687 8 C s 188 -12.905545 7 C s
159 -11.737882 6 C s 14 11.675307 1 O s
73 9.921970 3 C px 161 9.155001 6 C py
Vector 99 Occ=0.000000D+00 E= 4.103336D-01
MO Center= 3.1D-01, -2.7D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.052147 2 C s 131 25.360638 5 C px
246 -16.297226 9 C s 217 15.953793 8 C s
159 -14.485154 6 C s 74 13.721434 3 C py
275 -9.926848 10 C s 248 -9.130838 9 C py
14 -8.981617 1 O s 271 -9.000977 10 C s
Vector 100 Occ=0.000000D+00 E= 4.131905D-01
MO Center= -1.5D+00, -3.0D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.703466 2 C s 130 -33.562961 5 C s
72 -24.106734 3 C s 188 16.733827 7 C s
74 12.779536 3 C py 246 12.799515 9 C s
161 -11.659704 6 C py 73 10.923913 3 C px
189 -8.857507 7 C px 160 -8.197212 6 C px
Vector 101 Occ=0.000000D+00 E= 4.356728D-01
MO Center= 1.4D+00, 5.5D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.445535 7 C s 72 -8.626128 3 C s
217 7.557489 8 C s 130 -7.290601 5 C s
275 -6.369945 10 C s 242 5.433609 9 C s
160 -4.754411 6 C px 271 4.718924 10 C s
276 -4.721034 10 C px 155 -4.350399 6 C s
Vector 102 Occ=0.000000D+00 E= 4.367644D-01
MO Center= 1.8D+00, 4.6D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.936665 2 C s 217 -14.076901 8 C s
276 11.639954 10 C px 74 8.991366 3 C py
131 8.764211 5 C px 72 8.282345 3 C s
246 -8.023596 9 C s 73 7.886504 3 C px
160 6.276357 6 C px 218 6.079895 8 C px
Vector 103 Occ=0.000000D+00 E= 4.403294D-01
MO Center= 1.1D+00, 4.0D-01, -1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.699095 8 C s 43 -3.109674 2 C s
126 -2.236154 5 C s 276 -1.941411 10 C px
130 1.864417 5 C s 74 -1.842575 3 C py
133 -1.850107 5 C pz 271 -1.807120 10 C s
248 -1.752484 9 C py 275 -1.533543 10 C s
Vector 104 Occ=0.000000D+00 E= 4.567667D-01
MO Center= 3.8D-01, 1.8D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.459663 8 C s 131 10.439842 5 C px
246 -8.825866 9 C s 101 7.114105 4 O s
74 -6.351087 3 C py 132 6.364250 5 C py
275 -6.307057 10 C s 130 5.804382 5 C s
155 -5.453306 6 C s 73 -5.259330 3 C px
Vector 105 Occ=0.000000D+00 E= 4.689511D-01
MO Center= -1.0D+00, -9.7D-01, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.961038 2 C s 130 -7.597119 5 C s
217 -5.486709 8 C s 46 4.820712 2 C pz
74 4.254715 3 C py 68 3.848720 3 C s
304 3.778892 12 H s 72 -3.475964 3 C s
246 3.440793 9 C s 248 3.283576 9 C py
Vector 106 Occ=0.000000D+00 E= 4.738012D-01
MO Center= -2.3D-01, -2.3D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -13.070980 9 C s 130 12.620461 5 C s
43 -11.097876 2 C s 72 10.594863 3 C s
189 6.998850 7 C px 161 6.630756 6 C py
219 -6.280146 8 C py 184 5.329952 7 C s
14 4.704309 1 O s 159 4.332848 6 C s
Vector 107 Occ=0.000000D+00 E= 4.841884D-01
MO Center= 5.2D-01, 3.5D-01, 3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.668916 5 C s 43 -25.890631 2 C s
72 21.276444 3 C s 188 -16.916313 7 C s
246 -9.889003 9 C s 160 9.163850 6 C px
189 9.141347 7 C px 74 -8.654928 3 C py
277 -8.194563 10 C py 161 6.582812 6 C py
Vector 108 Occ=0.000000D+00 E= 4.937764D-01
MO Center= 6.3D-02, 9.2D-02, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.803340 8 C s 43 -17.323406 2 C s
275 -15.462859 10 C s 131 -11.320460 5 C px
68 -10.805263 3 C s 74 -10.833728 3 C py
248 -10.398968 9 C py 276 -9.784702 10 C px
271 7.642192 10 C s 72 -7.504638 3 C s
Vector 109 Occ=0.000000D+00 E= 4.984063D-01
MO Center= 4.4D-01, -5.1D-01, -1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.941077 9 C s 271 7.158808 10 C s
72 -6.041136 3 C s 242 -5.922501 9 C s
74 -4.909661 3 C py 131 -4.633276 5 C px
43 -4.581129 2 C s 161 -4.399511 6 C py
218 -3.879018 8 C px 188 -3.736142 7 C s
Vector 110 Occ=0.000000D+00 E= 5.051665D-01
MO Center= 7.5D-01, -5.2D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.628648 9 C s 271 -7.095121 10 C s
217 4.759139 8 C s 213 -4.359203 8 C s
276 -3.247286 10 C px 247 -3.191548 9 C px
354 3.089667 17 H s 273 -3.046963 10 C py
353 2.807757 17 H s 218 2.767863 8 C px
Vector 111 Occ=0.000000D+00 E= 5.140443D-01
MO Center= 1.3D+00, 8.1D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.687087 7 C s 43 14.292998 2 C s
130 -12.600632 5 C s 74 9.234219 3 C py
217 -8.543051 8 C s 132 -7.219067 5 C py
184 -6.811113 7 C s 246 -6.422590 9 C s
213 6.261782 8 C s 155 5.783567 6 C s
Vector 112 Occ=0.000000D+00 E= 5.160262D-01
MO Center= 1.7D+00, 2.0D-01, -1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.029224 2 C s 188 9.045359 7 C s
130 -5.438003 5 C s 39 4.594544 2 C s
248 -4.022264 9 C py 74 3.420702 3 C py
213 3.134747 8 C s 184 -2.933153 7 C s
72 -2.750924 3 C s 219 -2.463803 8 C py
Vector 113 Occ=0.000000D+00 E= 5.188787D-01
MO Center= -5.7D-01, -1.4D-01, 9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.996806 8 C s 188 -12.365614 7 C s
39 11.522876 2 C s 130 10.693741 5 C s
131 8.717564 5 C px 132 8.362966 5 C py
74 -6.409796 3 C py 73 -6.273056 3 C px
246 5.724105 9 C s 160 -5.536998 6 C px
Vector 114 Occ=0.000000D+00 E= 5.264555D-01
MO Center= 9.9D-01, 4.6D-01, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.215863 7 C s 43 3.913849 2 C s
130 -3.321490 5 C s 72 -2.257930 3 C s
248 -2.166375 9 C py 39 1.910498 2 C s
217 1.696479 8 C s 275 -1.681046 10 C s
219 -1.671138 8 C py 133 1.445420 5 C pz
Vector 115 Occ=0.000000D+00 E= 5.586380D-01
MO Center= -2.5D-01, -6.3D-01, -2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.135635 2 C s 246 -5.796969 9 C s
188 5.272945 7 C s 39 4.217590 2 C s
131 3.980729 5 C px 303 -3.987485 12 H s
73 3.191929 3 C px 68 3.168352 3 C s
219 -3.052955 8 C py 160 -2.854730 6 C px
Vector 116 Occ=0.000000D+00 E= 5.633472D-01
MO Center= -1.2D-01, -4.7D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.411552 2 C s 188 7.536782 7 C s
130 -6.744727 5 C s 72 -6.618968 3 C s
217 6.240951 8 C s 160 -4.976734 6 C px
68 4.486167 3 C s 39 4.439381 2 C s
155 -4.438286 6 C s 184 4.293854 7 C s
Vector 117 Occ=0.000000D+00 E= 5.716089D-01
MO Center= 7.3D-02, 2.3D-02, 7.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.977481 3 C s 130 5.576224 5 C s
217 -5.536642 8 C s 43 -5.372297 2 C s
246 -3.087203 9 C s 188 -3.010099 7 C s
161 2.813830 6 C py 275 2.615324 10 C s
159 2.574720 6 C s 189 2.576234 7 C px
Vector 118 Occ=0.000000D+00 E= 5.851624D-01
MO Center= -6.7D-01, -1.6D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -20.748456 9 C s 72 20.411030 3 C s
217 -19.253291 8 C s 43 -18.115079 2 C s
130 16.363557 5 C s 159 13.945824 6 C s
189 13.505846 7 C px 161 11.421894 6 C py
219 -9.997430 8 C py 190 -8.605124 7 C py
Vector 119 Occ=0.000000D+00 E= 5.913909D-01
MO Center= 1.0D+00, 3.3D-01, -1.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.963126 9 C s 72 -3.305464 3 C s
43 -3.168735 2 C s 131 -2.682990 5 C px
217 2.653799 8 C s 73 -2.494113 3 C px
276 -2.493866 10 C px 42 2.308880 2 C pz
133 2.105631 5 C pz 74 -2.046190 3 C py
Vector 120 Occ=0.000000D+00 E= 6.070114D-01
MO Center= 1.3D+00, 1.4D-01, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.848131 8 C s 43 -16.143686 2 C s
213 -13.810745 8 C s 242 11.754119 9 C s
275 -10.845648 10 C s 276 -10.496230 10 C px
184 9.004013 7 C s 248 -8.479845 9 C py
72 -7.735147 3 C s 271 -7.767099 10 C s
Vector 121 Occ=0.000000D+00 E= 6.094444D-01
MO Center= 7.9D-01, -2.7D-02, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.505764 8 C s 43 -4.509744 2 C s
242 4.062982 9 C s 275 -3.964668 10 C s
213 -3.543863 8 C s 248 -3.341861 9 C py
276 -2.919804 10 C px 188 2.641832 7 C s
219 -2.557529 8 C py 271 -2.224127 10 C s
Vector 122 Occ=0.000000D+00 E= 6.153561D-01
MO Center= -1.2D+00, -1.1D+00, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 28.344176 9 C s 130 -18.661877 5 C s
72 -18.499232 3 C s 131 -15.268119 5 C px
73 -10.770461 3 C px 161 -10.107944 6 C py
159 9.647235 6 C s 275 9.113851 10 C s
276 -9.031296 10 C px 189 -8.844432 7 C px
Vector 123 Occ=0.000000D+00 E= 6.195689D-01
MO Center= 8.6D-01, 1.7D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.877174 8 C s 130 14.960623 5 C s
68 13.663611 3 C s 275 -13.408365 10 C s
248 -11.830108 9 C py 131 11.664897 5 C px
159 -11.239482 6 C s 188 -9.324700 7 C s
276 -9.285859 10 C px 242 7.951594 9 C s
Vector 124 Occ=0.000000D+00 E= 6.257401D-01
MO Center= 1.6D-02, -4.6D-01, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.151101 2 C s 159 -17.404266 6 C s
131 15.034013 5 C px 74 14.578780 3 C py
39 13.245368 2 C s 73 13.078492 3 C px
188 -10.382270 7 C s 277 -8.844511 10 C py
242 8.746622 9 C s 155 7.688408 6 C s
Vector 125 Occ=0.000000D+00 E= 6.292928D-01
MO Center= 7.3D-01, -1.5D-01, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.379899 8 C s 130 10.037327 5 C s
43 -8.522243 2 C s 184 8.413741 7 C s
188 -7.625806 7 C s 39 -5.699728 2 C s
275 -5.511955 10 C s 271 5.293778 10 C s
73 -4.994327 3 C px 190 4.437696 7 C py
Vector 126 Occ=0.000000D+00 E= 6.322015D-01
MO Center= 1.4D+00, 3.2D-01, 8.0D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.406670 8 C s 43 21.717326 2 C s
159 -21.028865 6 C s 131 15.211014 5 C px
213 -13.095545 8 C s 246 -13.125055 9 C s
275 -12.533333 10 C s 188 -12.245729 7 C s
130 11.102745 5 C s 271 9.748123 10 C s
Vector 127 Occ=0.000000D+00 E= 6.408769D-01
MO Center= 9.2D-01, 3.2D-01, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.528445 2 C s 217 5.670391 8 C s
213 -4.752777 8 C s 159 -4.474777 6 C s
39 3.923445 2 C s 155 3.846773 6 C s
133 -3.395073 5 C pz 275 -3.186135 10 C s
162 2.770853 6 C pz 74 2.722959 3 C py
Vector 128 Occ=0.000000D+00 E= 6.421217D-01
MO Center= 1.2D+00, 3.8D-01, -9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.131159 7 C s 219 -16.355216 8 C py
247 -14.318723 9 C px 130 -13.099938 5 C s
246 -11.456890 9 C s 159 11.292310 6 C s
72 -11.130000 3 C s 277 9.129974 10 C py
275 -8.578373 10 C s 248 -8.493718 9 C py
Vector 129 Occ=0.000000D+00 E= 6.580747D-01
MO Center= 2.9D-01, -1.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.713242 2 C s 131 18.078637 5 C px
159 -10.207489 6 C s 74 8.669373 3 C py
68 -8.087898 3 C s 73 7.981248 3 C px
213 7.831384 8 C s 246 -7.651466 9 C s
155 -6.798559 6 C s 184 6.136589 7 C s
Vector 130 Occ=0.000000D+00 E= 6.652082D-01
MO Center= 1.1D+00, 2.2D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.365195 2 C s 130 -6.996717 5 C s
188 5.205330 7 C s 131 3.661928 5 C px
74 3.605714 3 C py 68 -2.979891 3 C s
72 -2.955829 3 C s 73 2.748430 3 C px
277 2.616207 10 C py 160 -2.342103 6 C px
Vector 131 Occ=0.000000D+00 E= 6.712894D-01
MO Center= 1.6D+00, 1.3D+00, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 55.011729 8 C s 130 47.964701 5 C s
188 -28.495633 7 C s 218 -23.233033 8 C px
275 -22.871972 10 C s 159 -21.262983 6 C s
43 -20.528706 2 C s 131 20.567823 5 C px
246 -16.932810 9 C s 190 16.125074 7 C py
Vector 132 Occ=0.000000D+00 E= 6.715584D-01
MO Center= 9.4D-01, 3.7D-01, -7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.851786 9 C s 161 -5.131030 6 C py
130 -4.416435 5 C s 248 4.014109 9 C py
217 -3.870893 8 C s 275 3.854193 10 C s
72 -3.516271 3 C s 131 -3.152485 5 C px
190 2.987915 7 C py 218 2.464296 8 C px
Vector 133 Occ=0.000000D+00 E= 6.756243D-01
MO Center= 1.2D+00, 1.4D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.846795 8 C s 246 -16.561099 9 C s
248 -13.981024 9 C py 275 -12.947217 10 C s
242 11.767598 9 C s 131 9.933616 5 C px
184 -9.702412 7 C s 130 9.340780 5 C s
219 -8.336685 8 C py 276 -7.023257 10 C px
Vector 134 Occ=0.000000D+00 E= 6.781240D-01
MO Center= 6.6D-01, 8.3D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.399932 9 C s 43 -20.306549 2 C s
188 -20.193547 7 C s 190 18.021744 7 C py
161 -17.257894 6 C py 248 13.131727 9 C py
277 -12.803598 10 C py 132 12.411967 5 C py
74 -12.102438 3 C py 217 9.901403 8 C s
Vector 135 Occ=0.000000D+00 E= 6.930596D-01
MO Center= 4.9D-01, 6.2D-02, 1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.215742 2 C s 130 -7.083324 5 C s
73 4.176222 3 C px 217 -3.891348 8 C s
74 3.720876 3 C py 188 3.072778 7 C s
276 2.650338 10 C px 45 2.260827 2 C py
44 2.131090 2 C px 72 -1.975169 3 C s
Vector 136 Occ=0.000000D+00 E= 7.072411D-01
MO Center= 2.3D-01, 1.9D-01, 3.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.023220 2 C s 74 11.706642 3 C py
271 -8.317470 10 C s 131 8.089351 5 C px
159 -8.120236 6 C s 155 7.846675 6 C s
73 7.246599 3 C px 130 -6.063453 5 C s
126 -5.261398 5 C s 132 -5.269059 5 C py
Vector 137 Occ=0.000000D+00 E= 7.149555D-01
MO Center= 6.6D-01, 1.4D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.733916 9 C s 131 -11.845144 5 C px
126 9.805081 5 C s 39 -8.821204 2 C s
43 -8.131371 2 C s 242 -8.156111 9 C s
72 -7.244609 3 C s 248 6.295889 9 C py
74 -5.940348 3 C py 155 5.616638 6 C s
Vector 138 Occ=0.000000D+00 E= 7.303964D-01
MO Center= -3.2D-01, -2.2D-01, 8.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.465516 3 C s 126 -14.272748 5 C s
39 -10.407941 2 C s 271 10.290738 10 C s
188 -8.162830 7 C s 14 7.221797 1 O s
217 6.789478 8 C s 184 6.457789 7 C s
130 6.422838 5 C s 213 -5.443848 8 C s
Vector 139 Occ=0.000000D+00 E= 7.431831D-01
MO Center= 6.2D-01, 1.8D-01, -6.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.686445 2 C s 131 2.230548 5 C px
126 -2.199031 5 C s 46 -1.820456 2 C pz
42 -1.580788 2 C pz 129 -1.523328 5 C pz
184 1.474519 7 C s 71 1.345501 3 C pz
303 -1.309523 12 H s 304 -1.296413 12 H s
Vector 140 Occ=0.000000D+00 E= 7.664289D-01
MO Center= 8.5D-02, 4.2D-02, 7.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.663200 7 C s 68 2.019975 3 C s
131 -1.971143 5 C px 213 -1.869584 8 C s
159 1.819196 6 C s 130 -1.751392 5 C s
126 1.674392 5 C s 72 -1.419781 3 C s
242 1.410393 9 C s 271 -1.360571 10 C s
Vector 141 Occ=0.000000D+00 E= 7.712786D-01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.252508 6 C s 184 -14.061906 7 C s
271 13.884436 10 C s 126 -12.856807 5 C s
213 11.566270 8 C s 242 -11.427750 9 C s
218 -5.457953 8 C px 275 -5.103633 10 C s
127 -5.060662 5 C px 214 -4.971582 8 C px
Vector 142 Occ=0.000000D+00 E= 7.788274D-01
MO Center= 1.2D+00, 1.8D-01, -8.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.143269 9 C s 188 -12.116415 7 C s
39 10.131628 2 C s 217 8.728685 8 C s
215 -7.853359 8 C py 43 -7.714679 2 C s
242 -7.689370 9 C s 185 7.170474 7 C px
190 7.162659 7 C py 219 7.190785 8 C py
Vector 143 Occ=0.000000D+00 E= 7.913127D-01
MO Center= 8.1D-01, 1.7D-01, -1.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -14.048179 8 C s 72 13.965315 3 C s
39 -10.907318 2 C s 130 10.827022 5 C s
188 -10.572140 7 C s 276 8.151240 10 C px
161 7.176803 6 C py 275 6.825868 10 C s
160 6.336518 6 C px 127 -6.125975 5 C px
Vector 144 Occ=0.000000D+00 E= 7.994123D-01
MO Center= -4.2D-01, -5.3D-02, 8.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.812143 2 C s 74 3.715391 3 C py
185 3.590306 7 C px 219 3.278170 8 C py
188 -3.257315 7 C s 215 -3.057826 8 C py
271 -3.005872 10 C s 159 -2.856900 6 C s
246 2.829461 9 C s 272 -2.836657 10 C px
Vector 145 Occ=0.000000D+00 E= 8.128062D-01
MO Center= -3.3D-01, -5.2D-02, 1.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.498365 2 C s 43 -7.206867 2 C s
217 5.512189 8 C s 271 5.495913 10 C s
74 -5.156468 3 C py 70 5.066930 3 C py
188 4.886994 7 C s 73 -4.399262 3 C px
276 -3.813565 10 C px 185 -3.712218 7 C px
Vector 146 Occ=0.000000D+00 E= 8.516283D-01
MO Center= -3.9D-02, -3.3D-01, 1.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.625690 5 C py 272 -8.837085 10 C px
43 8.323717 2 C s 39 8.064908 2 C s
130 -7.623429 5 C s 155 -7.270771 6 C s
14 -5.507086 1 O s 242 5.393232 9 C s
156 5.319567 6 C px 188 4.544213 7 C s
Vector 147 Occ=0.000000D+00 E= 8.657327D-01
MO Center= 7.3D-01, -8.3D-02, -3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.576975 8 C s 126 19.230740 5 C s
39 18.274588 2 C s 68 -15.245106 3 C s
43 -9.590372 2 C s 276 -9.263678 10 C px
73 -8.712134 3 C px 74 -7.976422 3 C py
272 6.899576 10 C px 160 -6.797913 6 C px
Vector 148 Occ=0.000000D+00 E= 9.216025D-01
MO Center= 4.2D-02, -4.4D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.442786 6 C s 128 4.300716 5 C py
271 4.131377 10 C s 126 -2.924461 5 C s
69 2.629452 3 C px 157 2.165484 6 C py
186 -2.140511 7 C py 101 2.009312 4 O s
70 -1.831628 3 C py 184 1.750973 7 C s
Vector 149 Occ=0.000000D+00 E= 9.342997D-01
MO Center= 1.4D+00, 4.9D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.108807 10 C s 155 -9.557114 6 C s
128 7.473310 5 C py 273 7.416741 10 C py
157 7.154902 6 C py 186 -7.074752 7 C py
244 -5.671215 9 C py 242 -5.379502 9 C s
246 -4.874102 9 C s 72 4.688902 3 C s
Vector 150 Occ=0.000000D+00 E= 9.415101D-01
MO Center= 1.8D-01, -9.7D-03, 6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 10.712317 5 C py 271 9.239693 10 C s
155 -8.902571 6 C s 70 -6.066494 3 C py
246 -4.759784 9 C s 72 4.670768 3 C s
131 4.596826 5 C px 101 4.526801 4 O s
130 4.196092 5 C s 217 -4.135075 8 C s
Vector 151 Occ=0.000000D+00 E= 9.434753D-01
MO Center= 1.9D-01, -3.2D-01, -3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.175779 5 C py 155 -7.610409 6 C s
271 6.903712 10 C s 217 -4.686680 8 C s
70 -4.269654 3 C py 126 -3.221956 5 C s
72 3.198486 3 C s 101 3.117970 4 O s
69 3.053908 3 C px 39 -2.878110 2 C s
Vector 152 Occ=0.000000D+00 E= 9.570934D-01
MO Center= 1.5D-02, 1.3D-02, 3.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.526418 5 C s 246 -11.635008 9 C s
131 10.401292 5 C px 72 9.732125 3 C s
68 -7.872404 3 C s 188 -7.332459 7 C s
127 -6.943693 5 C px 242 -5.946741 9 C s
271 5.042235 10 C s 69 -4.925526 3 C px
Vector 153 Occ=0.000000D+00 E= 9.832989D-01
MO Center= -2.7D-02, -2.9D-01, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.817101 10 C s 188 -7.209044 7 C s
213 6.690833 8 C s 128 6.386065 5 C py
126 5.579982 5 C s 242 -5.254822 9 C s
277 -5.106374 10 C py 132 4.956351 5 C py
248 4.799983 9 C py 39 -4.398336 2 C s
Vector 154 Occ=0.000000D+00 E= 9.925009D-01
MO Center= -8.7D-02, -3.2D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.402906 2 C s 242 6.236504 9 C s
213 -5.726365 8 C s 217 -5.559883 8 C s
39 5.127677 2 C s 131 5.049636 5 C px
246 -4.901884 9 C s 276 4.461497 10 C px
72 4.309339 3 C s 214 4.182370 8 C px
Vector 155 Occ=0.000000D+00 E= 1.005794D+00
MO Center= -7.3D-02, -2.4D-01, -4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.970892 2 C s 132 3.602298 5 C py
217 3.272955 8 C s 190 3.020713 7 C py
68 -2.785167 3 C s 131 2.701162 5 C px
277 -2.671712 10 C py 101 2.568184 4 O s
69 2.486383 3 C px 242 2.458789 9 C s
Vector 156 Occ=0.000000D+00 E= 1.008896D+00
MO Center= 1.0D+00, 2.5D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.463869 3 C s 39 3.186199 2 C s
242 3.139201 9 C s 131 3.025303 5 C px
213 -3.018440 8 C s 43 2.803254 2 C s
132 2.441904 5 C py 155 -2.207428 6 C s
214 2.185365 8 C px 101 1.975628 4 O s
Vector 157 Occ=0.000000D+00 E= 1.037142D+00
MO Center= -2.8D-01, 2.4D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.665188 2 C s 128 -7.696920 5 C py
43 7.552983 2 C s 70 6.657176 3 C py
155 6.493087 6 C s 127 6.260835 5 C px
72 6.156676 3 C s 271 -5.814762 10 C s
246 -5.565727 9 C s 217 -5.457215 8 C s
Vector 158 Occ=0.000000D+00 E= 1.040696D+00
MO Center= 1.1D-02, 4.3D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.259519 2 C s 43 7.654223 2 C s
128 -7.381917 5 C py 70 6.291940 3 C py
271 -5.752843 10 C s 127 5.559415 5 C px
155 5.529626 6 C s 72 5.393161 3 C s
246 -5.368368 9 C s 217 -4.620346 8 C s
Vector 159 Occ=0.000000D+00 E= 1.053567D+00
MO Center= 9.1D-01, -3.5D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.633215 5 C s 43 -4.588172 2 C s
271 4.441509 10 C s 39 -4.201541 2 C s
213 3.646075 8 C s 242 -3.365414 9 C s
72 2.912526 3 C s 188 -2.859924 7 C s
126 -2.519842 5 C s 184 -2.424912 7 C s
Vector 160 Occ=0.000000D+00 E= 1.071080D+00
MO Center= -5.6D-01, -2.8D-01, 4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.756653 5 C s 155 -9.416589 6 C s
130 -7.242650 5 C s 43 7.202437 2 C s
72 -6.865499 3 C s 68 -6.332149 3 C s
213 -6.017089 8 C s 101 4.443666 4 O s
184 4.434050 7 C s 246 4.340159 9 C s
Vector 161 Occ=0.000000D+00 E= 1.077127D+00
MO Center= 6.1D-01, 2.4D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.029840 5 C s 72 9.715945 3 C s
242 -9.473203 9 C s 68 -8.484451 3 C s
188 -8.301060 7 C s 246 -7.244329 9 C s
126 7.021102 5 C s 131 6.477664 5 C px
184 -6.403896 7 C s 69 -4.770202 3 C px
Vector 162 Occ=0.000000D+00 E= 1.079520D+00
MO Center= -8.0D-01, -4.3D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.672855 5 C s 72 16.488466 3 C s
246 -11.614772 9 C s 43 -10.760737 2 C s
242 -10.350797 9 C s 213 10.015616 8 C s
155 9.560320 6 C s 188 -9.311769 7 C s
271 9.004938 10 C s 126 -8.289945 5 C s
Vector 163 Occ=0.000000D+00 E= 1.100049D+00
MO Center= 1.0D+00, -8.2D-02, -8.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.142235 6 C s 271 -8.064269 10 C s
128 -6.549390 5 C py 242 5.170786 9 C s
184 -4.667800 7 C s 72 4.491046 3 C s
68 -4.153496 3 C s 217 -3.721735 8 C s
157 -3.691053 6 C py 69 -3.611986 3 C px
Vector 164 Occ=0.000000D+00 E= 1.103132D+00
MO Center= -4.5D-01, -1.7D-01, 8.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.079715 2 C s 127 9.481546 5 C px
126 -9.401032 5 C s 68 9.332442 3 C s
131 7.651850 5 C px 69 7.587805 3 C px
39 7.349839 2 C s 14 -5.665338 1 O s
74 4.173298 3 C py 155 -3.467850 6 C s
Vector 165 Occ=0.000000D+00 E= 1.111482D+00
MO Center= 2.3D-02, -7.8D-02, -4.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.498411 10 C s 43 -6.725793 2 C s
127 -6.542574 5 C px 131 -6.485996 5 C px
72 -5.545021 3 C s 39 -5.281237 2 C s
246 5.069580 9 C s 68 -4.481657 3 C s
130 -4.406624 5 C s 242 -4.219906 9 C s
Vector 166 Occ=0.000000D+00 E= 1.120664D+00
MO Center= -6.2D-01, 4.3D-01, 2.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 20.372528 10 C s 127 -17.765010 5 C px
155 16.156014 6 C s 68 -14.228849 3 C s
213 14.272506 8 C s 242 -14.155539 9 C s
43 -13.703354 2 C s 184 -11.160709 7 C s
74 -10.635334 3 C py 246 10.390449 9 C s
Vector 167 Occ=0.000000D+00 E= 1.127492D+00
MO Center= -8.6D-01, 4.3D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.484982 6 C s 242 -10.828965 9 C s
184 -10.700804 7 C s 213 10.318085 8 C s
43 -9.101179 2 C s 271 8.516521 10 C s
127 -7.174111 5 C px 68 -6.907970 3 C s
246 6.862350 9 C s 126 -6.523570 5 C s
Vector 168 Occ=0.000000D+00 E= 1.137287D+00
MO Center= 2.9D-01, 4.4D-03, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.769040 9 C s 126 22.744660 5 C s
184 21.769232 7 C s 155 -21.490903 6 C s
213 -20.565738 8 C s 271 -14.501333 10 C s
217 -10.202694 8 C s 214 10.047838 8 C px
186 -9.915019 7 C py 243 -7.898628 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151010D+00
MO Center= -1.2D+00, -2.8D-01, -6.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.708742 5 C s 68 -5.882255 3 C s
69 -3.119253 3 C px 127 -2.638417 5 C px
43 2.563694 2 C s 155 -2.414926 6 C s
10 2.178346 1 O s 242 2.055256 9 C s
184 1.838623 7 C s 217 -1.808932 8 C s
Vector 170 Occ=0.000000D+00 E= 1.154035D+00
MO Center= -1.1D+00, -6.0D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -20.669535 7 C s 43 19.940084 2 C s
155 19.441902 6 C s 213 19.108030 8 C s
242 -17.505119 9 C s 271 17.032311 10 C s
130 -14.817534 5 C s 126 -13.963687 5 C s
186 9.018332 7 C py 188 8.676127 7 C s
Vector 171 Occ=0.000000D+00 E= 1.162808D+00
MO Center= -3.4D-01, -8.8D-03, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.973389 10 C s 126 -12.585822 5 C s
68 11.365641 3 C s 184 -11.190520 7 C s
155 8.618010 6 C s 217 -8.493644 8 C s
242 -8.508652 9 C s 213 7.509054 8 C s
39 -7.234521 2 C s 273 7.252047 10 C py
Vector 172 Occ=0.000000D+00 E= 1.175118D+00
MO Center= 1.0D+00, -3.5D-01, -5.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.414681 8 C s 43 -9.645450 2 C s
276 -7.917845 10 C px 74 -7.125379 3 C py
275 -7.073435 10 C s 72 -6.903971 3 C s
73 -6.747374 3 C px 184 -6.522008 7 C s
155 -6.013932 6 C s 271 5.544216 10 C s
Vector 173 Occ=0.000000D+00 E= 1.179199D+00
MO Center= -8.2D-01, -6.9D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.307501 5 C s 271 -18.999667 10 C s
184 16.528058 7 C s 155 -15.071884 6 C s
213 -14.954066 8 C s 39 -12.175173 2 C s
127 11.001512 5 C px 242 10.817872 9 C s
273 -9.315782 10 C py 186 -6.545014 7 C py
Vector 174 Occ=0.000000D+00 E= 1.202787D+00
MO Center= 3.4D-01, 4.4D-01, -6.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.804084 7 C s 271 -16.952672 10 C s
127 13.008593 5 C px 242 12.768544 9 C s
130 12.656737 5 C s 68 12.534277 3 C s
155 -11.799758 6 C s 188 -10.647134 7 C s
156 -9.520398 6 C px 72 8.217306 3 C s
Vector 175 Occ=0.000000D+00 E= 1.221056D+00
MO Center= -3.3D-01, 2.0D-01, 6.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.981120 6 C s 246 9.900212 9 C s
130 -8.652147 5 C s 217 -7.065570 8 C s
39 6.777829 2 C s 128 -6.756022 5 C py
68 -6.529529 3 C s 184 6.299537 7 C s
219 6.140342 8 C py 275 5.155152 10 C s
Vector 176 Occ=0.000000D+00 E= 1.221952D+00
MO Center= -1.0D+00, -6.0D-01, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.984450 2 C s 213 7.554519 8 C s
242 -6.462463 9 C s 155 5.905142 6 C s
130 -5.041736 5 C s 126 -4.844091 5 C s
74 4.654648 3 C py 217 -3.741916 8 C s
246 3.656226 9 C s 127 -3.634834 5 C px
Vector 177 Occ=0.000000D+00 E= 1.224475D+00
MO Center= 2.5D-01, -1.7D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.832017 8 C s 126 -17.516910 5 C s
184 -8.802887 7 C s 242 -8.371689 9 C s
43 7.274664 2 C s 214 -6.952091 8 C px
244 -6.410230 9 C py 217 5.877475 8 C s
186 5.569873 7 C py 131 5.157452 5 C px
Vector 178 Occ=0.000000D+00 E= 1.246720D+00
MO Center= -2.6D-01, -5.3D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.922362 8 C s 213 -5.869061 8 C s
68 3.567654 3 C s 126 3.425098 5 C s
159 -3.342432 6 C s 157 3.243218 6 C py
43 3.132754 2 C s 275 -3.013167 10 C s
10 2.823724 1 O s 72 -2.630950 3 C s
Vector 179 Occ=0.000000D+00 E= 1.255970D+00
MO Center= 3.9D-01, 3.3D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.370742 9 C s 39 -6.698606 2 C s
184 5.866265 7 C s 43 5.372480 2 C s
219 5.043846 8 C py 74 4.813209 3 C py
188 -4.549386 7 C s 271 -4.203248 10 C s
215 -3.952119 8 C py 130 -3.899403 5 C s
Vector 180 Occ=0.000000D+00 E= 1.258458D+00
MO Center= -5.8D-01, -4.0D-01, 6.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.355575 8 C s 43 13.239929 2 C s
68 10.417234 3 C s 242 -8.855740 9 C s
159 -7.582067 6 C s 131 7.218280 5 C px
72 -6.890145 3 C s 39 6.158114 2 C s
184 -6.130333 7 C s 189 -5.930274 7 C px
Vector 181 Occ=0.000000D+00 E= 1.287257D+00
MO Center= 7.6D-01, 1.9D-01, 1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.433186 2 C s 126 8.990128 5 C s
271 -7.357465 10 C s 217 -7.036505 8 C s
68 -6.921017 3 C s 155 6.486568 6 C s
74 6.436712 3 C py 246 -6.407753 9 C s
73 5.547739 3 C px 272 5.336193 10 C px
Vector 182 Occ=0.000000D+00 E= 1.291201D+00
MO Center= 6.4D-01, 9.1D-02, -7.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.417222 5 C s 217 -7.936983 8 C s
271 -6.808719 10 C s 242 5.248419 9 C s
275 3.105059 10 C s 273 -2.993065 10 C py
69 -2.878960 3 C px 43 2.851873 2 C s
128 -2.795086 5 C py 130 -2.759419 5 C s
Vector 183 Occ=0.000000D+00 E= 1.300956D+00
MO Center= 3.1D-01, 2.8D-01, -4.1D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.366864 5 C s 271 -16.770699 10 C s
68 14.383065 3 C s 217 -11.542005 8 C s
155 -9.934170 6 C s 159 9.302690 6 C s
43 -7.350281 2 C s 242 6.701898 9 C s
127 6.657921 5 C px 275 6.480966 10 C s
Vector 184 Occ=0.000000D+00 E= 1.315706D+00
MO Center= 1.0D+00, 7.7D-02, -7.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.755322 2 C s 97 -6.707070 4 O s
43 5.944661 2 C s 70 5.139504 3 C py
128 -4.126665 5 C py 242 -3.895016 9 C s
69 -3.664271 3 C px 217 3.454070 8 C s
68 -3.271346 3 C s 272 3.077014 10 C px
Vector 185 Occ=0.000000D+00 E= 1.334638D+00
MO Center= 3.1D-01, 2.6D-01, 3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.803520 6 C s 215 -2.807102 8 C py
43 2.644349 2 C s 271 -2.579864 10 C s
188 -2.508376 7 C s 185 2.438006 7 C px
42 2.326928 2 C pz 213 2.287639 8 C s
244 -2.133897 9 C py 184 -2.052232 7 C s
Vector 186 Occ=0.000000D+00 E= 1.335825D+00
MO Center= 1.6D+00, 1.7D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.903770 5 C s 242 10.201404 9 C s
271 -9.692313 10 C s 131 7.854450 5 C px
72 7.596644 3 C s 246 -7.354182 9 C s
188 -4.881628 7 C s 217 4.770776 8 C s
277 -3.967734 10 C py 43 -3.915430 2 C s
Vector 187 Occ=0.000000D+00 E= 1.339369D+00
MO Center= 6.6D-01, 2.1D-01, -2.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.063239 9 C s 242 -10.323371 9 C s
43 -8.840017 2 C s 215 -8.652535 8 C py
271 -7.969390 10 C s 188 -7.801161 7 C s
68 6.889091 3 C s 217 6.828546 8 C s
73 -6.757490 3 C px 184 6.133080 7 C s
Vector 188 Occ=0.000000D+00 E= 1.347313D+00
MO Center= 9.3D-01, 2.6D-01, -6.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.900172 2 C s 155 -11.991744 6 C s
242 -11.172109 9 C s 217 -10.343703 8 C s
213 9.648663 8 C s 131 9.010417 5 C px
72 8.524300 3 C s 271 7.828985 10 C s
276 7.512525 10 C px 184 6.981137 7 C s
Vector 189 Occ=0.000000D+00 E= 1.362886D+00
MO Center= 8.6D-01, 3.2D-01, -1.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -12.796473 7 C s 155 11.883573 6 C s
242 10.481115 9 C s 43 9.622135 2 C s
185 9.626715 7 C px 272 -8.851265 10 C px
243 -8.203832 9 C px 156 8.088139 6 C px
215 -7.294179 8 C py 271 -7.039845 10 C s
Vector 190 Occ=0.000000D+00 E= 1.374080D+00
MO Center= 1.2D+00, 3.7D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.098227 5 C s 242 -3.174735 9 C s
188 3.090199 7 C s 272 2.725450 10 C px
43 -2.616058 2 C s 159 2.529734 6 C s
185 -2.334875 7 C px 243 2.311759 9 C px
215 2.014841 8 C py 289 -1.998212 10 C dyz
Vector 191 Occ=0.000000D+00 E= 1.380720D+00
MO Center= 1.0D+00, 2.6D-01, -6.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.311426 5 C s 242 -6.587210 9 C s
184 -6.314906 7 C s 217 -6.192213 8 C s
213 5.233755 8 C s 246 4.131960 9 C s
214 -3.752630 8 C px 275 3.534028 10 C s
271 3.024771 10 C s 218 -3.008872 8 C px
Vector 192 Occ=0.000000D+00 E= 1.386838D+00
MO Center= 8.6D-01, 1.6D-01, -6.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.085299 7 C s 217 4.971305 8 C s
242 4.886477 9 C s 213 -3.403618 8 C s
214 2.969147 8 C px 130 2.615149 5 C s
155 -2.482253 6 C s 248 -2.469987 9 C py
275 -2.450947 10 C s 246 -2.324068 9 C s
Vector 193 Occ=0.000000D+00 E= 1.399538D+00
MO Center= 4.7D-01, 4.3D-01, -6.1D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.823919 5 C s 155 -8.287227 6 C s
213 -7.965860 8 C s 68 -7.195207 3 C s
188 -7.169625 7 C s 271 7.104232 10 C s
157 6.004144 6 C py 186 -4.522854 7 C py
247 4.364694 9 C px 70 4.141278 3 C py
Vector 194 Occ=0.000000D+00 E= 1.405779D+00
MO Center= 2.2D-01, 5.9D-03, 4.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.091906 7 C s 246 8.247841 9 C s
97 -7.416365 4 O s 69 -6.813688 3 C px
68 6.289235 3 C s 155 -5.969687 6 C s
213 -5.904166 8 C s 219 5.706585 8 C py
242 5.518903 9 C s 70 5.322803 3 C py
Vector 195 Occ=0.000000D+00 E= 1.417523D+00
MO Center= 1.4D+00, 2.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.041073 8 C s 184 -15.591233 7 C s
271 15.550931 10 C s 242 -13.896976 9 C s
246 7.319235 9 C s 161 -6.144751 6 C py
72 -5.975687 3 C s 214 -5.826076 8 C px
243 5.353502 9 C px 128 5.222310 5 C py
Vector 196 Occ=0.000000D+00 E= 1.423450D+00
MO Center= 4.5D-03, -3.2D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.673565 6 C s 213 11.676828 8 C s
242 -11.004941 9 C s 43 9.332996 2 C s
184 -9.086816 7 C s 130 -7.644356 5 C s
68 -6.765079 3 C s 185 6.662071 7 C px
156 5.936327 6 C px 215 -5.796390 8 C py
Vector 197 Occ=0.000000D+00 E= 1.437368D+00
MO Center= -2.8D-01, -1.7D-02, 9.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.780282 5 C py 155 -16.036504 6 C s
157 12.379020 6 C py 272 -10.150501 10 C px
184 8.628029 7 C s 213 -6.838499 8 C s
97 6.783005 4 O s 215 -6.578666 8 C py
70 -6.493880 3 C py 126 6.515374 5 C s
Vector 198 Occ=0.000000D+00 E= 1.443065D+00
MO Center= -9.8D-01, -1.2D+00, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.866703 2 C s 272 -5.530644 10 C px
185 5.162383 7 C px 215 -5.001558 8 C py
243 -4.910735 9 C px 217 -4.482719 8 C s
128 4.305413 5 C py 157 4.225564 6 C py
73 3.569191 3 C px 42 3.502391 2 C pz
Vector 199 Occ=0.000000D+00 E= 1.486480D+00
MO Center= 6.1D-01, -1.5D-01, -1.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.957443 5 C s 271 -17.847929 10 C s
155 -14.508216 6 C s 68 -11.773187 3 C s
242 11.047022 9 C s 184 10.734122 7 C s
217 -8.792471 8 C s 273 -7.062245 10 C py
130 -6.400005 5 C s 275 5.890113 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494321D+00
MO Center= -1.7D-01, -2.5D-01, 6.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 18.311660 10 C s 130 12.685402 5 C s
188 -11.159856 7 C s 126 -10.952352 5 C s
217 10.720780 8 C s 213 10.057467 8 C s
242 -10.076480 9 C s 155 9.901016 6 C s
131 8.152552 5 C px 68 7.731335 3 C s
Vector 201 Occ=0.000000D+00 E= 1.509164D+00
MO Center= -1.2D+00, -1.1D+00, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.887722 5 C s 39 14.505353 2 C s
43 14.039514 2 C s 271 -12.617896 10 C s
155 -10.742095 6 C s 184 9.780643 7 C s
242 8.633813 9 C s 217 8.179509 8 C s
68 -8.075026 3 C s 213 -6.407660 8 C s
Vector 202 Occ=0.000000D+00 E= 1.528785D+00
MO Center= -1.4D-01, 1.5D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.975733 6 C s 188 10.547476 7 C s
184 -10.105234 7 C s 246 -7.818829 9 C s
213 6.753267 8 C s 248 -6.596052 9 C py
190 -5.711708 7 C py 277 5.606977 10 C py
10 -5.483522 1 O s 40 -5.128372 2 C px
Vector 203 Occ=0.000000D+00 E= 1.536920D+00
MO Center= 2.1D+00, 4.7D-01, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.832460 8 C s 130 25.760369 5 C s
275 -16.161462 10 C s 159 -15.482049 6 C s
188 -13.915708 7 C s 131 12.662563 5 C px
218 -12.451401 8 C px 213 -12.029855 8 C s
246 -11.810632 9 C s 242 9.708331 9 C s
Vector 204 Occ=0.000000D+00 E= 1.544296D+00
MO Center= -7.4D-02, -6.8D-01, 5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.950317 9 C s 271 -13.219336 10 C s
155 -12.450257 6 C s 213 -12.159538 8 C s
126 10.328005 5 C s 184 8.864411 7 C s
128 7.603345 5 C py 39 6.267899 2 C s
97 5.888880 4 O s 70 -5.520892 3 C py
Vector 205 Occ=0.000000D+00 E= 1.565908D+00
MO Center= 1.0D+00, 4.6D-01, 2.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.618415 2 C s 246 -9.956530 9 C s
155 9.044517 6 C s 131 7.483849 5 C px
184 -6.848156 7 C s 74 6.404981 3 C py
161 5.770446 6 C py 190 -5.006245 7 C py
73 4.874274 3 C px 188 4.440473 7 C s
Vector 206 Occ=0.000000D+00 E= 1.573153D+00
MO Center= 7.7D-01, 5.0D-01, -8.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.756255 6 C s 43 12.113244 2 C s
246 -10.983910 9 C s 184 -10.048409 7 C s
188 9.729081 7 C s 190 -8.794455 7 C py
271 -8.107660 10 C s 74 7.921286 3 C py
128 -7.670508 5 C py 217 -7.511578 8 C s
Vector 207 Occ=0.000000D+00 E= 1.595551D+00
MO Center= -2.8D-01, -1.4D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.827467 10 C s 43 11.510666 2 C s
128 10.135675 5 C py 126 -7.624602 5 C s
131 7.154344 5 C px 159 -5.798627 6 C s
188 -5.515370 7 C s 272 -5.223749 10 C px
73 4.936969 3 C px 97 4.539121 4 O s
Vector 208 Occ=0.000000D+00 E= 1.608981D+00
MO Center= 5.9D-01, 3.3D-02, -2.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.635836 2 C s 271 6.367222 10 C s
126 -6.043995 5 C s 131 4.761986 5 C px
128 4.588527 5 C py 73 4.334992 3 C px
74 3.532591 3 C py 159 -3.269377 6 C s
246 -3.077408 9 C s 276 2.763828 10 C px
Vector 209 Occ=0.000000D+00 E= 1.639464D+00
MO Center= -1.6D+00, -8.4D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.595651 2 C s 68 -12.884214 3 C s
126 12.735526 5 C s 217 11.021415 8 C s
35 -8.130464 2 C s 130 7.448501 5 C s
43 -6.448127 2 C s 155 -6.334593 6 C s
58 -5.978744 2 C dzz 97 -5.894986 4 O s
Vector 210 Occ=0.000000D+00 E= 1.692056D+00
MO Center= 1.5D-01, 2.8D-02, 3.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.342751 2 C s 126 -7.046810 5 C s
188 -5.181320 7 C s 155 4.472191 6 C s
69 4.323940 3 C px 277 -4.338209 10 C py
130 4.291489 5 C s 218 -4.255203 8 C px
159 -3.791107 6 C s 43 3.689024 2 C s
Vector 211 Occ=0.000000D+00 E= 1.701906D+00
MO Center= 2.3D-01, 1.7D-01, 1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.975294 5 C s 43 -12.287931 2 C s
130 8.437140 5 C s 68 -7.654694 3 C s
271 -6.947651 10 C s 69 -6.868505 3 C px
155 -6.768235 6 C s 184 6.632773 7 C s
213 -6.015999 8 C s 242 5.972405 9 C s
Vector 212 Occ=0.000000D+00 E= 1.742325D+00
MO Center= 1.3D+00, 3.8D-01, -8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.999300 2 C s 188 -3.826459 7 C s
246 3.599111 9 C s 219 3.492883 8 C py
242 3.081845 9 C s 247 3.079799 9 C px
273 -2.892265 10 C py 43 2.869534 2 C s
352 -2.825790 17 H s 362 -2.817616 18 H s
Vector 213 Occ=0.000000D+00 E= 1.779771D+00
MO Center= 1.2D-01, -4.4D-01, 3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.284319 2 C s 271 -10.077821 10 C s
127 6.279428 5 C px 242 5.433914 9 C s
126 5.221320 5 C s 70 4.784013 3 C py
128 -4.796618 5 C py 273 -4.427603 10 C py
35 -3.273500 2 C s 68 -3.084035 3 C s
Vector 214 Occ=0.000000D+00 E= 1.801682D+00
MO Center= -1.9D+00, -2.0D-01, 2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.327845 5 C s 271 -2.749350 10 C s
68 -1.989108 3 C s 242 1.835143 9 C s
142 -1.579640 5 C dxz 86 -1.287076 3 C dyz
84 -1.268806 3 C dxz 113 1.143395 4 O dxz
289 1.097955 10 C dyz 128 -1.061879 5 C py
Vector 215 Occ=0.000000D+00 E= 1.875498D+00
MO Center= 1.4D+00, 6.8D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.336725 2 C s 43 4.922082 2 C s
246 -4.415166 9 C s 128 3.790179 5 C py
215 -3.690322 8 C py 185 3.631027 7 C px
69 3.564923 3 C px 141 -3.263339 5 C dxy
199 3.240191 7 C dxy 272 -3.235332 10 C px
Vector 216 Occ=0.000000D+00 E= 1.898335D+00
MO Center= -1.9D+00, -7.2D-01, 2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.507041 2 C dyz 155 1.932265 6 C s
84 1.775727 3 C dxz 302 -1.700329 12 H s
185 1.490388 7 C px 142 1.414399 5 C dxz
199 1.363618 7 C dxy 28 -1.337793 1 O dyz
184 -1.278773 7 C s 312 1.241427 13 H s
Vector 217 Occ=0.000000D+00 E= 1.921625D+00
MO Center= -7.0D-01, 1.4D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.734297 2 C s 155 -7.788334 6 C s
184 6.671247 7 C s 170 -5.352793 6 C dxy
127 4.437596 5 C px 213 -4.399275 8 C s
35 -3.873289 2 C s 199 -3.665708 7 C dxy
156 -3.645040 6 C px 82 3.590259 3 C dxx
Vector 218 Occ=0.000000D+00 E= 1.965763D+00
MO Center= -2.2D+00, -7.3D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.766858 2 C dxz 86 -1.293926 3 C dyz
68 -1.269608 3 C s 39 1.245376 2 C s
43 -1.217767 2 C s 26 1.191031 1 O dxz
126 1.176327 5 C s 28 1.040049 1 O dyz
144 1.027173 5 C dyz 13 0.959679 1 O pz
Vector 219 Occ=0.000000D+00 E= 1.982739D+00
MO Center= 2.3D+00, 7.5D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.867349 8 C s 217 6.544172 8 C s
242 -4.797882 9 C s 257 -4.145499 9 C dxy
228 -3.943878 8 C dxy 244 -3.232266 9 C py
275 -3.135454 10 C s 230 3.058784 8 C dyy
72 -2.875980 3 C s 256 -2.396230 9 C dxx
Vector 220 Occ=0.000000D+00 E= 1.999370D+00
MO Center= 1.8D+00, 7.4D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.148070 7 C s 39 -4.608592 2 C s
43 -4.227968 2 C s 286 -3.543146 10 C dxy
155 -3.450181 6 C s 198 3.464465 7 C dxx
213 -3.171670 8 C s 159 2.950738 6 C s
271 2.945898 10 C s 70 -2.795904 3 C py
Vector 221 Occ=0.000000D+00 E= 2.036910D+00
MO Center= 8.6D-01, 2.0D-01, -3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.596539 9 C s 184 8.069401 7 C s
213 -7.285061 8 C s 271 -7.127791 10 C s
155 -7.026985 6 C s 126 5.405395 5 C s
257 5.183213 9 C dxy 286 4.707246 10 C dxy
127 4.382246 5 C px 214 3.911988 8 C px
Vector 222 Occ=0.000000D+00 E= 2.092996D+00
MO Center= 3.2D-01, 1.4D-01, 1.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.793105 9 C s 213 -6.994482 8 C s
184 6.776875 7 C s 267 -6.743163 10 C s
68 6.510829 3 C s 39 -6.445186 2 C s
140 6.313448 5 C dxx 151 -5.922030 6 C s
169 -5.902060 6 C dxx 155 -5.656435 6 C s
Vector 223 Occ=0.000000D+00 E= 2.136873D+00
MO Center= -1.2D+00, -3.6D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.346716 5 C dxy 43 -4.655695 2 C s
83 4.291737 3 C dxy 170 3.118765 6 C dxy
69 -3.068550 3 C px 362 2.991569 18 H s
292 -2.838023 11 H s 288 -2.528262 10 C dyy
151 -2.274196 6 C s 246 2.183955 9 C s
Vector 224 Occ=0.000000D+00 E= 2.156271D+00
MO Center= -2.1D+00, -8.1D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.854567 2 C dxz 84 -1.636835 3 C dxz
26 1.613011 1 O dxz 86 1.605554 3 C dyz
302 1.539355 12 H s 246 1.506363 9 C s
312 -1.305957 13 H s 130 -1.269672 5 C s
72 -1.187275 3 C s 97 -1.141046 4 O s
Vector 225 Occ=0.000000D+00 E= 2.207928D+00
MO Center= -7.2D-02, -2.1D-01, 5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.731542 6 C dxy 155 7.357880 6 C s
126 -6.879450 5 C s 184 -5.933169 7 C s
143 -5.596764 5 C dyy 322 5.447552 14 H s
285 5.035768 10 C dxx 271 5.005532 10 C s
43 -4.822095 2 C s 10 -4.614880 1 O s
Vector 226 Occ=0.000000D+00 E= 2.229172D+00
MO Center= -1.7D+00, -8.9D-01, 1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.991686 2 C s 130 -7.467851 5 C s
217 -5.525645 8 C s 74 5.418932 3 C py
10 -5.199018 1 O s 288 4.769276 10 C dyy
362 -4.782414 18 H s 170 -4.440247 6 C dxy
271 -4.432551 10 C s 140 -4.279291 5 C dxx
Vector 227 Occ=0.000000D+00 E= 2.289141D+00
MO Center= 8.3D-01, 5.5D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.774112 7 C dyy 332 -11.353126 15 H s
184 -9.278387 7 C s 227 -8.904350 8 C dxx
180 8.361327 7 C s 342 8.266291 16 H s
322 7.506846 14 H s 170 6.983374 6 C dxy
213 6.794461 8 C s 209 -6.110509 8 C s
Vector 228 Occ=0.000000D+00 E= 2.305863D+00
MO Center= 9.4D-01, -1.9D-01, -7.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.052147 9 C dxy 352 13.310784 17 H s
242 12.232325 9 C s 213 -12.027272 8 C s
227 11.900819 8 C dxx 342 -11.856862 16 H s
362 -8.997970 18 H s 288 8.598998 10 C dyy
238 -8.465164 9 C s 271 -7.890767 10 C s
Vector 229 Occ=0.000000D+00 E= 2.363476D+00
MO Center= -1.7D+00, -8.4D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.841480 8 C s 257 -7.094528 9 C dxy
217 -6.939003 8 C s 170 6.894171 6 C dxy
332 -6.690644 15 H s 126 -6.635203 5 C s
201 6.590189 7 C dyy 342 6.603338 16 H s
184 -6.540338 7 C s 227 -6.506725 8 C dxx
Vector 230 Occ=0.000000D+00 E= 2.427755D+00
MO Center= -1.9D+00, -1.1D+00, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.995346 1 O s 39 -7.165605 2 C s
292 -6.483434 11 H s 271 6.155342 10 C s
257 -5.381492 9 C dxy 352 -4.607410 17 H s
288 -4.482212 10 C dyy 70 -4.356135 3 C py
362 4.317071 18 H s 68 4.157803 3 C s
Vector 231 Occ=0.000000D+00 E= 2.602466D+00
MO Center= -1.8D+00, 4.5D-01, 2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.462776 4 O s 70 -6.507697 3 C py
271 5.452192 10 C s 128 5.013265 5 C py
101 4.495407 4 O s 69 4.464768 3 C px
98 4.310124 4 O px 68 -3.878929 3 C s
99 -3.261783 4 O py 64 -3.012713 3 C s
Vector 232 Occ=0.000000D+00 E= 2.612299D+00
MO Center= 3.3D-01, -4.9D-02, 2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.573830 4 O s 43 2.492442 2 C s
74 1.883161 3 C py 302 1.570191 12 H s
70 1.512674 3 C py 312 -1.420953 13 H s
99 1.222407 4 O py 170 -1.173101 6 C dxy
271 -1.165582 10 C s 101 -1.126685 4 O s
Vector 233 Occ=0.000000D+00 E= 2.632170D+00
MO Center= -1.1D+00, 3.8D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.899329 2 C s 74 7.976449 3 C py
141 -5.758930 5 C dxy 170 -5.539352 6 C dxy
97 -5.408092 4 O s 73 5.323159 3 C px
130 -4.849669 5 C s 322 -4.400150 14 H s
332 4.154256 15 H s 82 4.087656 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.659992D+00
MO Center= 2.2D-01, -3.9D-01, 1.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.581802 2 C s 302 -2.096265 12 H s
74 1.776201 3 C py 141 -1.597519 5 C dxy
312 1.573317 13 H s 46 1.348952 2 C pz
97 -1.310532 4 O s 130 -1.310194 5 C s
170 -1.297627 6 C dxy 42 -1.283245 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.767500D+00
MO Center= -1.7D+00, -7.8D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.249122 8 C s 72 5.962913 3 C s
246 -5.823238 9 C s 276 4.586962 10 C px
130 3.499195 5 C s 160 3.436505 6 C px
188 -3.235232 7 C s 131 3.207138 5 C px
73 3.151023 3 C px 161 3.033272 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782587D+00
MO Center= 2.1D+00, 6.7D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.180198 7 C pz 241 -1.177360 9 C pz
179 -0.874059 7 C pz 237 0.873389 9 C pz
231 -0.718767 8 C dyz 287 0.419340 10 C dxz
171 -0.366941 6 C dxz 144 -0.362570 5 C dyz
154 0.348716 6 C pz 270 -0.326223 10 C pz
Vector 237 Occ=0.000000D+00 E= 2.790593D+00
MO Center= 2.1D+00, 6.1D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375164 8 C pz 208 -1.006694 8 C pz
270 -0.761701 10 C pz 154 -0.709562 6 C pz
43 -0.655781 2 C s 46 -0.567871 2 C pz
266 0.561007 10 C pz 304 -0.543394 12 H s
200 -0.538201 7 C dxz 314 0.526592 13 H s
Vector 238 Occ=0.000000D+00 E= 2.816119D+00
MO Center= 1.5D+00, 4.4D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.415482 2 C s 68 4.903399 3 C s
127 4.640119 5 C px 126 -4.357342 5 C s
352 -3.862331 17 H s 131 3.354477 5 C px
332 -3.261401 15 H s 69 2.997708 3 C px
246 -2.878276 9 C s 217 -2.348556 8 C s
Vector 239 Occ=0.000000D+00 E= 2.826578D+00
MO Center= -1.3D-01, -3.9D-01, 7.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.295159 2 C s 67 1.066416 3 C pz
130 -1.068206 5 C s 126 1.053569 5 C s
68 -0.879308 3 C s 188 0.880187 7 C s
57 -0.852579 2 C dyz 84 -0.842156 3 C dxz
312 0.808376 13 H s 270 0.803549 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855538D+00
MO Center= 4.5D-01, 3.3D-01, 1.1D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -1.096033 6 C pz 68 1.073449 3 C s
302 0.947017 12 H s 126 -0.883271 5 C s
270 0.866409 10 C pz 84 0.808376 3 C dxz
144 0.812310 5 C dyz 150 0.776524 6 C pz
312 -0.715896 13 H s 75 0.692761 3 C pz
Vector 241 Occ=0.000000D+00 E= 2.896375D+00
MO Center= 1.2D+00, 3.4D-01, -8.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.049203 7 C s 43 3.576926 2 C s
362 -3.591086 18 H s 322 3.121876 14 H s
332 2.979063 15 H s 246 -2.662277 9 C s
352 -2.582043 17 H s 273 -2.219250 10 C py
130 -1.879094 5 C s 219 -1.826907 8 C py
Vector 242 Occ=0.000000D+00 E= 2.902824D+00
MO Center= 1.9D-01, 2.6D-01, 3.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.224132 3 C pz 217 -1.055981 8 C s
125 -0.956787 5 C pz 43 0.883638 2 C s
63 -0.822646 3 C pz 246 -0.809407 9 C s
276 0.802866 10 C px 72 0.789328 3 C s
73 0.740521 3 C px 71 -0.701836 3 C pz
Vector 243 Occ=0.000000D+00 E= 2.987833D+00
MO Center= 1.1D+00, 3.0D-01, -7.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.719810 2 C s 271 -4.614754 10 C s
342 4.295410 16 H s 126 3.785367 5 C s
127 3.640747 5 C px 214 -3.653089 8 C px
213 3.628835 8 C s 273 -3.475641 10 C py
155 -3.355526 6 C s 131 3.246431 5 C px
Vector 244 Occ=0.000000D+00 E= 3.008843D+00
MO Center= 6.4D-01, 1.3D-01, -7.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.871941 10 C s 242 -4.432995 9 C s
43 -4.074101 2 C s 97 3.220516 4 O s
213 2.566770 8 C s 352 -2.572294 17 H s
288 -2.374528 10 C dyy 68 -2.294152 3 C s
342 2.248806 16 H s 362 2.108362 18 H s
Vector 245 Occ=0.000000D+00 E= 3.052679D+00
MO Center= 9.2D-01, 6.6D-02, -1.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.517150 13 H s 246 -1.445318 9 C s
39 1.395892 2 C s 130 1.251998 5 C s
242 -1.172984 9 C s 72 1.137815 3 C s
131 1.044059 5 C px 70 0.972422 3 C py
42 0.960137 2 C pz 322 -0.929890 14 H s
Vector 246 Occ=0.000000D+00 E= 3.055730D+00
MO Center= 1.2D+00, 5.7D-01, -6.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.841362 12 H s 194 -0.762256 7 C dxz
42 0.742083 2 C pz 165 0.731057 6 C dxz
225 -0.715066 8 C dyz 254 0.668996 9 C dyz
171 -0.520536 6 C dxz 84 0.458537 3 C dxz
144 0.459180 5 C dyz 281 -0.460803 10 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063558D+00
MO Center= 1.2D+00, 3.7D-01, -7.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.484698 6 C s 184 -5.909744 7 C s
242 4.362026 9 C s 322 4.382549 14 H s
186 3.946511 7 C py 332 -3.845975 15 H s
97 3.448815 4 O s 157 -3.401978 6 C py
352 3.320496 17 H s 156 3.270111 6 C px
Vector 248 Occ=0.000000D+00 E= 3.068517D+00
MO Center= 1.7D-01, -3.5D-02, 2.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.797163 18 H s 271 2.468154 10 C s
126 -2.335908 5 C s 68 -2.211909 3 C s
242 -2.216874 9 C s 288 -2.193808 10 C dyy
267 -2.177175 10 C s 127 -1.960423 5 C px
73 1.809461 3 C px 141 -1.777848 5 C dxy
Vector 249 Occ=0.000000D+00 E= 3.107843D+00
MO Center= -2.6D-01, -4.3D-02, 7.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.607555 2 C s 97 4.179901 4 O s
213 3.616552 8 C s 39 3.515386 2 C s
342 3.117126 16 H s 74 2.959710 3 C py
352 -2.905309 17 H s 101 -2.681114 4 O s
214 -2.676468 8 C px 159 -2.606433 6 C s
Vector 250 Occ=0.000000D+00 E= 3.131009D+00
MO Center= 1.5D+00, 4.9D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.925604 5 C pz 212 -0.886366 8 C pz
270 -0.839500 10 C pz 241 0.826068 9 C pz
202 -0.821499 7 C dyz 183 0.816158 7 C pz
154 -0.783714 6 C pz 289 -0.760805 10 C dyz
229 0.698923 8 C dxz 260 0.667824 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.170370D+00
MO Center= 6.6D-01, 1.2D-01, -1.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.608336 10 C s 184 -3.973278 7 C s
43 3.854494 2 C s 127 -3.796594 5 C px
69 -3.221989 3 C px 242 -3.232617 9 C s
10 2.842777 1 O s 130 -2.724113 5 C s
39 -2.480864 2 C s 14 -2.250513 1 O s
Vector 252 Occ=0.000000D+00 E= 3.189145D+00
MO Center= -1.3D+00, -1.5D+00, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.811431 2 C dyz 302 -1.798680 12 H s
312 1.650685 13 H s 42 -1.257596 2 C pz
51 -1.138734 2 C dyz 246 -0.920980 9 C s
55 -0.880303 2 C dxz 46 0.835226 2 C pz
43 0.677741 2 C s 49 0.674625 2 C dxz
Vector 253 Occ=0.000000D+00 E= 3.203325D+00
MO Center= -3.5D-01, -2.5D-01, 7.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.614601 2 C s 10 6.012024 1 O s
39 -4.180870 2 C s 14 -4.019383 1 O s
217 -3.494255 8 C s 155 -3.045699 6 C s
130 -2.488453 5 C s 184 2.093358 7 C s
74 2.042410 3 C py 213 -2.002495 8 C s
Vector 254 Occ=0.000000D+00 E= 3.228455D+00
MO Center= -1.6D+00, 1.8D-01, 2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.450320 4 O s 10 -3.311398 1 O s
213 -2.936533 8 C s 101 -2.704369 4 O s
116 -2.495018 4 O dzz 114 -2.380648 4 O dyy
111 -2.312789 4 O dxx 72 2.301069 3 C s
155 -2.173029 6 C s 246 -2.051577 9 C s
Vector 255 Occ=0.000000D+00 E= 3.268487D+00
MO Center= 9.0D-01, 1.6D-01, -3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.616378 10 C s 217 3.746145 8 C s
126 -3.726164 5 C s 213 2.973778 8 C s
97 -2.864323 4 O s 242 -2.188226 9 C s
288 -2.110037 10 C dyy 362 2.109743 18 H s
273 2.002332 10 C py 352 -2.005617 17 H s
Vector 256 Occ=0.000000D+00 E= 3.276501D+00
MO Center= 1.2D+00, 4.6D-01, -7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.606393 8 C s 271 3.693283 10 C s
184 -3.541526 7 C s 242 -3.358780 9 C s
126 -2.456687 5 C s 97 -2.192988 4 O s
275 -2.154164 10 C s 213 1.749764 8 C s
214 -1.682530 8 C px 130 1.668091 5 C s
Vector 257 Occ=0.000000D+00 E= 3.283755D+00
MO Center= 1.6D+00, 4.7D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.516001 7 C s 39 -4.063721 2 C s
130 -3.568335 5 C s 217 -3.446394 8 C s
242 3.013943 9 C s 10 2.445397 1 O s
246 2.256861 9 C s 131 -2.096258 5 C px
272 -1.773680 10 C px 342 -1.751826 16 H s
Vector 258 Occ=0.000000D+00 E= 3.294907D+00
MO Center= 1.5D+00, 2.0D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.524357 2 C s 184 -2.867074 7 C s
242 -2.464178 9 C s 126 2.413250 5 C s
217 2.351764 8 C s 130 2.329334 5 C s
10 -1.877061 1 O s 272 1.631533 10 C px
127 1.623165 5 C px 273 -1.443345 10 C py
Vector 259 Occ=0.000000D+00 E= 3.314882D+00
MO Center= 6.5D-01, 3.2D-01, -1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.893627 3 C dyz 138 0.868712 5 C dyz
225 -0.839450 8 C dyz 57 0.657132 2 C dyz
167 -0.653365 6 C dyz 173 0.619027 6 C dyz
289 0.578796 10 C dyz 144 -0.570780 5 C dyz
202 -0.526608 7 C dyz 260 -0.470411 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.322451D+00
MO Center= 5.3D-01, 1.0D-01, -1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.249609 9 C s 10 4.872614 1 O s
126 3.825365 5 C s 39 -3.069953 2 C s
184 2.977767 7 C s 246 2.896425 9 C s
70 -2.840768 3 C py 14 -2.622604 1 O s
215 -2.300299 8 C py 69 -2.129084 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355181D+00
MO Center= 5.0D-01, 1.1D-01, -6.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.220855 1 O s 78 1.051423 3 C dxz
43 0.829043 2 C s 271 0.817220 10 C s
84 -0.796120 3 C dxz 194 -0.767418 7 C dxz
155 -0.722677 6 C s 281 0.701614 10 C dxz
42 -0.653977 2 C pz 136 -0.641428 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.365290D+00
MO Center= 1.1D+00, 2.0D-01, -7.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.041742 1 O s 43 2.470287 2 C s
131 2.037558 5 C px 155 -1.866431 6 C s
14 -1.462054 1 O s 247 1.406827 9 C px
40 1.307944 2 C px 188 -1.292968 7 C s
72 1.197686 3 C s 159 -1.160717 6 C s
Vector 263 Occ=0.000000D+00 E= 3.378273D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.443157 10 C s 155 -6.761555 6 C s
128 5.508576 5 C py 157 3.796935 6 C py
188 3.755270 7 C s 273 3.428308 10 C py
186 -3.147041 7 C py 246 -3.011707 9 C s
190 -2.825078 7 C py 243 2.683200 9 C px
Vector 264 Occ=0.000000D+00 E= 3.397865D+00
MO Center= 1.1D+00, 1.5D-01, -6.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.417631 10 C s 217 -4.880796 8 C s
130 -4.674324 5 C s 131 -4.405429 5 C px
242 -3.664946 9 C s 127 -3.295564 5 C px
155 2.849025 6 C s 159 2.644912 6 C s
188 2.654867 7 C s 273 2.657303 10 C py
Vector 265 Occ=0.000000D+00 E= 3.401722D+00
MO Center= -2.5D-01, -1.0D-01, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.835177 5 C s 39 -1.720867 2 C s
213 -1.429808 8 C s 43 -1.254193 2 C s
273 -1.239339 10 C py 127 1.221478 5 C px
322 -1.216065 14 H s 342 1.137583 16 H s
218 -1.068725 8 C px 130 1.013681 5 C s
Vector 266 Occ=0.000000D+00 E= 3.403160D+00
MO Center= 1.1D+00, 3.4D-01, -6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.999201 5 C s 217 4.000088 8 C s
127 3.312749 5 C px 273 -3.225755 10 C py
130 3.176782 5 C s 43 -3.108284 2 C s
213 -3.121362 8 C s 218 -2.972258 8 C px
342 2.365820 16 H s 322 -2.201283 14 H s
Vector 267 Occ=0.000000D+00 E= 3.433548D+00
MO Center= 1.4D-01, 8.1D-02, 3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.251240 9 C s 213 -4.110704 8 C s
130 -3.751212 5 C s 43 3.548601 2 C s
10 3.344067 1 O s 244 2.470345 9 C py
362 -2.399208 18 H s 161 -2.212076 6 C py
217 -2.206194 8 C s 156 2.103568 6 C px
Vector 268 Occ=0.000000D+00 E= 3.454305D+00
MO Center= -7.5D-02, -2.3D-01, 6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.172376 3 C dxz 78 1.144204 3 C dxz
86 -1.144681 3 C dyz 302 -1.013077 12 H s
42 -1.003196 2 C pz 129 0.984664 5 C pz
38 -0.806507 2 C pz 283 0.783881 10 C dyz
68 0.755778 3 C s 80 0.755084 3 C dyz
Vector 269 Occ=0.000000D+00 E= 3.466149D+00
MO Center= -3.4D-01, -7.3D-01, 8.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.421816 8 C s 43 7.129365 2 C s
39 6.361658 2 C s 68 -5.963254 3 C s
130 -5.749450 5 C s 155 3.943763 6 C s
276 3.645276 10 C px 70 3.482101 3 C py
188 3.421770 7 C s 41 2.949135 2 C py
Vector 270 Occ=0.000000D+00 E= 3.492425D+00
MO Center= 9.0D-01, -3.0D-02, -4.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.595283 7 C s 213 -7.284315 8 C s
271 -6.790366 10 C s 126 5.029445 5 C s
39 4.286007 2 C s 257 4.086109 9 C dxy
68 -3.993737 3 C s 352 3.999314 17 H s
130 3.937916 5 C s 242 3.731159 9 C s
Vector 271 Occ=0.000000D+00 E= 3.498177D+00
MO Center= 1.1D+00, 1.1D-01, -6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.816550 5 C s 246 -3.880782 9 C s
72 3.539628 3 C s 127 3.384585 5 C px
271 -3.297090 10 C s 217 3.029222 8 C s
242 2.948255 9 C s 188 -2.766952 7 C s
68 2.740544 3 C s 277 -2.685849 10 C py
Vector 272 Occ=0.000000D+00 E= 3.534284D+00
MO Center= 8.9D-01, 2.2D-01, -3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.060233 2 C dyz 38 1.053417 2 C pz
271 -0.945327 10 C s 302 0.921348 12 H s
260 0.813084 9 C dyz 312 -0.797866 13 H s
128 -0.774242 5 C py 254 -0.771557 9 C dyz
171 0.765767 6 C dxz 165 -0.745414 6 C dxz
Vector 273 Occ=0.000000D+00 E= 3.538010D+00
MO Center= 1.3D+00, 2.7D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.493899 10 C s 242 -2.023214 9 C s
128 1.945094 5 C py 126 -1.745820 5 C s
213 1.729662 8 C s 184 -1.661674 7 C s
352 -1.492061 17 H s 68 1.371006 3 C s
188 -1.315326 7 C s 238 1.251542 9 C s
Vector 274 Occ=0.000000D+00 E= 3.547606D+00
MO Center= 7.0D-01, 9.1D-02, -2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.945229 10 C s 126 -4.835879 5 C s
128 4.332706 5 C py 242 -4.209600 9 C s
10 3.761864 1 O s 68 3.581306 3 C s
184 -3.376329 7 C s 352 -3.137659 17 H s
213 2.970411 8 C s 267 -2.912084 10 C s
Vector 275 Occ=0.000000D+00 E= 3.565114D+00
MO Center= 4.9D-01, -3.5D-01, -1.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.998919 2 C pz 312 -1.997808 13 H s
302 1.712885 12 H s 213 1.644419 8 C s
242 -1.602877 9 C s 57 -1.528161 2 C dyz
126 -1.342909 5 C s 155 1.341162 6 C s
42 1.301655 2 C pz 43 1.051101 2 C s
Vector 276 Occ=0.000000D+00 E= 3.575509D+00
MO Center= 3.6D-01, 1.2D-01, 1.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.071542 9 C s 213 -4.411809 8 C s
126 4.336509 5 C s 43 -4.075037 2 C s
155 -3.922255 6 C s 131 -3.596108 5 C px
332 3.466412 15 H s 271 -3.361950 10 C s
72 -3.209205 3 C s 180 -2.823709 7 C s
Vector 277 Occ=0.000000D+00 E= 3.588224D+00
MO Center= 7.0D-01, 5.8D-02, -2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.829060 6 C s 126 -2.705285 5 C s
128 -2.220649 5 C py 184 -1.867512 7 C s
242 -1.794072 9 C s 213 1.726896 8 C s
312 -1.479285 13 H s 170 1.420481 6 C dxy
144 1.272927 5 C dyz 332 -1.269852 15 H s
Vector 278 Occ=0.000000D+00 E= 3.606727D+00
MO Center= 6.9D-01, 3.3D-01, -2.7D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.753399 6 C s 128 -7.042061 5 C py
97 -4.978306 4 O s 126 -4.426357 5 C s
170 4.148036 6 C dxy 362 3.574069 18 H s
184 -3.433605 7 C s 70 3.109210 3 C py
157 -2.943083 6 C py 246 2.626171 9 C s
Vector 279 Occ=0.000000D+00 E= 3.611997D+00
MO Center= 7.8D-01, 5.5D-02, -3.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.342793 7 C s 213 -3.922772 8 C s
271 3.548059 10 C s 128 3.495894 5 C py
155 -3.364021 6 C s 39 -3.222946 2 C s
126 -2.909258 5 C s 70 -2.887286 3 C py
83 -2.200502 3 C dxy 285 1.966920 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.622094D+00
MO Center= 6.6D-01, 2.6D-01, -1.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.661162 8 C s 184 2.614821 7 C s
126 -2.311466 5 C s 39 -2.031303 2 C s
271 2.019638 10 C s 128 1.625046 5 C py
83 -1.446059 3 C dxy 302 1.430885 12 H s
155 -1.350901 6 C s 70 -1.332471 3 C py
Vector 281 Occ=0.000000D+00 E= 3.630965D+00
MO Center= -7.3D-01, -5.6D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.907412 2 C dxz 126 -2.387060 5 C s
42 2.324308 2 C pz 302 2.201845 12 H s
312 -1.894732 13 H s 155 1.766795 6 C s
38 1.729671 2 C pz 43 1.638546 2 C s
86 1.536578 3 C dyz 74 1.299719 3 C py
Vector 282 Occ=0.000000D+00 E= 3.671186D+00
MO Center= -8.5D-01, -8.3D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.593810 10 C s 155 3.366517 6 C s
332 -3.310497 15 H s 242 -3.234484 9 C s
342 3.113488 16 H s 201 2.806352 7 C dyy
39 -2.778740 2 C s 227 -2.699313 8 C dxx
257 -2.598911 9 C dxy 14 2.560540 1 O s
Vector 283 Occ=0.000000D+00 E= 3.700589D+00
MO Center= 1.1D+00, 3.2D-01, -6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.187693 8 C s 242 -5.196503 9 C s
39 -4.780907 2 C s 217 -4.716414 8 C s
184 -3.390415 7 C s 271 3.271477 10 C s
130 -3.216127 5 C s 246 2.693392 9 C s
155 2.633876 6 C s 244 -2.610618 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713819D+00
MO Center= 9.2D-01, 2.8D-01, -3.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -2.795431 8 C s 155 2.581803 6 C s
213 2.386498 8 C s 142 -2.257568 5 C dxz
126 -2.116904 5 C s 184 -2.067348 7 C s
242 -1.745306 9 C s 289 1.667354 10 C dyz
271 1.442503 10 C s 127 -1.346349 5 C px
Vector 285 Occ=0.000000D+00 E= 3.722396D+00
MO Center= 3.7D-01, -1.9D-01, 3.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.601639 8 C s 68 3.859530 3 C s
155 -3.099233 6 C s 246 2.704167 9 C s
199 -2.652033 7 C dxy 127 2.473932 5 C px
126 2.109282 5 C s 272 2.021313 10 C px
72 -2.004290 3 C s 188 -1.847323 7 C s
Vector 286 Occ=0.000000D+00 E= 3.742165D+00
MO Center= -3.8D-01, -2.9D-01, 9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.476148 3 C s 43 7.145889 2 C s
155 -6.323278 6 C s 127 5.774518 5 C px
184 5.583485 7 C s 213 -5.424276 8 C s
242 5.075298 9 C s 271 -4.288183 10 C s
69 3.647088 3 C px 159 -3.325689 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750182D+00
MO Center= 9.8D-01, 2.8D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.878378 5 C s 155 -3.301925 6 C s
184 3.014756 7 C s 213 -2.977228 8 C s
242 2.728779 9 C s 271 -2.281769 10 C s
257 -2.096570 9 C dxy 144 -1.945667 5 C dyz
43 -1.600288 2 C s 186 -1.480664 7 C py
Vector 288 Occ=0.000000D+00 E= 3.765111D+00
MO Center= 3.4D-01, -1.1D-02, -8.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.694229 5 C s 155 -10.043374 6 C s
184 9.976885 7 C s 213 -9.775888 8 C s
242 9.666495 9 C s 271 -8.444491 10 C s
257 -7.313347 9 C dxy 43 -5.776756 2 C s
170 5.115186 6 C dxy 186 -4.910744 7 C py
Vector 289 Occ=0.000000D+00 E= 3.776988D+00
MO Center= 7.8D-01, -1.3D-02, -2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.360508 6 C s 188 -6.001586 7 C s
246 5.440040 9 C s 68 -5.410607 3 C s
219 5.215108 8 C py 128 -5.159316 5 C py
39 4.547245 2 C s 247 3.557113 9 C px
43 3.530293 2 C s 184 -3.492386 7 C s
Vector 290 Occ=0.000000D+00 E= 3.824223D+00
MO Center= -2.6D+00, -9.6D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.973959 7 C s 155 -2.950235 6 C s
126 2.903115 5 C s 242 2.787911 9 C s
213 -2.622334 8 C s 43 -2.254353 2 C s
271 -2.217148 10 C s 39 -1.791354 2 C s
257 -1.759633 9 C dxy 217 -1.526976 8 C s
Vector 291 Occ=0.000000D+00 E= 3.842563D+00
MO Center= -1.3D-01, 5.0D-02, 7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.429622 8 C s 68 -6.032166 3 C s
184 -5.632752 7 C s 242 -4.913090 9 C s
213 4.593843 8 C s 155 4.353618 6 C s
159 -3.831617 6 C s 271 3.779884 10 C s
72 -3.735983 3 C s 275 -3.609885 10 C s
Vector 292 Occ=0.000000D+00 E= 3.864754D+00
MO Center= 3.4D-01, 3.3D-02, 1.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.854062 10 C s 126 15.577728 5 C s
213 -13.636708 8 C s 242 13.479996 9 C s
184 13.218831 7 C s 155 -12.728202 6 C s
127 9.383680 5 C px 273 -7.675577 10 C py
257 -6.895485 9 C dxy 214 6.069081 8 C px
Vector 293 Occ=0.000000D+00 E= 3.909159D+00
MO Center= -5.3D-01, -1.3D+00, 1.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.494085 10 C s 242 -1.701701 9 C s
213 1.571550 8 C s 126 -1.313191 5 C s
127 -1.280343 5 C px 184 -1.157346 7 C s
273 1.069053 10 C py 43 -0.904020 2 C s
39 -0.788404 2 C s 70 -0.779804 3 C py
Vector 294 Occ=0.000000D+00 E= 3.938130D+00
MO Center= 2.2D+00, 7.1D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.708654 16 H pz 217 -0.626270 8 C s
43 0.606210 2 C s 350 -0.570472 16 H pz
337 0.557543 15 H pz 223 -0.535335 8 C dxz
73 0.486304 3 C px 57 0.483455 2 C dyz
357 0.481880 17 H pz 229 0.451227 8 C dxz
Vector 295 Occ=0.000000D+00 E= 3.951206D+00
MO Center= -2.6D-01, -1.1D+00, 5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.043025 14 H s 43 -0.917444 2 C s
169 -0.787734 6 C dxx 302 0.726252 12 H s
362 -0.710946 18 H s 271 -0.702540 10 C s
57 -0.688736 2 C dyz 170 0.684281 6 C dxy
228 -0.680987 8 C dxy 151 -0.631783 6 C s
Vector 296 Occ=0.000000D+00 E= 3.968046D+00
MO Center= 1.0D+00, 4.2D-01, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.441052 5 C dxy 128 2.925162 5 C py
272 -2.908916 10 C px 286 -2.923068 10 C dxy
201 2.821869 7 C dyy 157 2.785904 6 C py
242 2.592682 9 C s 246 2.589596 9 C s
243 -2.548473 9 C px 332 -2.368481 15 H s
Vector 297 Occ=0.000000D+00 E= 3.977228D+00
MO Center= 1.7D+00, 6.1D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.730198 10 C s 126 -3.307843 5 C s
242 -1.995158 9 C s 130 1.746082 5 C s
188 -1.736490 7 C s 267 -1.734103 10 C s
288 -1.696586 10 C dyy 362 1.666022 18 H s
141 -1.639877 5 C dxy 322 -1.593883 14 H s
Vector 298 Occ=0.000000D+00 E= 3.984945D+00
MO Center= 2.2D-01, -2.7D-01, 5.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.267044 10 C s 126 -7.379743 5 C s
39 -4.331855 2 C s 362 4.324368 18 H s
267 -4.047323 10 C s 288 -3.966407 10 C dyy
188 -3.864571 7 C s 83 -3.777615 3 C dxy
130 3.635456 5 C s 128 3.583291 5 C py
Vector 299 Occ=0.000000D+00 E= 3.991603D+00
MO Center= 2.0D+00, 7.9D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.056480 10 C s 126 -0.823497 5 C s
327 0.688142 14 H pz 330 -0.638762 14 H pz
357 0.623936 17 H pz 229 -0.619571 8 C dxz
360 -0.603874 17 H pz 171 -0.600788 6 C dxz
173 0.602693 6 C dyz 347 -0.594353 16 H pz
Vector 300 Occ=0.000000D+00 E= 4.016873D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.705200 14 H pz 330 -0.654343 14 H pz
337 -0.644622 15 H pz 202 -0.635171 7 C dyz
340 0.635919 15 H pz 187 -0.537720 7 C pz
158 0.528210 6 C pz 347 0.518258 16 H pz
216 0.510117 8 C pz 350 -0.508903 16 H pz
Vector 301 Occ=0.000000D+00 E= 4.040481D+00
MO Center= -1.2D+00, -6.1D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.274686 6 C s 126 -6.162149 5 C s
130 4.638523 5 C s 68 4.487521 3 C s
184 -4.401722 7 C s 246 -4.343803 9 C s
72 3.626066 3 C s 161 2.480665 6 C py
131 2.339279 5 C px 128 -2.300667 5 C py
Vector 302 Occ=0.000000D+00 E= 4.066348D+00
MO Center= 2.0D-01, -1.2D+00, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.167525 7 C s 352 -2.044140 17 H s
246 1.987762 9 C s 332 1.934388 15 H s
257 -1.903695 9 C dxy 126 1.869132 5 C s
155 -1.862104 6 C s 201 -1.809818 7 C dyy
131 -1.546373 5 C px 170 -1.508545 6 C dxy
Vector 303 Occ=0.000000D+00 E= 4.074110D+00
MO Center= 8.6D-01, 2.3D-01, -4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.145597 2 C s 213 -3.449845 8 C s
170 3.378305 6 C dxy 342 -3.207906 16 H s
209 3.071573 8 C s 322 2.697871 14 H s
227 2.596103 8 C dxx 155 2.380984 6 C s
199 2.280214 7 C dxy 74 2.266832 3 C py
Vector 304 Occ=0.000000D+00 E= 4.087105D+00
MO Center= 1.3D+00, 3.2D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.450684 7 C s 257 -3.265137 9 C dxy
332 3.019847 15 H s 352 -2.983086 17 H s
201 -2.920304 7 C dyy 271 -2.777882 10 C s
141 2.629954 5 C dxy 180 -2.587514 7 C s
155 2.413564 6 C s 213 -2.284291 8 C s
Vector 305 Occ=0.000000D+00 E= 4.113055D+00
MO Center= 7.7D-01, -3.6D-02, -5.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.157435 5 C s 213 -11.689906 8 C s
155 -11.456786 6 C s 184 10.247890 7 C s
242 9.829556 9 C s 271 -7.064641 10 C s
227 5.519546 8 C dxx 342 -5.303913 16 H s
209 4.721130 8 C s 201 -3.957794 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.134676D+00
MO Center= 1.0D+00, 2.5D-01, -6.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.558669 10 C s 155 -5.734505 6 C s
184 5.154656 7 C s 362 4.196035 18 H s
288 -3.856529 10 C dyy 242 -3.361077 9 C s
322 -3.158839 14 H s 128 2.878418 5 C py
126 -2.738457 5 C s 267 -2.665526 10 C s
Vector 307 Occ=0.000000D+00 E= 4.139988D+00
MO Center= 6.8D-01, 8.4D-02, -4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.548942 5 C dxx 155 4.304359 6 C s
122 3.936600 5 C s 126 -3.919466 5 C s
322 3.519676 14 H s 130 3.436252 5 C s
72 3.411061 3 C s 151 -3.162198 6 C s
172 -3.156279 6 C dyy 64 -2.998764 3 C s
Vector 308 Occ=0.000000D+00 E= 4.157840D+00
MO Center= 8.3D-01, 6.3D-01, -4.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.477984 9 C s 213 6.867264 8 C s
271 5.699095 10 C s 184 -5.623818 7 C s
126 -3.911764 5 C s 238 3.767561 9 C s
352 -3.054584 17 H s 246 -2.973121 9 C s
43 2.860315 2 C s 243 2.786163 9 C px
Vector 309 Occ=0.000000D+00 E= 4.206469D+00
MO Center= 1.0D+00, 5.0D-01, -6.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.614852 7 C s 242 8.832988 9 C s
271 -8.200296 10 C s 213 -7.319616 8 C s
217 6.786665 8 C s 155 -6.636491 6 C s
130 5.679767 5 C s 180 -4.498991 7 C s
131 3.593100 5 C px 267 3.597140 10 C s
Vector 310 Occ=0.000000D+00 E= 4.213781D+00
MO Center= -2.2D+00, -6.9D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.065978 6 C s 271 2.972194 10 C s
242 -2.658845 9 C s 217 -2.583544 8 C s
184 -1.956285 7 C s 69 -1.877121 3 C px
151 -1.868396 6 C s 275 1.854501 10 C s
288 -1.793368 10 C dyy 140 1.770536 5 C dxx
Vector 311 Occ=0.000000D+00 E= 4.232174D+00
MO Center= 1.5D+00, 2.0D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.858486 8 C s 126 -3.849639 5 C s
217 -3.792946 8 C s 72 3.183764 3 C s
272 -2.757259 10 C px 130 2.414056 5 C s
185 -2.419792 7 C px 97 2.359254 4 O s
140 2.138064 5 C dxx 156 -1.937962 6 C px
Vector 312 Occ=0.000000D+00 E= 4.237142D+00
MO Center= -2.2D-01, -1.6D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.474175 9 C s 213 -2.630740 8 C s
215 2.498571 8 C py 217 2.416046 8 C s
244 2.405488 9 C py 246 -2.381748 9 C s
257 -2.021143 9 C dxy 43 2.001930 2 C s
159 -1.829456 6 C s 275 -1.677078 10 C s
Vector 313 Occ=0.000000D+00 E= 4.260283D+00
MO Center= -3.0D-02, -1.3D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.759661 8 C py 242 3.769194 9 C s
39 3.700045 2 C s 244 3.053656 9 C py
185 -2.706393 7 C px 155 -2.623349 6 C s
246 -2.353599 9 C s 217 2.120732 8 C s
273 -1.899169 10 C py 130 1.668911 5 C s
Vector 314 Occ=0.000000D+00 E= 4.290942D+00
MO Center= -4.7D-01, -1.1D+00, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.455716 8 C s 40 5.185700 2 C px
126 4.079869 5 C s 69 -3.960213 3 C px
10 3.718962 1 O s 242 3.160366 9 C s
215 2.777924 8 C py 246 -2.708482 9 C s
185 -2.673522 7 C px 97 -2.426945 4 O s
Vector 315 Occ=0.000000D+00 E= 4.357648D+00
MO Center= 1.1D+00, 4.9D-01, -6.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.175360 8 C s 242 4.010738 9 C s
238 -3.857984 9 C s 342 -3.868902 16 H s
126 -3.770219 5 C s 39 3.726865 2 C s
230 3.590701 8 C dyy 180 -3.499007 7 C s
213 -3.514475 8 C s 130 -3.443123 5 C s
Vector 316 Occ=0.000000D+00 E= 4.391760D+00
MO Center= -2.2D-01, -9.6D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.184234 2 C s 128 6.617363 5 C py
272 -6.069852 10 C px 243 -4.289662 9 C px
185 4.166855 7 C px 215 -4.052716 8 C py
242 3.516360 9 C s 126 -3.434704 5 C s
156 3.435916 6 C px 159 -3.416595 6 C s
Vector 317 Occ=0.000000D+00 E= 4.412995D+00
MO Center= 6.8D-01, -2.7D-01, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.812458 5 C py 272 -5.671543 10 C px
157 4.743124 6 C py 185 4.688761 7 C px
215 -4.399943 8 C py 156 4.297839 6 C px
243 -3.945322 9 C px 141 3.227780 5 C dxy
246 2.754561 9 C s 244 -2.722581 9 C py
Vector 318 Occ=0.000000D+00 E= 4.475634D+00
MO Center= 1.5D+00, 3.0D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.143511 17 H s 362 -6.745709 18 H s
170 6.634958 6 C dxy 257 5.761844 9 C dxy
288 5.642345 10 C dyy 322 5.146853 14 H s
184 4.669328 7 C s 155 -4.632194 6 C s
332 -4.479306 15 H s 188 -3.744937 7 C s
Vector 319 Occ=0.000000D+00 E= 4.520468D+00
MO Center= 5.6D-01, 3.6D-01, 5.1D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.470597 5 C s 213 -5.292589 8 C s
180 -5.092270 7 C s 122 -4.735806 5 C s
230 4.638107 8 C dyy 151 4.525129 6 C s
209 4.527914 8 C s 322 -4.520318 14 H s
238 -4.450222 9 C s 143 -4.397881 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593829D+00
MO Center= 6.0D-01, -4.3D-02, -1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.684541 10 C s 126 -7.175778 5 C s
155 6.942469 6 C s 143 5.765021 5 C dyy
342 5.754314 16 H s 242 -5.499673 9 C s
170 -5.404631 6 C dxy 68 -5.288908 3 C s
227 -4.833467 8 C dxx 184 -4.634942 7 C s
Vector 321 Occ=0.000000D+00 E= 4.691614D+00
MO Center= 1.4D+00, 9.1D-01, -9.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.805421 7 C s 362 2.722067 18 H s
246 -2.141425 9 C s 271 -1.939117 10 C s
288 -1.895504 10 C dyy 332 -1.658001 15 H s
277 1.571510 10 C py 131 1.555875 5 C px
333 -1.500319 15 H s 155 1.378250 6 C s
Vector 322 Occ=0.000000D+00 E= 4.700831D+00
MO Center= 2.0D+00, -1.1D-02, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.248746 5 C s 131 3.382794 5 C px
242 2.594608 9 C s 217 2.442763 8 C s
72 2.297356 3 C s 213 2.286594 8 C s
170 2.224350 6 C dxy 246 -2.157604 9 C s
322 2.150456 14 H s 188 -2.103188 7 C s
Vector 323 Occ=0.000000D+00 E= 4.779657D+00
MO Center= -1.4D-01, -6.2D-01, 8.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.227701 2 C s 131 3.759661 5 C px
155 3.475610 6 C s 159 -3.060637 6 C s
74 3.009921 3 C py 73 2.763538 3 C px
271 2.662373 10 C s 246 -2.640012 9 C s
170 -2.420650 6 C dxy 217 2.397661 8 C s
Vector 324 Occ=0.000000D+00 E= 4.958537D+00
MO Center= 1.8D-01, -7.5D-02, 4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.067369 5 C s 43 -3.835795 2 C s
188 -3.497230 7 C s 217 3.402161 8 C s
72 2.851655 3 C s 131 2.532199 5 C px
123 -2.307232 5 C px 126 2.146208 5 C s
73 -1.892898 3 C px 122 -1.858244 5 C s
Vector 325 Occ=0.000000D+00 E= 5.023683D+00
MO Center= -1.6D+00, -1.5D+00, 2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.268516 2 C pz 51 -1.091939 2 C dyz
49 0.833089 2 C dxz 312 -0.740308 13 H s
307 0.662910 12 H pz 313 0.654435 13 H s
317 0.647425 13 H pz 302 0.637381 12 H s
96 0.625952 4 O pz 217 0.582437 8 C s
Vector 326 Occ=0.000000D+00 E= 5.045171D+00
MO Center= -2.4D+00, -2.9D-01, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.206248 4 O pz 246 -1.000330 9 C s
92 -0.966716 4 O pz 9 0.953979 1 O pz
72 0.881143 3 C s 217 -0.834874 8 C s
43 0.827851 2 C s 100 -0.815666 4 O pz
5 -0.772716 1 O pz 131 0.748133 5 C px
Vector 327 Occ=0.000000D+00 E= 5.090806D+00
MO Center= 1.9D+00, 8.4D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.932258 5 C py 286 -1.842599 10 C dxy
141 1.716171 5 C dxy 182 1.551285 7 C py
211 1.528184 8 C py 180 -1.475243 7 C s
124 1.461796 5 C py 228 -1.447860 8 C dxy
155 -1.405664 6 C s 153 1.328539 6 C py
Vector 328 Occ=0.000000D+00 E= 5.104959D+00
MO Center= 1.7D+00, 1.0D+00, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.082452 9 C py 259 -1.904942 9 C dyy
217 -1.820820 8 C s 352 1.821211 17 H s
209 1.704545 8 C s 275 1.692642 10 C s
257 1.673884 9 C dxy 362 -1.656610 18 H s
246 1.618839 9 C s 238 -1.556441 9 C s
Vector 329 Occ=0.000000D+00 E= 5.113258D+00
MO Center= -2.6D+00, -1.1D+00, 2.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.674680 2 C pz 9 -1.244927 1 O pz
304 1.070843 12 H s 5 0.973784 1 O pz
13 0.973405 1 O pz 75 -0.971673 3 C pz
314 -0.935446 13 H s 43 -0.840593 2 C s
96 0.827377 4 O pz 302 -0.720415 12 H s
Vector 330 Occ=0.000000D+00 E= 5.143682D+00
MO Center= 1.2D+00, -1.2D-02, -7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.441747 2 C s 130 -2.894263 5 C s
74 2.600897 3 C py 332 2.546480 15 H s
201 -2.476250 7 C dyy 188 2.039930 7 C s
277 1.910266 10 C py 151 1.821087 6 C s
73 1.763680 3 C px 172 1.766477 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.238969D+00
MO Center= 2.0D+00, 4.8D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.093758 8 C dxx 257 4.768250 9 C dxy
201 -4.589764 7 C dyy 342 -4.239154 16 H s
170 -3.788682 6 C dxy 352 3.791995 17 H s
332 3.641551 15 H s 68 -3.527584 3 C s
288 3.383475 10 C dyy 180 -3.061892 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292756D+00
MO Center= 1.3D+00, 6.4D-01, -8.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.663792 7 C px 199 -2.455418 7 C dxy
228 2.462851 8 C dxy 211 -2.407982 8 C py
124 2.390573 5 C py 141 2.230755 5 C dxy
152 2.199922 6 C px 268 -2.140545 10 C px
188 -2.042758 7 C s 246 2.008486 9 C s
Vector 333 Occ=0.000000D+00 E= 5.400248D+00
MO Center= -1.5D+00, 3.1D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.480437 5 C dxy 43 4.162159 2 C s
130 -3.344998 5 C s 74 2.561877 3 C py
69 -2.427898 3 C px 288 2.158107 10 C dyy
83 2.147141 3 C dxy 127 -2.145605 5 C px
267 2.109085 10 C s 73 2.068314 3 C px
Vector 334 Occ=0.000000D+00 E= 5.792682D+00
MO Center= -2.7D+00, -1.3D+00, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.428944 2 C s 70 2.972330 3 C py
43 2.606887 2 C s 127 2.147934 5 C px
82 2.066701 3 C dxx 271 -1.801754 10 C s
69 1.659393 3 C px 74 1.667038 3 C py
68 -1.415284 3 C s 36 1.307952 2 C px
Vector 335 Occ=0.000000D+00 E= 5.982355D+00
MO Center= -3.0D+00, -1.4D+00, 2.8D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.955984 8 C s 292 1.810075 11 H s
72 -1.617423 3 C s 8 -1.574929 1 O py
7 1.167399 1 O px 126 -1.149573 5 C s
160 -1.070586 6 C px 127 1.061947 5 C px
39 1.019168 2 C s 130 -1.005089 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277465D+00
MO Center= -1.9D+00, 4.5D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.700911 3 C dxy 143 2.389379 5 C dyy
65 2.363825 3 C px 155 2.108153 6 C s
66 -1.736950 3 C py 95 -1.724803 4 O py
170 -1.656397 6 C dxy 94 1.643343 4 O px
257 1.582180 9 C dxy 217 1.568930 8 C s
Vector 337 Occ=0.000000D+00 E= 6.808067D+00
MO Center= -2.1D+00, 7.3D-01, 3.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.404494 4 O dxz 109 1.352723 4 O dyz
113 -0.750734 4 O dxz 115 -0.727643 4 O dyz
86 0.464020 3 C dyz 84 0.446114 3 C dxz
57 0.430078 2 C dyz 130 0.375772 5 C s
72 0.342497 3 C s 142 0.331389 5 C dxz
Vector 338 Occ=0.000000D+00 E= 6.931445D+00
MO Center= -2.7D+00, -6.0D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.399287 1 O dyz 39 -1.182008 2 C s
83 -1.115892 3 C dxy 28 -0.854556 1 O dyz
217 0.780704 8 C s 106 -0.765383 4 O dxy
110 0.614391 4 O dzz 141 -0.575198 5 C dxy
127 -0.536909 5 C px 112 0.530639 4 O dxy
Vector 339 Occ=0.000000D+00 E= 6.945218D+00
MO Center= -2.6D+00, -5.1D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.351762 1 O dyz 83 1.190265 3 C dxy
39 1.079324 2 C s 217 -0.988209 8 C s
28 -0.839146 1 O dyz 106 0.735755 4 O dxy
110 -0.663440 4 O dzz 141 0.551597 5 C dxy
112 -0.534409 4 O dxy 116 0.513351 4 O dzz
Vector 340 Occ=0.000000D+00 E= 6.991831D+00
MO Center= -2.6D+00, -3.8D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.302059 1 O dxz 109 -1.054929 4 O dyz
107 1.000419 4 O dxz 26 -0.849670 1 O dxz
115 0.744548 4 O dyz 113 -0.701636 4 O dxz
42 0.513120 2 C pz 57 -0.466778 2 C dyz
84 -0.394119 3 C dxz 86 0.395090 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093092D+00
MO Center= -2.7D+00, -5.8D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.484403 1 O dxz 26 -1.103896 1 O dxz
109 0.976499 4 O dyz 107 -0.931212 4 O dxz
55 -0.851480 2 C dxz 115 -0.756493 4 O dyz
113 0.720826 4 O dxz 86 -0.621709 3 C dyz
84 0.599250 3 C dxz 100 0.429179 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.200490D+00
MO Center= -2.9D+00, -1.2D+00, 2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.709254 1 O s 43 -2.671493 2 C s
130 1.795968 5 C s 19 -1.409125 1 O dxy
12 1.277277 1 O py 74 -1.248464 3 C py
217 1.244498 8 C s 292 -1.194168 11 H s
40 1.151997 2 C px 25 1.123744 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.286513D+00
MO Center= -2.9D+00, -1.1D+00, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.161599 1 O s 97 2.863129 4 O s
39 -2.522429 2 C s 70 -2.391547 3 C py
130 2.388181 5 C s 271 2.244558 10 C s
128 1.944163 5 C py 188 -1.945185 7 C s
68 1.848044 3 C s 72 1.625160 3 C s
Vector 344 Occ=0.000000D+00 E= 7.327289D+00
MO Center= -2.3D+00, 2.8D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.888207 4 O s 271 2.877610 10 C s
85 -2.609020 3 C dyy 10 -2.576166 1 O s
70 -2.133663 3 C py 98 2.089463 4 O px
35 1.917105 2 C s 39 -1.880739 2 C s
128 1.854247 5 C py 126 -1.586091 5 C s
Vector 345 Occ=0.000000D+00 E= 7.358386D+00
MO Center= -2.3D+00, 2.2D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.199988 4 O s 82 -2.705494 3 C dxx
141 2.342268 5 C dxy 126 -2.223218 5 C s
43 -2.133653 2 C s 99 -2.110377 4 O py
74 -1.597202 3 C py 170 1.579268 6 C dxy
130 1.570430 5 C s 83 1.531473 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.495898D+00
MO Center= -3.1D+00, -1.5D+00, 2.9D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.196845 2 C s 246 -2.478599 9 C s
72 2.455203 3 C s 74 2.438021 3 C py
217 -2.314281 8 C s 73 2.201697 3 C px
97 -2.063423 4 O s 276 2.031149 10 C px
292 1.843351 11 H s 131 1.659860 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557378D+00
MO Center= 1.7D+00, 5.7D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.388256 8 C s 180 3.055764 7 C s
238 3.058234 9 C s 151 2.981592 6 C s
267 2.894501 10 C s 122 2.333790 5 C s
213 2.285310 8 C s 126 2.040678 5 C s
130 -1.970543 5 C s 242 1.849589 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689710D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.645486 6 C s 238 -3.656409 9 C s
180 3.404289 7 C s 267 -3.328936 10 C s
242 -2.778654 9 C s 184 2.642703 7 C s
155 2.463902 6 C s 271 -2.352432 10 C s
168 -1.665874 6 C dzz 166 -1.655208 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701706D+00
MO Center= 1.3D+00, 4.4D-01, -8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.518217 5 C s 209 -3.693379 8 C s
126 3.307974 5 C s 213 -3.077069 8 C s
267 2.556956 10 C s 217 -2.203490 8 C s
139 -2.051197 5 C dzz 134 -2.019836 5 C dxx
137 -2.007962 5 C dyy 180 -1.990392 7 C s
Vector 350 Occ=0.000000D+00 E= 8.827880D+00
MO Center= -1.6D+00, -1.5D+00, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.997823 2 C s 35 5.504436 2 C s
43 4.403723 2 C s 217 3.999652 8 C s
47 -3.139061 2 C dxx 52 -3.150804 2 C dzz
50 -3.126742 2 C dyy 53 -3.075730 2 C dxx
58 -3.061664 2 C dzz 56 -2.946967 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.846130D+00
MO Center= -1.0D+00, -8.0D-02, 1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.282446 3 C s 64 5.977843 3 C s
79 -2.959742 3 C dyy 76 -2.938632 3 C dxx
81 -2.940808 3 C dzz 85 -2.544831 3 C dyy
87 -2.445619 3 C dzz 82 -2.417808 3 C dxx
72 -1.972766 3 C s 60 -1.665133 3 C s
Vector 352 Occ=0.000000D+00 E= 8.939979D+00
MO Center= 1.6D+00, 4.4D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.354220 9 C s 155 5.600636 6 C s
246 -5.317099 9 C s 271 -3.884955 10 C s
184 -3.209223 7 C s 238 3.193543 9 C s
217 3.154838 8 C s 151 3.005904 6 C s
275 -2.920653 10 C s 213 -2.843984 8 C s
Vector 353 Occ=0.000000D+00 E= 8.945853D+00
MO Center= 1.4D+00, 5.5D-01, -9.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.810553 8 C s 130 7.009422 5 C s
188 -6.202556 7 C s 213 -5.564992 8 C s
126 -5.371699 5 C s 184 5.257881 7 C s
159 -4.424148 6 C s 271 4.329258 10 C s
68 4.032262 3 C s 275 -3.701583 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054654D+00
MO Center= 1.3D+00, 5.0D-01, -8.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.182733 5 C s 155 -6.892005 6 C s
271 -6.490597 10 C s 184 6.271519 7 C s
242 6.038604 9 C s 213 -5.655432 8 C s
68 -2.468318 3 C s 217 2.459816 8 C s
151 -2.408616 6 C s 267 -2.310134 10 C s
Vector 355 Occ=0.000000D+00 E= 1.779364D+01
MO Center= -3.0D+00, -1.2D+00, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.952070 1 O s 10 5.931904 1 O s
43 3.756071 2 C s 97 -3.317750 4 O s
14 -3.156455 1 O s 93 -3.170202 4 O s
18 -3.006961 1 O dxx 21 -2.998266 1 O dyy
23 -3.009164 1 O dzz 130 -2.634340 5 C s
Vector 356 Occ=0.000000D+00 E= 1.783985D+01
MO Center= -2.3D+00, 3.1D-01, 3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.989047 4 O s 93 6.805450 4 O s
43 3.904417 2 C s 6 3.317987 1 O s
105 -3.013289 4 O dxx 108 -3.010882 4 O dyy
110 -3.003998 4 O dzz 116 -2.615023 4 O dzz
10 2.550312 1 O s 111 -2.557976 4 O dxx
Vector 357 Occ=0.000000D+00 E= 3.455396D+01
MO Center= 1.6D+00, 5.5D-01, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.833747 9 C s 180 2.779266 7 C s
209 2.746112 8 C s 184 2.732036 7 C s
238 2.740984 9 C s 151 2.672123 6 C s
39 2.525121 2 C s 267 2.376218 10 C s
72 -2.241054 3 C s 155 2.248601 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561138D+01
MO Center= 8.4D-02, -3.3D-01, 4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.573759 2 C s 217 6.553785 8 C s
213 -5.271803 8 C s 68 4.816655 3 C s
43 4.320063 2 C s 159 -4.293456 6 C s
35 3.614794 2 C s 209 -3.400906 8 C s
131 3.368470 5 C px 64 3.003610 3 C s
Vector 359 Occ=0.000000D+00 E= 3.572840D+01
MO Center= -8.0D-02, -2.5D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.936841 2 C s 68 -4.608060 3 C s
155 -4.146594 6 C s 267 2.811615 10 C s
31 -2.673300 2 C s 35 2.654171 2 C s
43 2.626601 2 C s 151 -2.474034 6 C s
53 -2.125611 2 C dxx 58 -2.084982 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581384D+01
MO Center= 2.1D+00, 4.5D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.974497 9 C s 184 -5.857074 7 C s
246 -4.178949 9 C s 238 3.932141 9 C s
155 3.600582 6 C s 180 -3.413374 7 C s
234 -3.334546 9 C s 176 2.824064 7 C s
256 -2.720043 9 C dxx 248 -2.560328 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593352D+01
MO Center= 7.4D-01, -1.0D-01, -3.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.404499 8 C s 188 -6.020628 7 C s
271 5.955026 10 C s 43 -5.752406 2 C s
130 5.604479 5 C s 39 -4.979346 2 C s
184 4.355330 7 C s 213 -3.828687 8 C s
267 3.339725 10 C s 74 -2.926094 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601784D+01
MO Center= 2.7D-01, 4.8D-01, 2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.775788 8 C s 130 6.666264 5 C s
213 -4.780234 8 C s 246 -4.692418 9 C s
126 -4.467168 5 C s 275 -4.119766 10 C s
159 -4.096047 6 C s 64 -3.828757 3 C s
72 3.682138 3 C s 242 3.648319 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621403D+01
MO Center= 4.1D-01, 2.1D-01, 7.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.901277 5 C s 217 -5.117116 8 C s
68 -4.305571 3 C s 122 4.085131 5 C s
118 -3.036867 5 C s 143 -2.726510 5 C dyy
267 2.709340 10 C s 151 2.636042 6 C s
130 -2.622569 5 C s 85 2.110491 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664119D+01
MO Center= 1.1D+00, 3.8D-01, -6.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.261704 5 C s 155 -5.091414 6 C s
271 -4.695322 10 C s 68 -4.007963 3 C s
184 3.834429 7 C s 242 3.738143 9 C s
267 -3.628247 10 C s 180 3.466837 7 C s
151 -3.215407 6 C s 238 3.228785 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747135D+01
MO Center= -3.0D+00, -1.4D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.085866 1 O s 6 4.936379 1 O s
43 4.366206 2 C s 2 -4.058485 1 O s
14 -3.566813 1 O s 130 -3.040528 5 C s
97 -2.935182 4 O s 1 2.527215 1 O s
24 -2.375473 1 O dxx 27 -2.340692 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.759794D+01
MO Center= -2.3D+00, 4.2D-01, 3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.334887 4 O s 93 4.779552 4 O s
43 4.148540 2 C s 89 -4.069885 4 O s
88 2.529449 4 O s 116 -2.478894 4 O dzz
111 -2.440436 4 O dxx 114 -2.426035 4 O dyy
105 -2.223421 4 O dxx 108 -2.224379 4 O dyy
center of mass
--------------
x = -0.07900264 y = 0.00002683 z = 0.08837910
moments of inertia (a.u.)
------------------
748.790380707579 -583.974028253700 200.538262291627
-583.974028253700 2051.665616509424 48.528058684496
200.538262291627 48.528058684496 2748.273456193442
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.632999 1.676052 1.676052 -1.719105
1 0 1 0 0.034533 0.846223 0.846223 -1.657912
1 0 0 1 -0.157042 -3.063287 -3.063287 5.969531
2 2 0 0 -46.715408 -571.557355 -571.557355 1096.399302
2 1 1 0 -1.873291 -158.265391 -158.265391 314.657491
2 1 0 1 0.248405 54.436053 54.436053 -108.623701
2 0 2 0 -42.209910 -227.685885 -227.685885 413.161860
2 0 1 1 -0.003665 13.263756 13.263756 -26.531176
2 0 0 2 -45.376038 -31.278486 -31.278486 17.180933
Line search:
step= 1.00 grad=-2.3D-04 hess= 6.2D-05 energy= -460.264314 mode=downhill
new step= 1.82 predicted energy= -460.264356
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 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.13328554 -1.66933775 0.30115028
2 C 6.0000 -1.73159336 -1.58744872 0.23331970
3 C 6.0000 -1.26595057 -0.13536609 0.19474363
4 O 8.0000 -2.10939786 0.73860172 0.28884145
5 C 6.0000 0.18093725 0.17900458 0.03291477
6 C 6.0000 0.57460836 1.52118398 0.00205977
7 C 6.0000 1.91187355 1.85653464 -0.14086837
8 C 6.0000 2.87311162 0.85541508 -0.25222360
9 C 6.0000 2.49322710 -0.48187669 -0.22150855
10 C 6.0000 1.15379693 -0.82028066 -0.07990962
11 H 1.0000 -3.46331510 -0.75551229 0.29838579
12 H 1.0000 -1.37042411 -2.09878666 -0.66525132
13 H 1.0000 -1.29250972 -2.08277147 1.10485387
14 H 1.0000 -0.18587374 2.28238811 0.09333599
15 H 1.0000 2.20482168 2.89687783 -0.16547259
16 H 1.0000 3.91635187 1.11658242 -0.36531682
17 H 1.0000 3.23782326 -1.26091271 -0.30623148
18 H 1.0000 0.87139587 -1.86259531 -0.06041041
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.0383133739
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.6688772511 -1.6773616235 6.1699426346
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.59937E-07
Largest S eigenvalue : 5.75386E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.60D-07 2.03D-06 2.85D-06 5.75D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 4438.2
Time prior to 1st pass: 4438.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2640817381 -9.44D+02 3.19D-04 1.48D-03 4471.8
d= 0,ls=0.0,diis 2 -460.2643512311 -2.69D-04 2.47D-05 2.44D-05 4505.4
d= 0,ls=0.0,diis 3 -460.2643524236 -1.19D-06 1.03D-05 3.10D-05 4538.7
d= 0,ls=0.0,diis 4 -460.2643552787 -2.86D-06 2.36D-06 1.38D-06 4572.0
d= 0,ls=0.0,diis 5 -460.2643553902 -1.12D-07 8.66D-07 3.09D-07 4604.8
Total DFT energy = -460.264355390232
One electron energy = -1583.508232587662
Coulomb energy = 702.845783922037
Exchange-Corr. energy = -63.640220098541
Nuclear repulsion energy = 484.038313373934
Numeric. integr. density = 71.999942191482
Total iterative time = 166.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913952D+01
MO Center= -2.1D+00, 7.4D-01, 2.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552678 4 O s 89 0.463310 4 O s
97 0.043796 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912860D+01
MO Center= -3.1D+00, -1.7D+00, 3.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552711 1 O s 2 0.463295 1 O s
10 0.035610 1 O s 43 0.030625 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028221D+01
MO Center= -1.3D+00, -1.4D-01, 1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565240 3 C s 60 0.452945 3 C s
68 0.060711 3 C s 64 0.034241 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023710D+01
MO Center= -1.7D+00, -1.6D+00, 2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452916 2 C s
39 0.077604 2 C s 43 0.052208 2 C s
35 0.030189 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020902D+01
MO Center= 2.1D-01, 1.5D-01, 3.0D-02, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.557438 5 C s 118 0.446336 5 C s
262 0.091586 10 C s 263 0.073373 10 C s
126 0.051568 5 C s 130 -0.042552 5 C s
217 -0.037269 8 C s 122 0.036230 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020729D+01
MO Center= 1.1D+00, -7.9D-01, -7.7D-02, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.557021 10 C s 263 0.446131 10 C s
117 -0.091629 5 C s 118 -0.073360 5 C s
267 0.040144 10 C s 271 0.039590 10 C s
217 0.029383 8 C s 188 -0.028040 7 C s
233 0.027565 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020443D+01
MO Center= 2.9D+00, 8.5D-01, -2.5D-01, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561849 8 C s 205 0.450156 8 C s
213 0.052453 8 C s 233 0.051316 9 C s
217 -0.050212 8 C s 234 0.041214 9 C s
209 0.037608 8 C s 130 -0.036411 5 C s
175 0.032569 7 C s 176 0.026193 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020121D+01
MO Center= 2.5D+00, -4.7D-01, -2.2D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561949 9 C s 234 0.450204 9 C s
204 -0.050908 8 C s 242 0.050950 9 C s
205 -0.040702 8 C s 238 0.037110 9 C s
217 0.034324 8 C s 262 -0.027554 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020033D+01
MO Center= 7.1D-01, 1.6D+00, -1.2D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.536098 6 C s 147 0.429459 6 C s
175 0.176974 7 C s 176 0.141893 7 C s
155 0.040853 6 C s 151 0.038223 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019932D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.535606 7 C s 176 0.429070 7 C s
146 -0.177649 6 C s 147 -0.142185 6 C s
184 0.049699 7 C s 180 0.035968 7 C s
217 0.035779 8 C s 188 -0.033552 7 C s
204 -0.031184 8 C s
Vector 11 Occ=2.000000D+00 E=-1.074638D+00
MO Center= -2.0D+00, 1.7D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.433579 4 O s 97 0.309492 4 O s
64 0.206631 3 C s 6 0.173942 1 O s
89 -0.149599 4 O s 10 0.106195 1 O s
88 -0.097123 4 O s 35 0.096183 2 C s
68 0.093296 3 C s 60 -0.091632 3 C s
Vector 12 Occ=2.000000D+00 E=-1.022450D+00
MO Center= -2.8D+00, -1.2D+00, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.478543 1 O s 10 0.317280 1 O s
93 -0.198349 4 O s 2 -0.161358 1 O s
97 -0.145479 4 O s 35 0.129632 2 C s
1 -0.104611 1 O s 291 0.081197 11 H s
36 -0.067864 2 C px 89 0.067845 4 O s
Vector 13 Occ=2.000000D+00 E=-8.862572D-01
MO Center= 1.4D+00, 4.4D-01, -9.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220213 5 C s 267 0.219961 10 C s
151 0.205553 6 C s 209 0.201096 8 C s
238 0.198685 9 C s 180 0.192606 7 C s
126 0.084488 5 C s 118 -0.083570 5 C s
263 -0.079962 10 C s 147 -0.074915 6 C s
Vector 14 Occ=2.000000D+00 E=-7.933700D-01
MO Center= 9.0D-01, 2.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.261717 5 C s 209 -0.251417 8 C s
180 -0.185438 7 C s 64 0.163269 3 C s
267 0.135792 10 C s 238 -0.124149 9 C s
35 0.113794 2 C s 93 -0.112516 4 O s
97 -0.106039 4 O s 118 -0.098001 5 C s
Vector 15 Occ=2.000000D+00 E=-7.748702D-01
MO Center= 1.5D+00, 5.0D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278448 6 C s 238 -0.271593 9 C s
267 -0.224915 10 C s 180 0.219584 7 C s
242 -0.103609 9 C s 147 -0.102948 6 C s
234 0.101180 9 C s 155 0.096135 6 C s
263 0.083074 10 C s 176 -0.081724 7 C s
Vector 16 Occ=2.000000D+00 E=-7.286101D-01
MO Center= -8.5D-01, -7.8D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.344296 2 C s 64 0.178195 3 C s
6 -0.156081 1 O s 209 0.150803 8 C s
31 -0.120122 2 C s 267 -0.116784 10 C s
130 0.109722 5 C s 10 -0.106708 1 O s
66 -0.101242 3 C py 43 -0.097740 2 C s
Vector 17 Occ=2.000000D+00 E=-6.488993D-01
MO Center= 7.6D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226677 8 C s 122 0.184108 5 C s
267 -0.172952 10 C s 35 -0.151191 2 C s
64 0.150242 3 C s 180 -0.138864 7 C s
43 0.116369 2 C s 65 0.102999 3 C px
130 -0.102577 5 C s 151 -0.092381 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304416D-01
MO Center= 1.3D+00, 3.8D-01, -8.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225831 9 C s 151 0.220951 6 C s
180 -0.181583 7 C s 267 -0.179471 10 C s
124 0.133295 5 C py 211 -0.127133 8 C py
120 0.094421 5 C py 35 0.092585 2 C s
207 -0.091163 8 C py 268 0.091202 10 C px
Vector 19 Occ=2.000000D+00 E=-5.785341D-01
MO Center= -2.5D-02, -1.4D-01, 4.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234342 3 C s 93 -0.137520 4 O s
217 0.136292 8 C s 123 -0.126012 5 C px
97 -0.123896 4 O s 122 -0.107779 5 C s
37 0.105128 2 C py 238 0.104247 9 C s
153 0.102918 6 C py 7 -0.101065 1 O px
Vector 20 Occ=2.000000D+00 E=-5.493023D-01
MO Center= -1.7D-01, -1.5D-01, 5.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.210985 2 C s 37 -0.135239 2 C py
74 0.133261 3 C py 8 -0.120811 1 O py
73 0.112148 3 C px 66 0.108516 3 C py
130 -0.103417 5 C s 65 0.097676 3 C px
269 -0.097836 10 C py 362 0.096630 18 H s
Vector 21 Occ=2.000000D+00 E=-5.139622D-01
MO Center= -4.6D-02, 1.4D-01, 4.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.143301 4 O px 97 -0.137310 4 O s
64 0.133385 3 C s 210 -0.127254 8 C px
151 -0.120809 6 C s 180 0.114158 7 C s
66 0.109974 3 C py 93 -0.110320 4 O s
8 -0.108302 1 O py 98 0.108326 4 O px
Vector 22 Occ=2.000000D+00 E=-4.859616D-01
MO Center= -1.5D+00, -1.1D+00, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.233664 2 C pz 34 0.164602 2 C pz
302 -0.160243 12 H s 67 0.140522 3 C pz
312 0.131270 13 H s 42 0.127875 2 C pz
9 0.121829 1 O pz 301 -0.113352 12 H s
96 0.105869 4 O pz 13 0.100069 1 O pz
Vector 23 Occ=2.000000D+00 E=-4.843918D-01
MO Center= -2.5D-01, 1.5D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.204795 2 C s 97 0.157857 4 O s
130 -0.157931 5 C s 95 0.147760 4 O py
65 0.143629 3 C px 93 0.136003 4 O s
74 0.115797 3 C py 72 -0.106090 3 C s
91 0.104870 4 O py 99 0.102642 4 O py
Vector 24 Occ=2.000000D+00 E=-4.751687D-01
MO Center= 2.2D-01, -1.8D-01, 1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163083 5 C s 7 0.147148 1 O px
72 0.143015 3 C s 268 -0.135262 10 C px
36 -0.129057 2 C px 124 -0.124859 5 C py
43 -0.120779 2 C s 182 0.113431 7 C py
239 0.111955 9 C px 11 0.107397 1 O px
Vector 25 Occ=2.000000D+00 E=-4.649465D-01
MO Center= 1.1D+00, 4.4D-01, -7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157776 9 C py 153 0.145245 6 C py
122 -0.140907 5 C s 236 0.111362 9 C py
181 -0.109990 7 C px 211 -0.110396 8 C py
94 0.104656 4 O px 209 0.103614 8 C s
149 0.101604 6 C py 182 -0.099339 7 C py
Vector 26 Occ=2.000000D+00 E=-4.488080D-01
MO Center= 1.4D+00, 4.9D-01, -9.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156797 9 C px 152 0.150627 6 C px
322 -0.132230 14 H s 352 0.130055 17 H s
182 -0.128646 7 C py 269 -0.128944 10 C py
153 -0.123915 6 C py 240 -0.111102 9 C py
235 0.109824 9 C px 148 0.105158 6 C px
Vector 27 Occ=2.000000D+00 E=-4.323058D-01
MO Center= -1.2D+00, -3.0D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174001 1 O px 94 -0.165890 4 O px
95 0.142627 4 O py 97 0.143088 4 O s
130 0.139151 5 C s 11 0.134263 1 O px
36 -0.130483 2 C px 66 -0.125545 3 C py
37 0.120755 2 C py 43 -0.119100 2 C s
Vector 28 Occ=2.000000D+00 E=-4.108470D-01
MO Center= -3.6D-01, 1.8D-03, 9.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.183963 4 O pz 100 0.156471 4 O pz
125 0.152880 5 C pz 67 0.141845 3 C pz
92 0.125406 4 O pz 38 -0.118293 2 C pz
154 0.113882 6 C pz 270 0.110650 10 C pz
9 -0.098240 1 O pz 121 0.097284 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.875638D-01
MO Center= 1.4D+00, 4.2D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158009 8 C px 152 0.139410 6 C px
181 -0.138176 7 C px 342 0.136078 16 H s
239 -0.134952 9 C px 268 0.132672 10 C px
341 0.117682 16 H s 206 0.110969 8 C px
214 0.100743 8 C px 148 0.099767 6 C px
Vector 30 Occ=2.000000D+00 E=-3.807926D-01
MO Center= 8.7D-02, 3.9D-01, 4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.246561 4 O pz 100 0.210323 4 O pz
92 0.167981 4 O pz 67 0.138937 3 C pz
212 -0.136627 8 C pz 241 -0.134417 9 C pz
183 -0.124542 7 C pz 270 -0.108127 10 C pz
63 0.094402 3 C pz 154 -0.092421 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.715451D-01
MO Center= 9.0D-01, 3.8D-01, -5.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.137633 8 C py 124 0.130130 5 C py
322 -0.124615 14 H s 153 -0.121127 6 C py
182 0.121160 7 C py 240 0.116325 9 C py
269 -0.113022 10 C py 43 -0.109965 2 C s
8 0.108351 1 O py 352 -0.107870 17 H s
Vector 32 Occ=2.000000D+00 E=-3.559931D-01
MO Center= -1.9D+00, -9.0D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.271692 1 O py 12 0.218124 1 O py
4 0.189751 1 O py 10 -0.184261 1 O s
6 -0.137988 1 O s 94 0.134780 4 O px
7 0.133760 1 O px 66 0.131723 3 C py
11 0.122469 1 O px 98 0.117584 4 O px
Vector 33 Occ=2.000000D+00 E=-2.922432D-01
MO Center= -1.1D+00, -6.9D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.300235 1 O pz 13 0.277850 1 O pz
5 0.206649 1 O pz 212 0.127870 8 C pz
125 -0.122997 5 C pz 183 0.123048 7 C pz
303 0.118576 12 H s 96 0.110643 4 O pz
270 -0.109128 10 C pz 313 -0.103567 13 H s
Vector 34 Occ=2.000000D+00 E=-2.840436D-01
MO Center= -1.7D+00, 2.5D-01, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.264731 4 O py 99 0.257626 4 O py
94 0.249638 4 O px 98 0.243334 4 O px
91 0.185493 4 O py 90 0.173385 4 O px
37 0.160677 2 C py 130 -0.143515 5 C s
123 0.130630 5 C px 217 -0.124760 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810201D-01
MO Center= 1.4D+00, 4.6D-01, -9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.218279 6 C pz 241 -0.217713 9 C pz
245 -0.180763 9 C pz 158 0.177562 6 C pz
183 0.168432 7 C pz 270 -0.167068 10 C pz
150 0.143424 6 C pz 237 -0.143332 9 C pz
187 0.139961 7 C pz 274 -0.138641 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.775428D-01
MO Center= -3.2D-01, -3.7D-01, 6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254767 1 O pz 13 0.238536 1 O pz
125 0.183398 5 C pz 5 0.175547 1 O pz
212 -0.173830 8 C pz 129 0.147913 5 C pz
216 -0.144513 8 C pz 121 0.118587 5 C pz
208 -0.114268 8 C pz 270 0.109742 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.251465D-02
MO Center= 9.8D-02, 2.8D-01, 4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.298192 3 C pz 133 0.299050 5 C pz
67 0.235686 3 C pz 216 0.234702 8 C pz
100 -0.224359 4 O pz 162 -0.215496 6 C pz
96 -0.202115 4 O pz 220 0.189915 8 C pz
278 -0.189995 10 C pz 212 0.178536 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.654447D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.481257 10 C pz 249 0.450757 9 C pz
191 -0.398870 7 C pz 162 0.355135 6 C pz
274 -0.314715 10 C pz 245 0.310823 9 C pz
187 -0.303781 7 C pz 158 0.301891 6 C pz
154 0.206231 6 C pz 183 -0.206805 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.623419D-02
MO Center= 2.3D+00, -5.8D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.948329 2 C s 131 4.562210 5 C px
217 3.949519 8 C s 130 3.080803 5 C s
159 -2.349542 6 C s 246 -2.169178 9 C s
72 2.005764 3 C s 354 -1.980591 17 H s
74 1.451820 3 C py 247 1.354309 9 C px
Vector 40 Occ=0.000000D+00 E=-6.077191D-04
MO Center= 1.7D+00, 1.3D-01, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.115536 2 C s 188 -2.366816 7 C s
344 2.300769 16 H s 334 1.921275 15 H s
218 -1.906443 8 C px 364 -1.719518 18 H s
277 -1.641786 10 C py 159 -1.439151 6 C s
131 1.278161 5 C px 247 1.219907 9 C px
Vector 41 Occ=0.000000D+00 E= 5.695846D-03
MO Center= 8.3D-01, 6.2D-01, -4.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.195214 9 C s 217 3.036119 8 C s
334 -2.456903 15 H s 354 2.337706 17 H s
324 -2.251362 14 H s 130 2.130771 5 C s
275 -2.104526 10 C s 190 1.979970 7 C py
160 -1.841446 6 C px 219 -1.815116 8 C py
Vector 42 Occ=0.000000D+00 E= 1.159703D-02
MO Center= 4.8D-01, 1.0D-01, 2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.018572 12 H s 314 -0.986431 13 H s
220 -0.793161 8 C pz 191 0.567798 7 C pz
46 0.482878 2 C pz 217 -0.481025 8 C s
249 0.450053 9 C pz 71 0.400395 3 C pz
130 -0.383700 5 C s 344 -0.340573 16 H s
Vector 43 Occ=0.000000D+00 E= 2.044608D-02
MO Center= -1.4D-01, -9.5D-02, -3.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.915417 18 H s 130 -3.484143 5 C s
277 3.191357 10 C py 72 -2.975443 3 C s
334 2.981766 15 H s 344 -2.948728 16 H s
246 2.890237 9 C s 131 -2.499444 5 C px
218 2.360567 8 C px 190 -2.226588 7 C py
Vector 44 Occ=0.000000D+00 E= 2.530655D-02
MO Center= -3.1D-03, -1.5D+00, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.737914 13 H s 304 -3.310916 12 H s
46 -2.343619 2 C pz 75 1.507216 3 C pz
43 -1.400231 2 C s 344 1.116315 16 H s
218 -1.079037 8 C px 130 1.070728 5 C s
133 -1.012596 5 C pz 217 0.807038 8 C s
Vector 45 Occ=0.000000D+00 E= 2.731857D-02
MO Center= 1.5D+00, 2.9D-01, -2.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.035866 5 C s 354 -4.705939 17 H s
324 -4.210711 14 H s 248 -4.055187 9 C py
344 4.030924 16 H s 161 3.808788 6 C py
218 -3.821618 8 C px 246 -3.496208 9 C s
217 3.476248 8 C s 43 -2.998511 2 C s
Vector 46 Occ=0.000000D+00 E= 3.954514D-02
MO Center= -1.7D-01, -1.3D-01, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.921604 9 C s 130 -8.863102 5 C s
72 -8.294883 3 C s 131 -8.047942 5 C px
161 -5.823571 6 C py 159 4.200115 6 C s
275 3.901812 10 C s 43 -3.871034 2 C s
188 3.815180 7 C s 73 -3.307712 3 C px
Vector 47 Occ=0.000000D+00 E= 5.194464D-02
MO Center= 9.9D-01, 1.4D+00, -1.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.158487 5 C s 217 12.082676 8 C s
188 -8.415363 7 C s 190 6.864843 7 C py
159 -6.378548 6 C s 334 -6.246965 15 H s
43 -5.201409 2 C s 275 -5.026776 10 C s
218 -4.975369 8 C px 324 4.957599 14 H s
Vector 48 Occ=0.000000D+00 E= 5.910209D-02
MO Center= 1.5D+00, 4.9D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.812713 13 H s 43 -1.408968 2 C s
133 1.410160 5 C pz 304 -1.197088 12 H s
75 -1.089435 3 C pz 220 -0.864919 8 C pz
364 -0.852985 18 H s 354 0.754570 17 H s
130 0.671487 5 C s 162 -0.622978 6 C pz
Vector 49 Occ=0.000000D+00 E= 6.180994D-02
MO Center= 1.6D-02, -1.2D+00, -1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.520145 2 C s 364 7.077900 18 H s
130 -5.616497 5 C s 354 -5.131654 17 H s
188 4.968167 7 C s 277 4.658441 10 C py
248 -4.223746 9 C py 72 -3.665370 3 C s
275 -3.401661 10 C s 304 -2.810208 12 H s
Vector 50 Occ=0.000000D+00 E= 7.382775D-02
MO Center= -2.5D-01, -1.0D+00, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.219938 2 C s 131 16.734628 5 C px
246 -9.488967 9 C s 159 -8.806818 6 C s
74 8.318994 3 C py 45 6.323643 2 C py
73 6.170838 3 C px 188 -5.671022 7 C s
72 5.489189 3 C s 130 4.880623 5 C s
Vector 51 Occ=0.000000D+00 E= 7.753939D-02
MO Center= 9.9D-01, 3.7D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.641359 2 C s 131 2.100007 5 C px
246 -1.379318 9 C s 162 -1.371632 6 C pz
249 1.334595 9 C pz 72 1.165965 3 C s
75 -1.163902 3 C pz 133 1.103275 5 C pz
73 1.004129 3 C px 217 -0.977423 8 C s
Vector 52 Occ=0.000000D+00 E= 9.626554D-02
MO Center= 1.4D+00, -5.3D-01, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.696202 2 C s 131 15.336350 5 C px
217 12.728876 8 C s 130 11.302620 5 C s
159 -10.540979 6 C s 246 -8.749729 9 C s
73 7.742421 3 C px 72 7.405490 3 C s
188 -7.280183 7 C s 277 -6.003346 10 C py
Vector 53 Occ=0.000000D+00 E= 9.893907D-02
MO Center= -9.1D-01, -4.4D-01, 4.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.566813 8 C s 130 9.575038 5 C s
248 -8.178492 9 C py 275 -7.837628 10 C s
131 5.663819 5 C px 246 -5.043156 9 C s
354 -4.568708 17 H s 276 -4.528078 10 C px
160 -4.315283 6 C px 159 -3.932855 6 C s
Vector 54 Occ=0.000000D+00 E= 9.974463D-02
MO Center= 5.8D-01, -3.6D-02, 6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 2.349710 13 H s 133 2.155441 5 C pz
278 -1.966561 10 C pz 191 1.923284 7 C pz
75 -1.805021 3 C pz 162 -1.755857 6 C pz
217 -1.752903 8 C s 130 -1.469698 5 C s
304 -1.464510 12 H s 248 1.182815 9 C py
Vector 55 Occ=0.000000D+00 E= 1.034736D-01
MO Center= 9.1D-01, 7.9D-02, -4.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.955254 8 C s 159 -14.690773 6 C s
275 -12.249325 10 C s 218 -8.942026 8 C px
130 8.816326 5 C s 188 -8.789653 7 C s
131 7.751165 5 C px 344 7.369169 16 H s
43 6.913383 2 C s 246 -5.863855 9 C s
Vector 56 Occ=0.000000D+00 E= 1.084344D-01
MO Center= 2.5D+00, 1.2D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.143627 3 C s 188 -6.744734 7 C s
218 -6.466736 8 C px 334 6.449152 15 H s
277 -5.989662 10 C py 130 5.883880 5 C s
344 5.654780 16 H s 43 5.520653 2 C s
190 -5.498340 7 C py 246 -4.759253 9 C s
Vector 57 Occ=0.000000D+00 E= 1.136711D-01
MO Center= 8.7D-01, 1.3D-01, -3.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.849563 5 C s 72 6.650815 3 C s
246 -6.659513 9 C s 190 4.682130 7 C py
354 4.684150 17 H s 132 4.290993 5 C py
188 -4.142889 7 C s 334 -4.073187 15 H s
131 3.583927 5 C px 248 3.597500 9 C py
Vector 58 Occ=0.000000D+00 E= 1.149573D-01
MO Center= 1.9D+00, 2.1D-01, -6.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.176893 5 C s 190 8.172320 7 C py
188 -8.076540 7 C s 217 7.528003 8 C s
354 6.870427 17 H s 132 6.469798 5 C py
72 6.413996 3 C s 277 -6.430633 10 C py
334 -6.306732 15 H s 218 -5.987957 8 C px
Vector 59 Occ=0.000000D+00 E= 1.187192D-01
MO Center= 1.1D+00, -1.3D-01, -9.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.226208 7 C s 246 -14.159919 9 C s
219 -11.580562 8 C py 364 9.740713 18 H s
277 8.469623 10 C py 275 -7.189113 10 C s
248 -6.761944 9 C py 324 -6.652095 14 H s
159 5.814231 6 C s 161 4.779901 6 C py
Vector 60 Occ=0.000000D+00 E= 1.262348D-01
MO Center= 1.6D+00, 2.1D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.825642 9 C pz 246 -3.784401 9 C s
220 3.494334 8 C pz 278 2.580197 10 C pz
191 -2.499186 7 C pz 217 -2.198903 8 C s
72 2.161180 3 C s 190 -2.097205 7 C py
161 1.759558 6 C py 248 -1.500140 9 C py
Vector 61 Occ=0.000000D+00 E= 1.283452D-01
MO Center= 1.0D+00, 3.1D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.283224 8 C s 188 -13.363503 7 C s
130 12.239165 5 C s 218 -9.511815 8 C px
159 -9.082434 6 C s 43 -7.917762 2 C s
190 7.404262 7 C py 246 5.909126 9 C s
73 -5.537840 3 C px 276 -5.283388 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302921D-01
MO Center= 4.8D-01, -1.0D+00, 3.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.768719 5 C s 217 19.877506 8 C s
43 -17.969612 2 C s 246 -14.722026 9 C s
248 -11.427861 9 C py 275 -10.845996 10 C s
218 -9.907374 8 C px 72 9.253631 3 C s
219 -7.973278 8 C py 131 7.423941 5 C px
Vector 63 Occ=0.000000D+00 E= 1.390299D-01
MO Center= 4.0D-02, -5.0D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.095338 8 C s 314 5.469865 13 H s
304 -4.972482 12 H s 46 -4.511848 2 C pz
133 -4.267447 5 C pz 161 -3.505438 6 C py
190 3.469295 7 C py 275 -3.484708 10 C s
72 -3.257496 3 C s 246 3.167726 9 C s
Vector 64 Occ=0.000000D+00 E= 1.408381D-01
MO Center= 7.1D-02, 5.7D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.963732 8 C s 275 -13.605903 10 C s
159 -12.375227 6 C s 190 9.542171 7 C py
161 -8.524957 6 C py 72 -7.964429 3 C s
189 -7.799629 7 C px 276 -7.243711 10 C px
73 -6.342740 3 C px 324 5.545803 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486708D-01
MO Center= 3.3D-01, 1.4D+00, 4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.527117 2 C s 246 -22.020089 9 C s
74 16.478276 3 C py 131 15.766240 5 C px
73 14.735971 3 C px 188 13.828809 7 C s
161 13.711564 6 C py 190 -12.464479 7 C py
217 -12.169724 8 C s 324 -9.990384 14 H s
Vector 66 Occ=0.000000D+00 E= 1.567455D-01
MO Center= 2.0D-01, -8.3D-03, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.045531 5 C pz 278 -4.473321 10 C pz
75 -3.143099 3 C pz 217 -3.074150 8 C s
314 2.952833 13 H s 304 -2.492885 12 H s
191 -1.802970 7 C pz 275 1.738957 10 C s
188 -1.519703 7 C s 249 1.344033 9 C pz
Vector 67 Occ=0.000000D+00 E= 1.587573D-01
MO Center= -3.8D-01, -4.8D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.322858 2 C pz 314 -5.650797 13 H s
304 5.519883 12 H s 75 -3.941319 3 C pz
43 3.563598 2 C s 246 -2.990425 9 C s
162 2.877316 6 C pz 159 -2.137078 6 C s
131 2.109132 5 C px 275 -2.050966 10 C s
Vector 68 Occ=0.000000D+00 E= 1.621655D-01
MO Center= -6.9D-01, -9.9D-01, 9.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.039412 2 C s 246 -15.057621 9 C s
131 12.960094 5 C px 73 8.777034 3 C px
74 7.400339 3 C py 276 6.520660 10 C px
248 -5.809060 9 C py 354 -5.766928 17 H s
189 5.642853 7 C px 72 5.499433 3 C s
Vector 69 Occ=0.000000D+00 E= 1.658476D-01
MO Center= 1.0D+00, 8.4D-01, -7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.167054 7 C s 246 -15.231098 9 C s
217 -13.131571 8 C s 43 12.343733 2 C s
219 -12.354814 8 C py 189 9.568344 7 C px
73 6.968294 3 C px 130 -6.910637 5 C s
74 5.924638 3 C py 334 -5.565405 15 H s
Vector 70 Occ=0.000000D+00 E= 1.709870D-01
MO Center= 5.3D-01, -5.3D-02, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.691357 9 C s 133 4.664504 5 C pz
188 -4.616238 7 C s 43 -4.278605 2 C s
217 -4.098583 8 C s 191 3.962968 7 C pz
219 3.970163 8 C py 162 -3.835942 6 C pz
275 3.702267 10 C s 220 -3.623659 8 C pz
Vector 71 Occ=0.000000D+00 E= 1.735607D-01
MO Center= 4.0D-01, 2.3D-01, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.865621 8 C s 246 -21.762382 9 C s
43 18.379533 2 C s 275 -15.775461 10 C s
188 14.024167 7 C s 74 12.237895 3 C py
247 -11.334862 9 C px 159 -10.140060 6 C s
219 -9.749752 8 C py 248 -8.873355 9 C py
Vector 72 Occ=0.000000D+00 E= 1.783132D-01
MO Center= 3.6D-01, -1.4D+00, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.329387 8 C s 275 -17.266585 10 C s
364 13.812993 18 H s 159 -13.089771 6 C s
248 -11.761314 9 C py 218 -10.127148 8 C px
276 -9.287344 10 C px 130 9.173456 5 C s
277 9.181354 10 C py 354 -7.688385 17 H s
Vector 73 Occ=0.000000D+00 E= 1.867282D-01
MO Center= -3.6D-01, 2.2D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.029695 7 C s 130 -42.671997 5 C s
72 -32.368160 3 C s 43 18.437109 2 C s
132 -16.150902 5 C py 276 -15.212756 10 C px
248 -13.652855 9 C py 277 11.336108 10 C py
131 -10.387239 5 C px 160 -10.390522 6 C px
Vector 74 Occ=0.000000D+00 E= 1.998410D-01
MO Center= 2.5D-01, 2.3D-01, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 43.178974 9 C s 188 -28.353785 7 C s
219 26.807001 8 C py 275 25.425529 10 C s
217 -21.738461 8 C s 248 19.437687 9 C py
189 -12.892091 7 C px 247 11.477156 9 C px
130 -10.035597 5 C s 131 -6.742659 5 C px
Vector 75 Occ=0.000000D+00 E= 2.087118D-01
MO Center= 6.8D-01, -1.2D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.579582 5 C s 246 -60.563163 9 C s
72 44.345496 3 C s 131 26.920031 5 C px
43 -26.582733 2 C s 217 26.203948 8 C s
189 22.693647 7 C px 219 -22.754917 8 C py
161 22.148196 6 C py 275 -19.609121 10 C s
Vector 76 Occ=0.000000D+00 E= 2.150063D-01
MO Center= 1.3D+00, 1.2D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.630260 8 C s 159 -23.095692 6 C s
275 -16.489495 10 C s 189 -13.621506 7 C px
72 -12.979894 3 C s 188 -11.240136 7 C s
43 10.148420 2 C s 218 -8.120208 8 C px
246 7.886354 9 C s 190 6.307381 7 C py
Vector 77 Occ=0.000000D+00 E= 2.201134D-01
MO Center= -1.8D-01, -4.6D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.742416 8 C s 159 -30.995457 6 C s
43 30.092866 2 C s 131 24.642476 5 C px
188 -24.750235 7 C s 275 -15.215600 10 C s
130 14.031739 5 C s 74 12.160283 3 C py
189 -10.128881 7 C px 190 9.969663 7 C py
Vector 78 Occ=0.000000D+00 E= 2.207139D-01
MO Center= 3.1D-02, -3.0D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 58.406344 8 C s 159 -32.786794 6 C s
131 28.203804 5 C px 130 27.961619 5 C s
275 -25.485271 10 C s 188 -25.197375 7 C s
43 17.917231 2 C s 246 -13.572821 9 C s
132 12.188258 5 C py 190 11.914469 7 C py
Vector 79 Occ=0.000000D+00 E= 2.253073D-01
MO Center= -1.5D-01, -2.4D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.111004 2 C s 131 36.122047 5 C px
74 28.686360 3 C py 188 -27.965002 7 C s
159 -27.465981 6 C s 73 22.140118 3 C px
247 17.268762 9 C px 219 15.998834 8 C py
72 15.137235 3 C s 276 12.716119 10 C px
Vector 80 Occ=0.000000D+00 E= 2.352666D-01
MO Center= 5.7D-02, 5.9D-02, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.780290 5 C s 72 19.302365 3 C s
246 -19.261494 9 C s 43 -15.598841 2 C s
217 -14.150103 8 C s 189 13.352447 7 C px
74 -11.033397 3 C py 131 10.218305 5 C px
219 -8.128641 8 C py 159 8.001183 6 C s
Vector 81 Occ=0.000000D+00 E= 2.620033D-01
MO Center= 8.1D-01, 6.2D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.607258 8 C s 275 -21.943145 10 C s
219 -13.936876 8 C py 190 13.465890 7 C py
247 -12.897745 9 C px 188 12.621123 7 C s
248 -12.424261 9 C py 246 -11.956112 9 C s
160 -10.448548 6 C px 72 -9.162522 3 C s
Vector 82 Occ=0.000000D+00 E= 2.655408D-01
MO Center= 1.2D+00, 1.8D-01, -7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.534381 7 C s 246 -28.984981 9 C s
219 -23.692585 8 C py 159 17.562662 6 C s
277 15.210408 10 C py 218 14.275733 8 C px
189 14.002201 7 C px 248 -13.930468 9 C py
247 -13.768906 9 C px 130 -12.433991 5 C s
Vector 83 Occ=0.000000D+00 E= 2.705914D-01
MO Center= 1.2D-01, 2.6D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.799701 7 C s 246 -35.641042 9 C s
43 23.559286 2 C s 219 -23.070582 8 C py
217 -20.779062 8 C s 189 16.761461 7 C px
130 -15.999681 5 C s 159 11.982103 6 C s
74 9.020208 3 C py 132 -8.843669 5 C py
Vector 84 Occ=0.000000D+00 E= 2.754569D-01
MO Center= -7.7D-01, -7.1D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.431046 8 C s 72 -32.958026 3 C s
188 25.328727 7 C s 276 -24.724108 10 C px
73 -23.364050 3 C px 248 -22.530854 9 C py
161 -20.472271 6 C py 246 19.352437 9 C s
275 -19.337975 10 C s 131 -18.301142 5 C px
Vector 85 Occ=0.000000D+00 E= 2.828248D-01
MO Center= -1.4D+00, 1.6D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.208190 9 C s 72 -7.264925 3 C s
130 -6.834989 5 C s 161 -6.761002 6 C py
189 -6.187287 7 C px 217 5.991322 8 C s
43 5.376930 2 C s 277 4.701435 10 C py
133 -4.382199 5 C pz 219 4.370317 8 C py
Vector 86 Occ=0.000000D+00 E= 2.840233D-01
MO Center= 1.0D+00, 1.7D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.451237 5 C s 43 -22.964952 2 C s
246 -21.734175 9 C s 217 20.040927 8 C s
72 19.508274 3 C s 161 13.792316 6 C py
218 -13.629095 8 C px 188 -12.369927 7 C s
275 -11.803098 10 C s 248 -10.160724 9 C py
Vector 87 Occ=0.000000D+00 E= 2.895596D-01
MO Center= 7.0D-01, 4.1D-02, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.160269 2 C s 188 -14.942460 7 C s
247 14.504660 9 C px 159 -13.635327 6 C s
73 13.236929 3 C px 276 10.953438 10 C px
160 9.697279 6 C px 72 9.498415 3 C s
218 -8.475336 8 C px 74 8.359323 3 C py
Vector 88 Occ=0.000000D+00 E= 3.015857D-01
MO Center= -1.4D+00, -7.1D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -43.212547 8 C s 43 42.809671 2 C s
73 24.960278 3 C px 276 24.085496 10 C px
74 22.027018 3 C py 72 20.892174 3 C s
246 -20.279027 9 C s 131 19.256065 5 C px
160 13.853127 6 C px 275 13.273097 10 C s
Vector 89 Occ=0.000000D+00 E= 3.128001D-01
MO Center= -1.5D+00, -6.4D-01, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 28.132566 9 C s 43 -21.610585 2 C s
131 -15.526235 5 C px 72 -15.428637 3 C s
276 -9.917449 10 C px 74 -9.455913 3 C py
161 -9.019619 6 C py 190 8.364164 7 C py
219 8.029124 8 C py 73 -7.652501 3 C px
Vector 90 Occ=0.000000D+00 E= 3.144361D-01
MO Center= -2.1D+00, -9.5D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.868931 9 C s 43 -12.357716 2 C s
72 -11.633630 3 C s 131 -8.999682 5 C px
130 -8.463789 5 C s 46 7.667813 2 C pz
276 -6.954654 10 C px 304 5.497441 12 H s
73 -5.461359 3 C px 189 -5.429312 7 C px
Vector 91 Occ=0.000000D+00 E= 3.190751D-01
MO Center= 4.6D-01, 5.7D-01, -4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.692188 5 C s 43 24.192366 2 C s
188 22.921015 7 C s 74 19.839097 3 C py
190 -14.385520 7 C py 132 -13.939298 5 C py
72 -12.172875 3 C s 248 -11.189527 9 C py
218 10.262880 8 C px 73 8.873837 3 C px
Vector 92 Occ=0.000000D+00 E= 3.239450D-01
MO Center= -7.7D-01, -1.3D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.801277 5 C s 131 16.137153 5 C px
188 -16.003350 7 C s 72 14.314479 3 C s
74 12.847972 3 C py 246 -12.770636 9 C s
159 -10.384635 6 C s 160 7.520750 6 C px
276 7.246873 10 C px 190 7.139273 7 C py
Vector 93 Occ=0.000000D+00 E= 3.329185D-01
MO Center= 1.1D+00, 6.7D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.027123 7 C s 248 -23.407419 9 C py
246 -22.220449 9 C s 275 -15.196550 10 C s
217 13.503737 8 C s 219 -13.557477 8 C py
190 -13.217041 7 C py 277 12.995198 10 C py
161 11.614090 6 C py 160 -10.986062 6 C px
Vector 94 Occ=0.000000D+00 E= 3.389914D-01
MO Center= 8.3D-01, 7.6D-01, -6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.612041 8 C s 159 -24.033162 6 C s
218 -20.744055 8 C px 275 -20.086176 10 C s
72 -18.649269 3 C s 276 -17.091169 10 C px
43 12.899666 2 C s 160 -11.801291 6 C px
190 11.630181 7 C py 189 -10.405600 7 C px
Vector 95 Occ=0.000000D+00 E= 3.523490D-01
MO Center= -5.8D-02, 1.7D-01, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.602315 2 C s 74 26.125750 3 C py
217 -25.608521 8 C s 130 -22.916069 5 C s
73 21.280640 3 C px 161 14.728551 6 C py
132 -14.143738 5 C py 276 14.058744 10 C px
190 -13.589507 7 C py 188 12.315530 7 C s
Vector 96 Occ=0.000000D+00 E= 3.674010D-01
MO Center= -1.3D+00, -6.9D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 32.961508 8 C s 72 -24.641599 3 C s
276 -17.655586 10 C px 74 -15.607682 3 C py
160 -15.616517 6 C px 43 -15.088919 2 C s
73 -14.753679 3 C px 275 -14.386922 10 C s
188 13.183828 7 C s 248 -11.623275 9 C py
Vector 97 Occ=0.000000D+00 E= 3.760765D-01
MO Center= 1.3D-02, -1.6D-01, 1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.665079 8 C s 159 -10.519894 6 C s
275 -8.145262 10 C s 190 7.913082 7 C py
276 -7.424135 10 C px 131 6.367450 5 C px
248 -6.383139 9 C py 160 -6.324704 6 C px
188 -5.795666 7 C s 130 5.614116 5 C s
Vector 98 Occ=0.000000D+00 E= 4.026677D-01
MO Center= -4.6D-01, -4.0D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.128954 5 C s 246 -28.137802 9 C s
72 21.469960 3 C s 131 18.777484 5 C px
217 14.214651 8 C s 188 -13.034541 7 C s
159 -12.016980 6 C s 14 11.431961 1 O s
73 10.152996 3 C px 161 9.536108 6 C py
Vector 99 Occ=0.000000D+00 E= 4.103031D-01
MO Center= 2.7D-01, -2.9D-01, 4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.989198 2 C s 131 24.786460 5 C px
246 -15.606264 9 C s 217 15.472801 8 C s
159 -14.138127 6 C s 74 13.602232 3 C py
275 -9.624608 10 C s 14 -9.219614 1 O s
248 -9.009226 9 C py 271 -8.974922 10 C s
Vector 100 Occ=0.000000D+00 E= 4.133223D-01
MO Center= -1.5D+00, -3.0D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.736625 2 C s 130 -33.421239 5 C s
72 -23.985198 3 C s 188 16.603056 7 C s
74 12.851314 3 C py 246 12.697123 9 C s
161 -11.625983 6 C py 73 11.057367 3 C px
189 -8.836461 7 C px 160 -8.152635 6 C px
Vector 101 Occ=0.000000D+00 E= 4.357142D-01
MO Center= 1.4D+00, 5.3D-01, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.545770 7 C s 72 -9.379165 3 C s
217 8.657032 8 C s 130 -7.358189 5 C s
275 -6.702909 10 C s 242 5.717497 9 C s
276 -5.734552 10 C px 160 -5.288451 6 C px
155 -4.507233 6 C s 271 4.503187 10 C s
Vector 102 Occ=0.000000D+00 E= 4.368233D-01
MO Center= 1.8D+00, 5.1D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.370294 2 C s 217 -13.648132 8 C s
276 11.248192 10 C px 74 9.019292 3 C py
131 8.475663 5 C px 73 7.841086 3 C px
246 -7.700162 9 C s 72 7.249431 3 C s
218 6.021175 8 C px 160 5.858635 6 C px
Vector 103 Occ=0.000000D+00 E= 4.402837D-01
MO Center= 1.1D+00, 3.8D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.103485 8 C s 133 -1.915239 5 C pz
126 -1.877096 5 C s 276 -1.565159 10 C px
43 -1.500160 2 C s 248 -1.302289 9 C py
271 -1.288671 10 C s 213 1.274277 8 C s
275 -1.279280 10 C s 278 1.194774 10 C pz
Vector 104 Occ=0.000000D+00 E= 4.570190D-01
MO Center= 3.5D-01, 1.7D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.907093 8 C s 131 10.892629 5 C px
246 -9.105906 9 C s 101 7.182965 4 O s
275 -6.523117 10 C s 132 6.389238 5 C py
74 -6.209353 3 C py 130 6.029190 5 C s
155 -5.422906 6 C s 14 -5.311248 1 O s
Vector 105 Occ=0.000000D+00 E= 4.687998D-01
MO Center= -1.1D+00, -1.1D+00, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.102453 2 C s 130 -6.346248 5 C s
46 5.053145 2 C pz 217 -4.996237 8 C s
304 3.837189 12 H s 314 -3.378847 13 H s
74 3.326759 3 C py 68 3.266787 3 C s
246 2.982134 9 C s 248 2.924224 9 C py
Vector 106 Occ=0.000000D+00 E= 4.734934D-01
MO Center= -1.2D-01, -1.6D-01, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.078036 5 C s 246 -13.095228 9 C s
43 -11.447299 2 C s 72 10.571069 3 C s
189 6.964965 7 C px 161 6.510686 6 C py
219 -6.406557 8 C py 184 5.427521 7 C s
68 -4.614303 3 C s 14 4.563094 1 O s
Vector 107 Occ=0.000000D+00 E= 4.844816D-01
MO Center= 5.4D-01, 3.7D-01, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.905357 5 C s 43 -26.093109 2 C s
72 21.446675 3 C s 188 -16.804592 7 C s
246 -10.126939 9 C s 160 9.264880 6 C px
189 9.278047 7 C px 74 -8.709247 3 C py
277 -8.161041 10 C py 161 6.646228 6 C py
Vector 108 Occ=0.000000D+00 E= 4.935026D-01
MO Center= 6.7D-02, 7.0D-02, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.561237 8 C s 43 -16.911782 2 C s
275 -15.394403 10 C s 131 -11.251435 5 C px
68 -10.722147 3 C s 74 -10.679469 3 C py
248 -10.285171 9 C py 276 -9.678635 10 C px
271 7.688059 10 C s 72 -7.490738 3 C s
Vector 109 Occ=0.000000D+00 E= 4.994111D-01
MO Center= 4.1D-01, -5.2D-01, -1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.973963 9 C s 271 7.207791 10 C s
242 -6.008330 9 C s 72 -5.400370 3 C s
74 -5.120773 3 C py 43 -4.812210 2 C s
161 -4.217403 6 C py 131 -4.058626 5 C px
218 -3.817125 8 C px 188 -3.583494 7 C s
Vector 110 Occ=0.000000D+00 E= 5.045331D-01
MO Center= 7.1D-01, -5.3D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.443502 9 C s 271 -7.068576 10 C s
217 4.775208 8 C s 213 -4.023509 8 C s
247 -3.461492 9 C px 276 -3.314332 10 C px
246 -3.291837 9 C s 132 -3.016043 5 C py
354 2.946352 17 H s 218 2.913651 8 C px
Vector 111 Occ=0.000000D+00 E= 5.142777D-01
MO Center= 1.2D+00, 7.7D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.541368 7 C s 43 15.548689 2 C s
130 -13.288070 5 C s 74 9.447363 3 C py
217 -7.817235 8 C s 132 -7.229794 5 C py
184 -7.018309 7 C s 213 6.547073 8 C s
246 -6.430905 9 C s 155 5.777188 6 C s
Vector 112 Occ=0.000000D+00 E= 5.158334D-01
MO Center= 1.9D+00, 3.0D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.143834 7 C s 43 8.126157 2 C s
130 -5.685549 5 C s 248 -3.730840 9 C py
39 3.628032 2 C s 74 3.572519 3 C py
213 3.026730 8 C s 184 -2.994677 7 C s
72 -2.612643 3 C s 219 -2.601825 8 C py
Vector 113 Occ=0.000000D+00 E= 5.196259D-01
MO Center= -6.9D-01, -1.8D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.158949 8 C s 39 11.809290 2 C s
188 -11.847904 7 C s 130 10.061829 5 C s
131 8.564222 5 C px 132 8.129660 5 C py
73 -6.301816 3 C px 74 -6.179451 3 C py
246 6.036804 9 C s 160 -5.662728 6 C px
Vector 114 Occ=0.000000D+00 E= 5.261788D-01
MO Center= 1.0D+00, 4.5D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.077527 7 C s 217 2.730198 8 C s
43 2.518607 2 C s 130 -2.480837 5 C s
72 -2.267650 3 C s 248 -2.061731 9 C py
39 1.885850 2 C s 275 -1.750870 10 C s
160 -1.615883 6 C px 133 1.485878 5 C pz
Vector 115 Occ=0.000000D+00 E= 5.592616D-01
MO Center= -2.7D-01, -6.2D-01, -2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.042557 2 C s 188 5.868634 7 C s
246 -4.837368 9 C s 39 4.182370 2 C s
303 -4.050623 12 H s 160 -3.380769 6 C px
130 -3.345306 5 C s 131 3.339841 5 C px
68 3.210028 3 C s 219 -2.994473 8 C py
Vector 116 Occ=0.000000D+00 E= 5.621414D-01
MO Center= -2.3D-01, -5.4D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.998348 2 C s 188 7.114102 7 C s
130 -6.461914 5 C s 72 -6.083724 3 C s
217 5.879974 8 C s 160 -4.736096 6 C px
39 4.562236 2 C s 68 4.454993 3 C s
155 -4.209701 6 C s 313 -4.149207 13 H s
Vector 117 Occ=0.000000D+00 E= 5.713861D-01
MO Center= 1.7D-01, 5.8D-02, 4.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.936904 2 C s 72 -3.947569 3 C s
130 -3.799027 5 C s 217 3.750546 8 C s
133 -2.504087 5 C pz 246 2.167205 9 C s
159 -2.052629 6 C s 161 -1.932569 6 C py
304 -1.928802 12 H s 46 -1.852867 2 C pz
Vector 118 Occ=0.000000D+00 E= 5.843181D-01
MO Center= -7.0D-01, -1.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.037891 9 C s 72 20.594264 3 C s
217 -19.460473 8 C s 43 -18.122418 2 C s
130 16.580614 5 C s 159 14.067909 6 C s
189 13.594875 7 C px 161 11.550758 6 C py
219 -10.022849 8 C py 190 -8.730930 7 C py
Vector 119 Occ=0.000000D+00 E= 5.914167D-01
MO Center= 1.0D+00, 3.3D-01, -3.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.362227 9 C s 72 -2.732377 3 C s
43 -2.524508 2 C s 42 2.321768 2 C pz
131 -2.188368 5 C px 73 -2.037177 3 C px
133 2.041204 5 C pz 276 -1.956060 10 C px
130 -1.719684 5 C s 217 1.720596 8 C s
Vector 120 Occ=0.000000D+00 E= 6.066600D-01
MO Center= 1.3D+00, 1.8D-01, -6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.784730 8 C s 43 -16.018573 2 C s
213 -13.258105 8 C s 242 11.114754 9 C s
276 -10.693127 10 C px 275 -10.058255 10 C s
184 9.051773 7 C s 72 -8.633029 3 C s
248 -8.069108 9 C py 271 -7.667742 10 C s
Vector 121 Occ=0.000000D+00 E= 6.094395D-01
MO Center= 8.1D-01, -3.3D-02, -2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.996297 8 C s 275 -5.474571 10 C s
242 5.173442 9 C s 213 -5.146127 8 C s
43 -4.542032 2 C s 248 -3.932162 9 C py
246 -3.805748 9 C s 130 3.783613 5 C s
219 -3.113508 8 C py 276 -2.730075 10 C px
Vector 122 Occ=0.000000D+00 E= 6.155254D-01
MO Center= -1.2D+00, -1.1D+00, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 28.525495 9 C s 72 -18.868974 3 C s
130 -18.858273 5 C s 131 -16.017403 5 C px
73 -11.575135 3 C px 159 10.715074 6 C s
161 -10.415982 6 C py 43 -10.090084 2 C s
276 -9.273648 10 C px 74 -9.129516 3 C py
Vector 123 Occ=0.000000D+00 E= 6.198624D-01
MO Center= 9.9D-01, 2.1D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.027743 8 C s 130 15.551064 5 C s
275 -14.028421 10 C s 131 13.602242 5 C px
159 -13.434931 6 C s 68 12.972535 3 C s
248 -11.705185 9 C py 188 -10.574137 7 C s
242 9.004013 9 C s 276 -8.892242 10 C px
Vector 124 Occ=0.000000D+00 E= 6.263465D-01
MO Center= 8.7D-02, -4.8D-01, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.640122 2 C s 39 13.368730 2 C s
74 13.410102 3 C py 159 -12.764459 6 C s
73 12.259726 3 C px 131 10.186161 5 C px
277 -8.610523 10 C py 247 7.702937 9 C px
188 -7.471955 7 C s 242 7.506964 9 C s
Vector 125 Occ=0.000000D+00 E= 6.292362D-01
MO Center= 5.9D-01, -1.8D-01, 6.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.502877 8 C s 130 8.900738 5 C s
43 -8.374820 2 C s 184 7.359261 7 C s
188 -6.933973 7 C s 39 -5.249139 2 C s
271 4.827500 10 C s 73 -4.754966 3 C px
275 -4.611277 10 C s 74 -4.125889 3 C py
Vector 126 Occ=0.000000D+00 E= 6.322738D-01
MO Center= 1.4D+00, 3.4D-01, -7.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.845165 2 C s 217 24.173610 8 C s
159 -23.028912 6 C s 131 16.440857 5 C px
213 -14.100421 8 C s 188 -13.813920 7 C s
246 -13.247932 9 C s 275 -12.680736 10 C s
130 11.245958 5 C s 74 10.574655 3 C py
Vector 127 Occ=0.000000D+00 E= 6.406286D-01
MO Center= 9.4D-01, 3.9D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.087889 2 C s 159 -4.843870 6 C s
188 -4.114268 7 C s 213 -4.053955 8 C s
133 -3.468137 5 C pz 217 3.342086 8 C s
39 2.918618 2 C s 74 2.752265 3 C py
162 2.703841 6 C pz 278 2.714292 10 C pz
Vector 128 Occ=0.000000D+00 E= 6.420574D-01
MO Center= 1.2D+00, 3.2D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.694064 7 C s 219 -16.233386 8 C py
247 -14.428409 9 C px 130 -13.277246 5 C s
246 -11.662777 9 C s 72 -11.052134 3 C s
159 10.095990 6 C s 275 -9.145711 10 C s
155 8.755333 6 C s 277 8.327262 10 C py
Vector 129 Occ=0.000000D+00 E= 6.586860D-01
MO Center= 2.2D-01, -1.9D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.622150 2 C s 131 18.565249 5 C px
159 -10.751893 6 C s 74 9.113201 3 C py
68 -8.421130 3 C s 73 8.453413 3 C px
246 -7.916622 9 C s 213 7.723142 8 C s
155 -6.378259 6 C s 184 6.333439 7 C s
Vector 130 Occ=0.000000D+00 E= 6.647031D-01
MO Center= 1.1D+00, 2.6D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.607646 2 C s 130 -7.198998 5 C s
188 5.623799 7 C s 72 -3.088426 3 C s
74 2.880616 3 C py 277 2.865037 10 C py
217 -2.807733 8 C s 68 -2.487311 3 C s
73 2.037198 3 C px 131 2.027899 5 C px
Vector 131 Occ=0.000000D+00 E= 6.714065D-01
MO Center= 1.6D+00, 1.3D+00, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 55.550287 8 C s 130 48.412398 5 C s
188 -27.874250 7 C s 218 -23.461881 8 C px
275 -23.546439 10 C s 159 -21.179667 6 C s
43 -20.973160 2 C s 131 20.730686 5 C px
246 -17.977711 9 C s 72 15.739241 3 C s
Vector 132 Occ=0.000000D+00 E= 6.714500D-01
MO Center= 9.5D-01, 3.5D-01, -1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -5.197932 7 C py 188 4.894481 7 C s
246 -4.654148 9 C s 161 3.593337 6 C py
132 -3.272585 5 C py 248 -3.268370 9 C py
217 -3.005965 8 C s 43 2.757461 2 C s
74 2.701142 3 C py 277 2.587311 10 C py
Vector 133 Occ=0.000000D+00 E= 6.754317D-01
MO Center= 1.2D+00, 1.4D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.621566 8 C s 246 -15.967499 9 C s
248 -13.400950 9 C py 275 -12.306770 10 C s
242 11.748902 9 C s 131 9.863677 5 C px
184 -9.843882 7 C s 130 8.219763 5 C s
219 -7.838428 8 C py 276 -6.590413 10 C px
Vector 134 Occ=0.000000D+00 E= 6.782634D-01
MO Center= 6.6D-01, 8.3D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.542348 9 C s 43 -20.991685 2 C s
188 -20.692435 7 C s 190 18.138286 7 C py
161 -17.200929 6 C py 248 13.187065 9 C py
277 -12.874735 10 C py 132 12.566776 5 C py
74 -12.301467 3 C py 217 10.046056 8 C s
Vector 135 Occ=0.000000D+00 E= 6.927821D-01
MO Center= 5.3D-01, 1.3D-01, 2.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.907168 2 C s 130 -4.905862 5 C s
73 2.685855 3 C px 74 2.491233 3 C py
217 -2.374404 8 C s 188 2.164877 7 C s
276 1.615029 10 C px 72 -1.604833 3 C s
68 -1.588262 3 C s 45 1.531538 2 C py
Vector 136 Occ=0.000000D+00 E= 7.066814D-01
MO Center= 2.2D-01, 1.8D-01, 3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.089480 2 C s 74 11.777889 3 C py
159 -8.241819 6 C s 131 8.181778 5 C px
271 -8.220684 10 C s 155 7.756991 6 C s
73 7.360565 3 C px 130 -5.861630 5 C s
126 -5.641276 5 C s 132 -5.222366 5 C py
Vector 137 Occ=0.000000D+00 E= 7.147336D-01
MO Center= 6.3D-01, 1.1D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.766456 9 C s 131 -11.780249 5 C px
126 9.797835 5 C s 39 -8.939199 2 C s
242 -8.241519 9 C s 43 -7.437869 2 C s
72 -7.385438 3 C s 248 6.340856 9 C py
130 -5.881512 5 C s 155 5.808981 6 C s
Vector 138 Occ=0.000000D+00 E= 7.301514D-01
MO Center= -3.1D-01, -2.1D-01, 6.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.374659 3 C s 126 -14.070526 5 C s
271 10.439348 10 C s 39 -10.157618 2 C s
188 -8.125774 7 C s 14 7.161007 1 O s
217 6.719655 8 C s 184 6.450110 7 C s
130 6.310060 5 C s 213 -5.449691 8 C s
Vector 139 Occ=0.000000D+00 E= 7.429758D-01
MO Center= 6.0D-01, 1.7D-01, -3.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.238847 5 C s 46 1.805255 2 C pz
42 1.576528 2 C pz 129 1.570241 5 C pz
184 -1.469785 7 C s 217 -1.419004 8 C s
71 -1.318416 3 C pz 303 1.316952 12 H s
131 -1.286557 5 C px 304 1.270841 12 H s
Vector 140 Occ=0.000000D+00 E= 7.662538D-01
MO Center= 5.6D-02, 2.9D-02, 6.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.957418 7 C s 39 -2.531360 2 C s
246 -2.265809 9 C s 217 -1.950917 8 C s
68 1.595323 3 C s 190 -1.597331 7 C py
215 1.476502 8 C py 184 -1.394489 7 C s
130 -1.282371 5 C s 242 1.269281 9 C s
Vector 141 Occ=0.000000D+00 E= 7.712808D-01
MO Center= 1.6D+00, 5.6D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.265311 6 C s 184 -13.973882 7 C s
271 13.888298 10 C s 126 -12.925927 5 C s
213 11.621074 8 C s 242 -11.348591 9 C s
218 -5.414868 8 C px 127 -5.160819 5 C px
275 -4.988936 10 C s 214 -4.940864 8 C px
Vector 142 Occ=0.000000D+00 E= 7.789876D-01
MO Center= 1.2D+00, 1.7D-01, -9.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.967474 9 C s 188 -12.011647 7 C s
39 9.985754 2 C s 217 8.409036 8 C s
215 -7.814173 8 C py 242 -7.747280 9 C s
43 -7.399391 2 C s 185 7.147739 7 C px
219 7.171270 8 C py 190 7.051671 7 C py
Vector 143 Occ=0.000000D+00 E= 7.908901D-01
MO Center= 8.6D-01, 1.8D-01, -1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -14.517609 8 C s 72 14.239933 3 C s
39 -11.140735 2 C s 130 11.025868 5 C s
188 -10.638697 7 C s 276 8.507527 10 C px
161 7.376210 6 C py 275 6.967507 10 C s
160 6.477825 6 C px 246 -6.220422 9 C s
Vector 144 Occ=0.000000D+00 E= 7.990563D-01
MO Center= -4.4D-01, -8.2D-02, 9.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.092845 2 C s 74 3.418652 3 C py
188 -3.430795 7 C s 185 3.325223 7 C px
219 3.085806 8 C py 215 -2.858437 8 C py
217 -2.685434 8 C s 159 -2.640010 6 C s
272 -2.641944 10 C px 271 -2.536799 10 C s
Vector 145 Occ=0.000000D+00 E= 8.114055D-01
MO Center= -3.0D-01, -1.5D-02, 2.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.174760 2 C s 43 -7.632890 2 C s
271 5.820907 10 C s 217 5.390954 8 C s
74 -5.211585 3 C py 70 5.047540 3 C py
188 4.871603 7 C s 73 -4.289920 3 C px
185 -4.009444 7 C px 272 3.759264 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513234D-01
MO Center= -1.5D-02, -3.3D-01, 3.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.699761 5 C py 272 -8.885510 10 C px
43 8.319707 2 C s 39 7.921855 2 C s
130 -7.784238 5 C s 155 -7.320760 6 C s
14 -5.404759 1 O s 242 5.420251 9 C s
156 5.345611 6 C px 188 4.722444 7 C s
Vector 147 Occ=0.000000D+00 E= 8.661413D-01
MO Center= 7.3D-01, -6.6D-02, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.878515 8 C s 126 19.321844 5 C s
39 18.296582 2 C s 68 -15.210729 3 C s
43 -9.563458 2 C s 276 -9.559721 10 C px
73 -8.832842 3 C px 74 -7.996960 3 C py
160 -6.965683 6 C px 248 -6.855707 9 C py
Vector 148 Occ=0.000000D+00 E= 9.218158D-01
MO Center= 4.5D-02, -4.5D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.756660 6 C s 126 2.706273 5 C s
128 -2.690429 5 C py 271 -2.368002 10 C s
69 -2.206436 3 C px 43 1.494857 2 C s
186 1.456047 7 C py 101 -1.335836 4 O s
184 -1.333690 7 C s 157 -1.257424 6 C py
Vector 149 Occ=0.000000D+00 E= 9.342373D-01
MO Center= 1.4D+00, 5.0D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.371284 10 C s 155 -9.906617 6 C s
128 7.757508 5 C py 273 7.574047 10 C py
186 -7.342736 7 C py 157 7.295029 6 C py
244 -5.682506 9 C py 242 -5.370596 9 C s
184 4.904951 7 C s 246 -4.877524 9 C s
Vector 150 Occ=0.000000D+00 E= 9.415085D-01
MO Center= -5.0D-02, -1.1D-01, 8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.190555 5 C py 271 10.522311 10 C s
155 -10.361253 6 C s 70 -6.769977 3 C py
72 5.319695 3 C s 246 -5.271257 9 C s
217 -5.243409 8 C s 101 4.991367 4 O s
131 4.824303 5 C px 130 4.631992 5 C s
Vector 151 Occ=0.000000D+00 E= 9.427950D-01
MO Center= 4.2D-01, -2.1D-01, -3.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.319465 5 C py 155 -5.853404 6 C s
271 5.116889 10 C s 70 -3.090368 3 C py
217 -3.087847 8 C s 69 2.444702 3 C px
101 2.380580 4 O s 126 -2.355199 5 C s
184 2.069057 7 C s 72 1.996533 3 C s
Vector 152 Occ=0.000000D+00 E= 9.566872D-01
MO Center= 5.7D-02, 4.6D-02, 3.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.495631 5 C s 246 -11.685412 9 C s
131 10.450238 5 C px 72 9.673708 3 C s
68 -7.950217 3 C s 188 -7.321107 7 C s
127 -6.964852 5 C px 242 -6.217860 9 C s
271 5.410387 10 C s 213 5.042724 8 C s
Vector 153 Occ=0.000000D+00 E= 9.832700D-01
MO Center= -1.9D-02, -2.4D-01, 9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.014281 10 C s 213 7.105126 8 C s
188 -6.998519 7 C s 128 6.298678 5 C py
126 5.929686 5 C s 242 -5.725959 9 C s
277 -5.018315 10 C py 39 -4.843862 2 C s
214 -4.724075 8 C px 248 4.671225 9 C py
Vector 154 Occ=0.000000D+00 E= 9.939465D-01
MO Center= -1.8D-01, -4.5D-01, 2.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.646200 2 C s 242 5.205200 9 C s
217 -4.967256 8 C s 213 -4.727945 8 C s
131 4.317662 5 C px 276 4.051439 10 C px
246 -4.011598 9 C s 39 3.987167 2 C s
72 3.704516 3 C s 214 3.446079 8 C px
Vector 155 Occ=0.000000D+00 E= 1.005729D+00
MO Center= -4.6D-02, -2.1D-01, -5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.039976 2 C s 132 4.450364 5 C py
131 4.331488 5 C px 68 -4.256048 3 C s
43 3.437998 2 C s 242 3.388412 9 C s
188 -3.207924 7 C s 101 3.172300 4 O s
155 -3.106565 6 C s 190 3.110744 7 C py
Vector 156 Occ=0.000000D+00 E= 1.008474D+00
MO Center= 1.0D+00, 2.7D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.942940 3 C s 213 2.685694 8 C s
242 -2.692009 9 C s 43 -2.607759 2 C s
131 -2.608010 5 C px 39 -2.561131 2 C s
155 2.072849 6 C s 132 -2.048460 5 C py
214 -1.972328 8 C px 101 -1.675126 4 O s
Vector 157 Occ=0.000000D+00 E= 1.037532D+00
MO Center= 1.6D-01, 4.9D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -6.697928 5 C py 39 6.540327 2 C s
43 6.305213 2 C s 70 5.726787 3 C py
155 5.742147 6 C s 72 5.547602 3 C s
127 5.282233 5 C px 246 -4.995500 9 C s
271 -4.940395 10 C s 217 -4.756105 8 C s
Vector 158 Occ=0.000000D+00 E= 1.040917D+00
MO Center= -4.2D-01, 1.8D-01, 5.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.004012 2 C s 43 8.351239 2 C s
128 -8.298964 5 C py 70 7.112623 3 C py
127 6.425780 5 C px 155 6.431250 6 C s
271 -6.442986 10 C s 72 6.181405 3 C s
246 -6.059711 9 C s 217 -5.344171 8 C s
Vector 159 Occ=0.000000D+00 E= 1.054683D+00
MO Center= 9.0D-01, -3.7D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.984042 5 C s 43 3.874715 2 C s
271 -3.627136 10 C s 39 3.408341 2 C s
213 -2.844736 8 C s 242 2.678940 9 C s
72 -2.487001 3 C s 188 2.369848 7 C s
126 2.040063 5 C s 184 1.807375 7 C s
Vector 160 Occ=0.000000D+00 E= 1.071734D+00
MO Center= -5.2D-01, -3.2D-01, 4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.847851 5 C s 155 -9.249660 6 C s
43 7.864139 2 C s 130 -7.637448 5 C s
72 -6.887261 3 C s 213 -6.479843 8 C s
68 -6.117021 3 C s 184 4.504590 7 C s
246 4.341998 9 C s 101 4.101632 4 O s
Vector 161 Occ=0.000000D+00 E= 1.076509D+00
MO Center= 7.0D-01, 1.5D-01, -8.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.506569 5 C s 68 -7.929945 3 C s
39 5.878980 2 C s 242 -5.302808 9 C s
131 4.797849 5 C px 188 -4.804970 7 C s
130 4.560982 5 C s 159 -4.480550 6 C s
43 3.955532 2 C s 72 3.762871 3 C s
Vector 162 Occ=0.000000D+00 E= 1.078682D+00
MO Center= -9.3D-01, -3.4D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.571412 5 C s 72 18.750745 3 C s
246 -13.371907 9 C s 242 -13.282278 9 C s
188 -11.704879 7 C s 213 10.447472 8 C s
43 -10.117728 2 C s 184 -10.116612 7 C s
271 9.363507 10 C s 155 9.289641 6 C s
Vector 163 Occ=0.000000D+00 E= 1.100011D+00
MO Center= 1.1D+00, 2.5D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.495090 10 C s 155 -8.592830 6 C s
128 6.760371 5 C py 242 -5.823486 9 C s
72 -5.591238 3 C s 184 4.532613 7 C s
217 4.065157 8 C s 130 -3.849494 5 C s
246 3.837509 9 C s 70 -3.772439 3 C py
Vector 164 Occ=0.000000D+00 E= 1.103073D+00
MO Center= -5.4D-01, -2.6D-01, 8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.138238 2 C s 68 10.200680 3 C s
127 10.008182 5 C px 126 -9.632186 5 C s
69 8.118657 3 C px 131 7.357219 5 C px
39 7.115602 2 C s 14 -5.969178 1 O s
155 -5.012426 6 C s 74 4.147012 3 C py
Vector 165 Occ=0.000000D+00 E= 1.110139D+00
MO Center= 8.7D-02, -8.4D-03, -5.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.910014 10 C s 43 7.310885 2 C s
127 6.640800 5 C px 131 6.154596 5 C px
39 5.321755 2 C s 72 4.716946 3 C s
246 -4.711985 9 C s 68 4.601105 3 C s
242 4.376966 9 C s 69 3.577373 3 C px
Vector 166 Occ=0.000000D+00 E= 1.121085D+00
MO Center= -6.8D-01, 4.3D-01, 4.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 20.091557 10 C s 127 -17.860437 5 C px
155 16.546660 6 C s 68 -14.665751 3 C s
213 14.396982 8 C s 242 -14.228207 9 C s
43 -13.652924 2 C s 184 -11.433205 7 C s
74 -10.615735 3 C py 246 10.474308 9 C s
Vector 167 Occ=0.000000D+00 E= 1.127480D+00
MO Center= -8.8D-01, 4.1D-01, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.472937 6 C s 242 -10.172358 9 C s
184 -9.979110 7 C s 213 9.693854 8 C s
271 8.515333 10 C s 43 -8.168269 2 C s
127 -6.958366 5 C px 126 -6.434939 5 C s
68 -6.399979 3 C s 246 6.231436 9 C s
Vector 168 Occ=0.000000D+00 E= 1.136624D+00
MO Center= 3.0D-01, 1.4D-02, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.823539 9 C s 126 22.760187 5 C s
184 22.144674 7 C s 155 -21.891747 6 C s
213 -20.582021 8 C s 271 -14.176872 10 C s
217 -10.346726 8 C s 186 -10.081320 7 C py
214 10.064602 8 C px 243 -7.860010 9 C px
Vector 169 Occ=0.000000D+00 E= 1.152007D+00
MO Center= -1.2D+00, -3.1D-01, -2.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.836837 3 C s 126 -4.427583 5 C s
127 2.958136 5 C px 69 2.827253 3 C px
43 -2.372983 2 C s 217 2.196480 8 C s
10 -1.909163 1 O s 133 -1.749766 5 C pz
304 1.738823 12 H s 14 1.606773 1 O s
Vector 170 Occ=0.000000D+00 E= 1.154003D+00
MO Center= -1.2D+00, -6.2D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.936439 2 C s 184 -19.934240 7 C s
155 18.501377 6 C s 213 18.477401 8 C s
242 -16.847617 9 C s 271 16.170654 10 C s
130 -14.676237 5 C s 126 -12.778929 5 C s
186 8.665929 7 C py 74 8.575213 3 C py
Vector 171 Occ=0.000000D+00 E= 1.162826D+00
MO Center= -2.1D-01, 3.4D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.552513 10 C s 126 -14.164921 5 C s
184 -12.740575 7 C s 68 11.369550 3 C s
155 10.021851 6 C s 242 -9.637780 9 C s
213 8.677834 8 C s 217 -8.216621 8 C s
273 7.978364 10 C py 188 6.880715 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175305D+00
MO Center= 9.9D-01, -3.6D-01, -5.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.667833 8 C s 43 -10.127581 2 C s
276 -8.076186 10 C px 74 -7.494183 3 C py
155 -7.124447 6 C s 275 -7.077685 10 C s
72 -6.889828 3 C s 73 -6.867059 3 C px
242 6.170841 9 C s 184 -5.295049 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179976D+00
MO Center= -7.9D-01, -6.9D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.266482 5 C s 271 -19.046768 10 C s
184 16.869134 7 C s 213 -15.019078 8 C s
155 -14.713723 6 C s 39 -12.621370 2 C s
127 10.809758 5 C px 242 10.473513 9 C s
273 -9.240299 10 C py 186 -6.642669 7 C py
Vector 174 Occ=0.000000D+00 E= 1.202551D+00
MO Center= 3.0D-01, 4.3D-01, 1.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.821959 7 C s 271 -16.953806 10 C s
127 12.933861 5 C px 242 12.976332 9 C s
130 12.613680 5 C s 68 12.391883 3 C s
155 -11.923378 6 C s 188 -10.418037 7 C s
156 -9.488431 6 C px 72 8.224191 3 C s
Vector 175 Occ=0.000000D+00 E= 1.221277D+00
MO Center= -9.3D-01, -4.2D-01, 8.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.923686 9 C s 155 6.472696 6 C s
130 -5.755178 5 C s 39 5.177212 2 C s
126 4.684038 5 C s 128 -4.704674 5 C py
68 -4.613310 3 C s 213 -4.088974 8 C s
184 4.060317 7 C s 131 -3.891731 5 C px
Vector 176 Occ=0.000000D+00 E= 1.221770D+00
MO Center= -6.5D-01, -9.1D-02, 2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.830047 6 C s 43 8.341856 2 C s
130 -7.794317 5 C s 246 7.695550 9 C s
217 -6.998471 8 C s 242 -6.051100 9 C s
219 5.950935 8 C py 74 5.626017 3 C py
39 5.314526 2 C s 68 -5.244448 3 C s
Vector 177 Occ=0.000000D+00 E= 1.224487D+00
MO Center= 4.6D-01, -6.8D-02, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.961996 8 C s 126 -18.675971 5 C s
184 -9.411865 7 C s 242 -8.908305 9 C s
43 7.801982 2 C s 214 -7.351174 8 C px
244 -6.781080 9 C py 217 6.065537 8 C s
131 5.881235 5 C px 186 5.903563 7 C py
Vector 178 Occ=0.000000D+00 E= 1.247387D+00
MO Center= -3.2D-01, -5.4D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.318058 8 C s 213 -4.498788 8 C s
68 2.588518 3 C s 157 2.220465 6 C py
155 -2.088749 6 C s 275 -2.056953 10 C s
159 -1.907773 6 C s 126 1.895837 5 C s
10 1.857053 1 O s 127 1.614104 5 C px
Vector 179 Occ=0.000000D+00 E= 1.255584D+00
MO Center= 2.4D-01, 1.4D-01, 4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.434470 2 C s 246 8.481334 9 C s
68 6.291940 3 C s 219 5.870995 8 C py
72 -5.836863 3 C s 189 -5.831586 7 C px
74 5.562569 3 C py 159 -5.247569 6 C s
188 -5.177773 7 C s 242 -5.173768 9 C s
Vector 180 Occ=0.000000D+00 E= 1.257766D+00
MO Center= -4.5D-01, -2.4D-01, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.208005 8 C s 43 10.766845 2 C s
68 8.321974 3 C s 39 7.983838 2 C s
184 -7.660198 7 C s 242 -7.258444 9 C s
131 6.734205 5 C px 159 -6.699908 6 C s
275 -6.324279 10 C s 72 -5.458351 3 C s
Vector 181 Occ=0.000000D+00 E= 1.286571D+00
MO Center= 7.5D-01, 1.8D-01, 1.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.724963 2 C s 126 9.651109 5 C s
217 -7.599865 8 C s 271 -7.589066 10 C s
68 -7.469330 3 C s 74 6.707320 3 C py
246 -6.610583 9 C s 155 6.360252 6 C s
73 5.804678 3 C px 188 5.654330 7 C s
Vector 182 Occ=0.000000D+00 E= 1.291141D+00
MO Center= 6.6D-01, 8.9D-02, -7.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.869582 5 C s 217 -6.500270 8 C s
271 -5.178952 10 C s 242 4.022577 9 C s
275 2.504078 10 C s 69 -2.423193 3 C px
130 -2.431625 5 C s 43 2.392024 2 C s
128 -2.336765 5 C py 273 -2.294396 10 C py
Vector 183 Occ=0.000000D+00 E= 1.300564D+00
MO Center= 3.1D-01, 3.0D-01, 3.5D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.795635 5 C s 271 -17.281445 10 C s
68 14.394833 3 C s 217 -11.903815 8 C s
155 -9.741687 6 C s 159 9.305240 6 C s
242 7.077286 9 C s 43 -6.880300 2 C s
275 6.648800 10 C s 127 6.596580 5 C px
Vector 184 Occ=0.000000D+00 E= 1.315396D+00
MO Center= 1.0D+00, 6.9D-02, -5.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.724577 4 O s 39 6.542027 2 C s
43 5.987632 2 C s 70 5.057344 3 C py
242 -4.062199 9 C s 128 -3.994837 5 C py
69 -3.601772 3 C px 217 3.511300 8 C s
272 2.951549 10 C px 68 -2.851670 3 C s
Vector 185 Occ=0.000000D+00 E= 1.334434D+00
MO Center= 2.4D-01, 2.3D-01, 2.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.353133 2 C pz 43 1.938783 2 C s
184 -1.916118 7 C s 155 1.709801 6 C s
215 -1.640482 8 C py 55 1.562824 2 C dxz
185 1.541563 7 C px 188 -1.541386 7 C s
271 -1.546122 10 C s 126 -1.528389 5 C s
Vector 186 Occ=0.000000D+00 E= 1.336126D+00
MO Center= 1.5D+00, 1.9D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.122429 5 C s 271 -9.985143 10 C s
242 9.788408 9 C s 131 7.819743 5 C px
72 7.421901 3 C s 246 -6.877098 9 C s
188 -5.272484 7 C s 217 5.205765 8 C s
43 -4.294118 2 C s 277 -3.911234 10 C py
Vector 187 Occ=0.000000D+00 E= 1.339202D+00
MO Center= 7.6D-01, 2.3D-01, -2.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.632584 9 C s 242 -10.840711 9 C s
215 -9.126771 8 C py 43 -8.351322 2 C s
188 -7.968982 7 C s 271 -7.795006 10 C s
68 7.048250 3 C s 217 6.798040 8 C s
73 -6.664646 3 C px 244 -6.154731 9 C py
Vector 188 Occ=0.000000D+00 E= 1.347118D+00
MO Center= 9.5D-01, 2.6D-01, -5.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.334897 2 C s 155 -11.519929 6 C s
242 -11.065302 9 C s 217 -10.255496 8 C s
213 9.684539 8 C s 131 9.144640 5 C px
72 8.479572 3 C s 271 7.640822 10 C s
276 7.534419 10 C px 184 6.694427 7 C s
Vector 189 Occ=0.000000D+00 E= 1.362524D+00
MO Center= 8.9D-01, 3.5D-01, -2.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -12.966204 7 C s 155 12.683909 6 C s
242 10.765997 9 C s 43 10.121530 2 C s
185 9.972871 7 C px 272 -8.947976 10 C px
243 -8.421182 9 C px 156 8.340968 6 C px
215 -7.504762 8 C py 271 -7.371576 10 C s
Vector 190 Occ=0.000000D+00 E= 1.373797D+00
MO Center= 1.2D+00, 3.7D-01, -9.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.567074 5 C s 242 -2.644189 9 C s
188 2.081897 7 C s 289 -2.039509 10 C dyz
159 1.936415 6 C s 272 1.861562 10 C px
43 -1.834520 2 C s 202 1.788878 7 C dyz
213 1.681092 8 C s 185 -1.592758 7 C px
Vector 191 Occ=0.000000D+00 E= 1.381044D+00
MO Center= 1.1D+00, 2.6D-01, -7.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.036121 5 C s 242 -6.579786 9 C s
184 -6.539469 7 C s 217 -6.372189 8 C s
213 5.265200 8 C s 214 -3.828006 8 C px
246 3.599888 9 C s 275 3.446001 10 C s
218 -2.891734 8 C px 248 2.766893 9 C py
Vector 192 Occ=0.000000D+00 E= 1.385698D+00
MO Center= 8.7D-01, 1.9D-01, -6.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.732885 7 C s 217 5.126249 8 C s
242 5.123103 9 C s 213 -3.438333 8 C s
246 -3.122749 9 C s 126 -2.979198 5 C s
214 2.900436 8 C px 271 -2.841971 10 C s
130 2.810532 5 C s 275 -2.724398 10 C s
Vector 193 Occ=0.000000D+00 E= 1.399696D+00
MO Center= 4.4D-01, 4.3D-01, 1.4D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.728565 5 C s 155 -8.497893 6 C s
213 -8.126574 8 C s 68 -7.184213 3 C s
188 -7.177673 7 C s 271 7.088011 10 C s
157 6.051336 6 C py 186 -4.568424 7 C py
247 4.275069 9 C px 70 3.986223 3 C py
Vector 194 Occ=0.000000D+00 E= 1.406419D+00
MO Center= 2.9D-01, 4.6D-02, 3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.239326 7 C s 246 8.113642 9 C s
97 -7.342366 4 O s 69 -6.880350 3 C px
155 -6.836416 6 C s 68 6.507946 3 C s
213 -5.893246 8 C s 242 5.771952 9 C s
219 5.595665 8 C py 70 5.145805 3 C py
Vector 195 Occ=0.000000D+00 E= 1.417153D+00
MO Center= 1.5D+00, 2.8D-01, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.400962 8 C s 184 -16.087116 7 C s
271 15.429458 10 C s 242 -14.085625 9 C s
246 7.171185 9 C s 161 -6.166524 6 C py
72 -5.904875 3 C s 214 -5.909319 8 C px
128 5.614078 5 C py 244 -5.309875 9 C py
Vector 196 Occ=0.000000D+00 E= 1.424695D+00
MO Center= -8.0D-02, -3.6D-01, 7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.443589 6 C s 213 10.873690 8 C s
242 -10.573248 9 C s 43 9.572025 2 C s
184 -8.036671 7 C s 130 -7.774917 5 C s
185 6.481166 7 C px 68 -6.352593 3 C s
215 -5.694093 8 C py 156 5.632120 6 C px
Vector 197 Occ=0.000000D+00 E= 1.436738D+00
MO Center= -5.0D-01, -2.6D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 18.167013 5 C py 155 -15.653223 6 C s
157 11.173656 6 C py 272 -8.931490 10 C px
184 8.217739 7 C s 213 -6.765299 8 C s
43 -6.596061 2 C s 97 6.567648 4 O s
70 -6.403574 3 C py 126 5.987352 5 C s
Vector 198 Occ=0.000000D+00 E= 1.441713D+00
MO Center= -7.9D-01, -1.0D+00, 6.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.232497 5 C py 272 -7.240286 10 C px
157 6.629499 6 C py 185 6.309696 7 C px
215 -6.113810 8 C py 243 -5.656780 9 C px
43 4.978852 2 C s 184 4.652451 7 C s
156 4.555346 6 C px 126 3.937577 5 C s
Vector 199 Occ=0.000000D+00 E= 1.486142D+00
MO Center= 6.1D-01, -1.7D-01, -6.9D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.352192 5 C s 271 -17.198573 10 C s
155 -14.348695 6 C s 68 -11.508625 3 C s
242 10.831802 9 C s 184 10.592806 7 C s
217 -8.514153 8 C s 273 -6.909108 10 C py
130 -6.031584 5 C s 275 5.831733 10 C s
Vector 200 Occ=0.000000D+00 E= 1.493782D+00
MO Center= -2.2D-01, -2.6D-01, 7.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 18.875919 10 C s 130 12.706527 5 C s
126 -11.738757 5 C s 188 -11.348950 7 C s
217 10.714478 8 C s 242 -10.355494 9 C s
155 10.258912 6 C s 213 10.160231 8 C s
68 8.061223 3 C s 131 8.018946 5 C px
Vector 201 Occ=0.000000D+00 E= 1.508663D+00
MO Center= -1.1D+00, -1.1D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.042600 5 C s 39 14.626475 2 C s
43 14.227949 2 C s 271 -12.715715 10 C s
155 -10.722583 6 C s 184 9.908472 7 C s
242 8.639335 9 C s 217 8.197535 8 C s
68 -8.027749 3 C s 213 -6.364375 8 C s
Vector 202 Occ=0.000000D+00 E= 1.529592D+00
MO Center= 2.5D-02, 2.9D-01, 7.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.151548 7 C s 184 -10.709582 7 C s
155 10.079294 6 C s 213 7.653853 8 C s
246 -7.162559 9 C s 190 -6.613341 7 C py
159 6.323454 6 C s 277 6.042147 10 C py
248 -5.998800 9 C py 132 -5.422322 5 C py
Vector 203 Occ=0.000000D+00 E= 1.537190D+00
MO Center= 1.9D+00, 3.9D-01, -1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.468723 8 C s 130 25.493750 5 C s
275 -16.457058 10 C s 159 -14.921790 6 C s
131 12.855861 5 C px 246 -12.863855 9 C s
188 -12.629708 7 C s 218 -12.170309 8 C px
213 -11.046669 8 C s 248 -9.724356 9 C py
Vector 204 Occ=0.000000D+00 E= 1.543877D+00
MO Center= -6.4D-02, -6.6D-01, 6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.077094 9 C s 155 -13.178105 6 C s
271 -13.160708 10 C s 213 -12.661535 8 C s
126 10.473044 5 C s 184 9.594718 7 C s
128 7.701370 5 C py 39 6.581703 2 C s
97 5.825374 4 O s 70 -5.431989 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567048D+00
MO Center= 1.1D+00, 5.0D-01, -1.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.543737 2 C s 246 -7.175296 9 C s
155 6.163635 6 C s 131 5.503131 5 C px
74 4.736852 3 C py 184 -4.740878 7 C s
161 4.213739 6 C py 190 -3.726040 7 C py
73 3.514761 3 C px 188 3.409870 7 C s
Vector 206 Occ=0.000000D+00 E= 1.573161D+00
MO Center= 7.5D-01, 4.6D-01, -6.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.909745 6 C s 43 14.234324 2 C s
246 -12.305623 9 C s 184 -11.015844 7 C s
188 10.338668 7 C s 190 -9.571119 7 C py
74 9.034001 3 C py 217 -8.240928 8 C s
271 -8.170605 10 C s 161 7.726337 6 C py
Vector 207 Occ=0.000000D+00 E= 1.595374D+00
MO Center= -3.6D-01, -2.6D-01, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.663803 2 C s 271 11.930594 10 C s
128 10.217643 5 C py 126 -7.858826 5 C s
131 7.658258 5 C px 159 -6.036792 6 C s
188 -5.448103 7 C s 73 5.376540 3 C px
272 -5.396118 10 C px 39 4.754441 2 C s
Vector 208 Occ=0.000000D+00 E= 1.607681D+00
MO Center= 6.5D-01, 9.7D-02, -3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.850211 2 C s 271 5.893941 10 C s
126 -5.354930 5 C s 128 4.619268 5 C py
131 4.614090 5 C px 73 3.940104 3 C px
74 3.199031 3 C py 159 -3.171701 6 C s
246 -2.873551 9 C s 144 -2.788064 5 C dyz
Vector 209 Occ=0.000000D+00 E= 1.640402D+00
MO Center= -1.6D+00, -8.6D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.757808 2 C s 68 -12.707757 3 C s
126 12.465043 5 C s 217 11.082438 8 C s
35 -8.112635 2 C s 130 7.331910 5 C s
43 -6.343312 2 C s 155 -6.051839 6 C s
58 -5.973158 2 C dzz 97 -5.948595 4 O s
Vector 210 Occ=0.000000D+00 E= 1.693133D+00
MO Center= 2.0D-01, 3.4D-02, 3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.189473 5 C s 39 6.609403 2 C s
188 -5.131384 7 C s 155 4.556781 6 C s
130 4.345560 5 C s 218 -4.308570 8 C px
277 -4.320172 10 C py 69 4.278385 3 C px
72 3.688650 3 C s 159 -3.693892 6 C s
Vector 211 Occ=0.000000D+00 E= 1.701638D+00
MO Center= 1.7D-01, 1.5D-01, 2.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.633271 5 C s 43 -12.387384 2 C s
130 8.461675 5 C s 68 -8.109082 3 C s
271 -7.359532 10 C s 69 -7.056791 3 C px
155 -7.078679 6 C s 184 6.860743 7 C s
242 6.216157 9 C s 213 -6.148723 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742509D+00
MO Center= 1.3D+00, 3.9D-01, -8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.937801 2 C s 188 -3.865681 7 C s
246 3.671059 9 C s 219 3.547644 8 C py
247 3.100936 9 C px 43 2.990785 2 C s
242 2.979202 9 C s 273 -2.863102 10 C py
352 -2.837975 17 H s 362 -2.810387 18 H s
Vector 213 Occ=0.000000D+00 E= 1.781628D+00
MO Center= 1.5D-01, -4.4D-01, 3.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.348842 2 C s 271 -10.143656 10 C s
127 6.332915 5 C px 242 5.480186 9 C s
126 5.140381 5 C s 128 -4.971275 5 C py
70 4.826212 3 C py 273 -4.503793 10 C py
35 -3.234797 2 C s 68 -3.075233 3 C s
Vector 214 Occ=0.000000D+00 E= 1.800267D+00
MO Center= -2.0D+00, -1.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.826353 5 C s 271 -2.178951 10 C s
68 -1.756288 3 C s 142 -1.622187 5 C dxz
242 1.417833 9 C s 86 -1.305012 3 C dyz
84 -1.265481 3 C dxz 113 1.159463 4 O dxz
289 1.104207 10 C dyz 28 -1.012758 1 O dyz
Vector 215 Occ=0.000000D+00 E= 1.876671D+00
MO Center= 1.5D+00, 7.4D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.447214 2 C s 43 4.827579 2 C s
246 -4.531753 9 C s 185 3.789572 7 C px
215 -3.770580 8 C py 128 3.672930 5 C py
69 3.458940 3 C px 199 3.390907 7 C dxy
141 -3.231584 5 C dxy 131 3.206534 5 C px
Vector 216 Occ=0.000000D+00 E= 1.896799D+00
MO Center= -2.1D+00, -8.0D-01, 2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.558700 2 C dyz 84 1.816592 3 C dxz
302 -1.606011 12 H s 142 1.451031 5 C dxz
312 1.379452 13 H s 28 -1.370363 1 O dyz
155 1.375666 6 C s 86 1.035564 3 C dyz
115 -1.000542 4 O dyz 42 -0.969823 2 C pz
Vector 217 Occ=0.000000D+00 E= 1.921121D+00
MO Center= -6.6D-01, 1.6D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.851754 2 C s 155 -7.900639 6 C s
184 6.745127 7 C s 170 -5.354425 6 C dxy
127 4.582880 5 C px 213 -4.476631 8 C s
35 -3.895982 2 C s 199 -3.719007 7 C dxy
156 -3.682495 6 C px 69 3.659929 3 C px
Vector 218 Occ=0.000000D+00 E= 1.963171D+00
MO Center= -2.2D+00, -7.3D-01, 2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.772563 2 C dxz 86 -1.275464 3 C dyz
26 1.197171 1 O dxz 39 1.125196 2 C s
68 -1.097692 3 C s 43 -1.087760 2 C s
28 1.032959 1 O dyz 144 1.036718 5 C dyz
126 0.968311 5 C s 13 0.963358 1 O pz
Vector 219 Occ=0.000000D+00 E= 1.983241D+00
MO Center= 2.3D+00, 7.6D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.627795 8 C s 217 6.498961 8 C s
242 -4.624051 9 C s 257 -4.110926 9 C dxy
228 -3.961993 8 C dxy 244 -3.170044 9 C py
275 -3.126554 10 C s 230 2.931774 8 C dyy
72 -2.855251 3 C s 199 -2.351988 7 C dxy
Vector 220 Occ=0.000000D+00 E= 1.999527D+00
MO Center= 1.8D+00, 7.7D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.312687 7 C s 39 -4.501808 2 C s
43 -4.226330 2 C s 198 3.539394 7 C dxx
155 -3.511045 6 C s 286 -3.448776 10 C dxy
213 -3.409787 8 C s 159 2.976571 6 C s
217 -2.882698 8 C s 230 -2.811872 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.037224D+00
MO Center= 8.9D-01, 1.6D-01, -3.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.767985 9 C s 184 8.020776 7 C s
213 -7.373546 8 C s 271 -7.184673 10 C s
155 -6.999834 6 C s 126 5.404255 5 C s
257 5.262545 9 C dxy 286 4.796324 10 C dxy
127 4.404087 5 C px 214 3.922423 8 C px
Vector 222 Occ=0.000000D+00 E= 2.093317D+00
MO Center= 3.3D-01, 1.3D-01, 1.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.811654 9 C s 213 -7.029205 8 C s
184 6.788553 7 C s 267 -6.746733 10 C s
39 -6.542218 2 C s 68 6.492205 3 C s
140 6.308733 5 C dxx 151 -5.946370 6 C s
169 -5.924716 6 C dxx 155 -5.607997 6 C s
Vector 223 Occ=0.000000D+00 E= 2.137233D+00
MO Center= -1.2D+00, -3.6D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.375402 5 C dxy 43 -4.661462 2 C s
83 4.218912 3 C dxy 69 -3.207332 3 C px
170 3.167072 6 C dxy 362 2.942423 18 H s
292 -2.799455 11 H s 288 -2.462316 10 C dyy
246 2.398449 9 C s 151 -2.163619 6 C s
Vector 224 Occ=0.000000D+00 E= 2.154822D+00
MO Center= -2.1D+00, -8.0D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.864094 2 C dxz 84 -1.663416 3 C dxz
26 1.623629 1 O dxz 86 1.600813 3 C dyz
302 1.566119 12 H s 312 -1.355380 13 H s
246 1.263848 9 C s 130 -1.141106 5 C s
72 -1.108885 3 C s 115 1.069068 4 O dyz
Vector 225 Occ=0.000000D+00 E= 2.208864D+00
MO Center= -1.0D-01, -2.5D-01, 5.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.548678 6 C dxy 155 7.404056 6 C s
126 -6.785740 5 C s 184 -6.019664 7 C s
143 -5.672723 5 C dyy 322 5.276850 14 H s
285 5.118533 10 C dxx 10 -4.843650 1 O s
271 4.865159 10 C s 213 4.471541 8 C s
Vector 226 Occ=0.000000D+00 E= 2.226893D+00
MO Center= -1.6D+00, -8.3D-01, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.157915 2 C s 130 -7.378895 5 C s
217 -5.624657 8 C s 74 5.500006 3 C py
10 -5.022240 1 O s 362 -4.991073 18 H s
288 4.930329 10 C dyy 170 -4.856087 6 C dxy
271 -4.655722 10 C s 140 -4.466530 5 C dxx
Vector 227 Occ=0.000000D+00 E= 2.289067D+00
MO Center= 8.3D-01, 5.5D-01, -3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.827217 7 C dyy 332 -11.398509 15 H s
184 -9.329887 7 C s 227 -8.998813 8 C dxx
180 8.422121 7 C s 342 8.355847 16 H s
322 7.518081 14 H s 170 6.978159 6 C dxy
213 6.868001 8 C s 209 -6.181316 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306143D+00
MO Center= 9.2D-01, -1.9D-01, -6.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.081238 9 C dxy 352 13.306643 17 H s
242 12.282416 9 C s 213 -12.036689 8 C s
227 11.825728 8 C dxx 342 -11.797408 16 H s
362 -8.998697 18 H s 288 8.579069 10 C dyy
238 -8.437590 9 C s 271 -7.930953 10 C s
Vector 229 Occ=0.000000D+00 E= 2.363639D+00
MO Center= -1.7D+00, -8.4D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.810524 8 C s 257 -7.064845 9 C dxy
217 -7.015025 8 C s 170 6.893259 6 C dxy
332 -6.727927 15 H s 201 6.628092 7 C dyy
342 6.616627 16 H s 184 -6.512639 7 C s
227 -6.526009 8 C dxx 126 -6.478335 5 C s
Vector 230 Occ=0.000000D+00 E= 2.428954D+00
MO Center= -1.9D+00, -1.1D+00, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.861742 1 O s 39 -7.173020 2 C s
292 -6.434976 11 H s 271 6.238012 10 C s
257 -5.449892 9 C dxy 352 -4.688369 17 H s
288 -4.573831 10 C dyy 362 4.407006 18 H s
70 -4.373669 3 C py 83 -4.122489 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.602127D+00
MO Center= -1.8D+00, 4.4D-01, 2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.369398 4 O s 70 -6.348847 3 C py
271 5.371999 10 C s 128 4.936999 5 C py
69 4.520315 3 C px 101 4.452290 4 O s
98 4.306759 4 O px 68 -3.959826 3 C s
99 -3.204249 4 O py 64 -2.948704 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611503D+00
MO Center= 3.2D-01, -8.2D-02, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.369947 4 O s 43 -1.960399 2 C s
74 -1.598712 3 C py 302 -1.591370 12 H s
312 1.452007 13 H s 70 -1.424714 3 C py
271 1.069895 10 C s 99 -1.059479 4 O py
101 1.061329 4 O s 42 -1.052291 2 C pz
Vector 233 Occ=0.000000D+00 E= 2.630558D+00
MO Center= -1.2D+00, 3.7D-01, 1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.977320 2 C s 74 8.130310 3 C py
141 -5.825261 5 C dxy 97 -5.740453 4 O s
170 -5.647127 6 C dxy 73 5.384106 3 C px
130 -4.817540 5 C s 322 -4.518253 14 H s
332 4.237232 15 H s 82 4.208677 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.658033D+00
MO Center= 3.4D-01, -3.7D-01, -9.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 2.015356 12 H s 43 -1.643476 2 C s
312 -1.630399 13 H s 46 -1.377971 2 C pz
42 1.262496 2 C pz 141 1.188191 5 C dxy
74 -1.159832 3 C py 304 -1.106639 12 H s
97 1.024869 4 O s 314 1.009159 13 H s
Vector 235 Occ=0.000000D+00 E= 2.766700D+00
MO Center= -1.7D+00, -7.9D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.260545 8 C s 72 6.027743 3 C s
246 -5.860433 9 C s 276 4.607036 10 C px
130 3.672308 5 C s 160 3.468653 6 C px
188 -3.314870 7 C s 131 3.171218 5 C px
73 3.095508 3 C px 161 3.048044 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782846D+00
MO Center= 2.1D+00, 6.6D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.179993 7 C pz 241 -1.177480 9 C pz
179 -0.873499 7 C pz 237 0.873411 9 C pz
231 -0.719217 8 C dyz 287 0.416220 10 C dxz
217 0.401683 8 C s 171 -0.367405 6 C dxz
144 -0.363819 5 C dyz 72 -0.352937 3 C s
Vector 237 Occ=0.000000D+00 E= 2.790623D+00
MO Center= 2.1D+00, 6.1D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375315 8 C pz 208 -1.006264 8 C pz
270 -0.767503 10 C pz 154 -0.707335 6 C pz
46 -0.574598 2 C pz 266 0.565165 10 C pz
304 -0.553341 12 H s 200 -0.541161 7 C dxz
314 0.529146 13 H s 43 -0.520245 2 C s
Vector 238 Occ=0.000000D+00 E= 2.815832D+00
MO Center= 1.5D+00, 4.2D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.491861 2 C s 68 4.867807 3 C s
127 4.603537 5 C px 126 -4.274112 5 C s
352 -3.840548 17 H s 131 3.350376 5 C px
332 -3.235838 15 H s 69 2.952509 3 C px
246 -2.884528 9 C s 217 -2.354037 8 C s
Vector 239 Occ=0.000000D+00 E= 2.825839D+00
MO Center= -8.0D-02, -3.6D-01, 7.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.049183 3 C pz 126 1.050900 5 C s
68 -1.002005 3 C s 127 -0.856065 5 C px
57 -0.845562 2 C dyz 312 0.823206 13 H s
84 -0.809078 3 C dxz 270 0.805078 10 C pz
69 -0.728193 3 C px 125 0.731484 5 C pz
Vector 240 Occ=0.000000D+00 E= 2.855534D+00
MO Center= 4.5D-01, 3.4D-01, 8.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.093169 6 C pz 68 -0.876434 3 C s
270 -0.865446 10 C pz 302 -0.841531 12 H s
84 -0.814989 3 C dxz 144 -0.812975 5 C dyz
312 0.804810 13 H s 150 -0.775349 6 C pz
126 0.705571 5 C s 133 0.696008 5 C pz
Vector 241 Occ=0.000000D+00 E= 2.896069D+00
MO Center= 1.2D+00, 3.5D-01, -8.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.072777 7 C s 43 3.648427 2 C s
362 -3.601480 18 H s 322 3.088078 14 H s
332 3.011023 15 H s 246 -2.694673 9 C s
352 -2.574273 17 H s 273 -2.234289 10 C py
130 -1.902492 5 C s 219 -1.826641 8 C py
Vector 242 Occ=0.000000D+00 E= 2.902112D+00
MO Center= 1.9D-01, 2.6D-01, 3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.222199 3 C pz 125 -0.960052 5 C pz
217 -0.942157 8 C s 63 -0.822213 3 C pz
43 0.754246 2 C s 276 0.714492 10 C px
71 -0.697502 3 C pz 246 -0.685796 9 C s
72 0.669230 3 C s 121 0.670266 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987462D+00
MO Center= 1.1D+00, 3.5D-01, -8.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.584211 2 C s 271 -4.535688 10 C s
342 4.381348 16 H s 126 3.752158 5 C s
213 3.698345 8 C s 214 -3.708970 8 C px
127 3.610860 5 C px 273 -3.461210 10 C py
155 -3.336371 6 C s 131 3.207097 5 C px
Vector 244 Occ=0.000000D+00 E= 3.009712D+00
MO Center= 6.4D-01, 9.3D-02, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.075408 10 C s 242 -4.393016 9 C s
43 -4.137150 2 C s 97 3.346325 4 O s
352 -2.545108 17 H s 288 -2.427098 10 C dyy
213 2.389447 8 C s 68 -2.360561 3 C s
362 2.227593 18 H s 140 2.101212 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.053292D+00
MO Center= 9.5D-01, 1.3D-01, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.441833 13 H s 42 -1.139793 2 C pz
246 1.037672 9 C s 130 -1.009304 5 C s
39 -0.960570 2 C s 242 0.860903 9 C s
72 -0.826872 3 C s 71 0.793878 3 C pz
67 -0.760708 3 C pz 131 -0.739418 5 C px
Vector 246 Occ=0.000000D+00 E= 3.055829D+00
MO Center= 1.2D+00, 5.1D-01, -6.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.777485 7 C dxz 225 0.746142 8 C dyz
165 -0.683023 6 C dxz 39 0.661956 2 C s
302 -0.657051 12 H s 72 0.647216 3 C s
254 -0.600370 9 C dyz 281 0.592545 10 C dxz
246 -0.570614 9 C s 141 -0.560780 5 C dxy
Vector 247 Occ=0.000000D+00 E= 3.063786D+00
MO Center= 1.2D+00, 4.0D-01, -7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.428808 6 C s 184 -5.862873 7 C s
242 4.567636 9 C s 322 4.442755 14 H s
186 3.925218 7 C py 332 -3.871542 15 H s
352 3.426294 17 H s 157 -3.401633 6 C py
97 3.329391 4 O s 156 3.257527 6 C px
Vector 248 Occ=0.000000D+00 E= 3.067192D+00
MO Center= 1.5D-01, -4.1D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.699656 18 H s 126 -2.378041 5 C s
68 -2.281392 3 C s 271 2.191162 10 C s
288 -2.179879 10 C dyy 267 -2.129341 10 C s
242 -1.976474 9 C s 127 -1.960583 5 C px
73 1.844205 3 C px 141 -1.819751 5 C dxy
Vector 249 Occ=0.000000D+00 E= 3.105980D+00
MO Center= -3.0D-01, -6.4D-02, 8.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.671819 2 C s 97 4.162442 4 O s
213 3.688291 8 C s 39 3.420703 2 C s
342 3.168078 16 H s 74 2.940483 3 C py
352 -2.917051 17 H s 214 -2.720626 8 C px
101 -2.679303 4 O s 159 -2.613750 6 C s
Vector 250 Occ=0.000000D+00 E= 3.131224D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.924484 5 C pz 212 -0.887465 8 C pz
270 -0.842730 10 C pz 202 -0.823388 7 C dyz
241 0.827372 9 C pz 183 0.817012 7 C pz
154 -0.782607 6 C pz 289 -0.759548 10 C dyz
229 0.701496 8 C dxz 260 0.673070 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169353D+00
MO Center= 7.1D-01, 1.5D-01, -1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.550665 10 C s 184 -4.075313 7 C s
127 -3.773544 5 C px 43 3.571750 2 C s
242 -3.281724 9 C s 69 -3.209098 3 C px
10 2.688226 1 O s 130 -2.563382 5 C s
39 -2.429409 2 C s 155 2.191293 6 C s
Vector 252 Occ=0.000000D+00 E= 3.189419D+00
MO Center= -1.2D+00, -1.4D+00, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.808324 2 C dyz 312 1.743919 13 H s
302 -1.712098 12 H s 42 -1.258909 2 C pz
51 -1.133187 2 C dyz 43 1.035595 2 C s
55 -0.879283 2 C dxz 217 -0.834854 8 C s
46 0.825563 2 C pz 246 -0.756395 9 C s
Vector 253 Occ=0.000000D+00 E= 3.204972D+00
MO Center= -4.0D-01, -2.6D-01, 7.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.542057 2 C s 10 6.052527 1 O s
39 -4.188770 2 C s 14 -4.035677 1 O s
217 -3.565101 8 C s 155 -3.017372 6 C s
130 -2.486956 5 C s 213 -2.071924 8 C s
74 2.013144 3 C py 302 2.015618 12 H s
Vector 254 Occ=0.000000D+00 E= 3.228213D+00
MO Center= -1.6D+00, 1.9D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.470442 4 O s 10 -3.290432 1 O s
213 -2.959669 8 C s 101 -2.726044 4 O s
116 -2.507650 4 O dzz 114 -2.390924 4 O dyy
111 -2.329403 4 O dxx 72 2.303483 3 C s
155 -2.212798 6 C s 246 -2.084510 9 C s
Vector 255 Occ=0.000000D+00 E= 3.269764D+00
MO Center= 9.4D-01, 1.9D-01, -4.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.518558 10 C s 217 3.874970 8 C s
126 -3.583825 5 C s 97 -2.798404 4 O s
213 2.794095 8 C s 242 -2.349033 9 C s
288 -2.028656 10 C dyy 362 2.023133 18 H s
275 -1.954422 10 C s 352 -1.910123 17 H s
Vector 256 Occ=0.000000D+00 E= 3.275970D+00
MO Center= 1.2D+00, 4.4D-01, -7.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.476443 8 C s 271 3.740423 10 C s
184 -3.292504 7 C s 242 -3.199551 9 C s
126 -2.579467 5 C s 97 -2.201812 4 O s
275 -2.124263 10 C s 213 1.800430 8 C s
248 -1.651465 9 C py 288 -1.657437 10 C dyy
Vector 257 Occ=0.000000D+00 E= 3.284126D+00
MO Center= 1.6D+00, 4.1D-01, -9.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.469566 7 C s 39 4.186644 2 C s
130 3.651572 5 C s 217 3.379427 8 C s
242 -3.039805 9 C s 10 -2.486068 1 O s
246 -2.249810 9 C s 131 2.070384 5 C px
272 1.833409 10 C px 72 1.802381 3 C s
Vector 258 Occ=0.000000D+00 E= 3.294103D+00
MO Center= 1.6D+00, 2.2D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.587798 2 C s 184 -2.855635 7 C s
242 -2.537421 9 C s 126 2.429054 5 C s
217 2.420624 8 C s 130 2.373300 5 C s
10 -1.938802 1 O s 127 1.665096 5 C px
272 1.630742 10 C px 273 -1.461012 10 C py
Vector 259 Occ=0.000000D+00 E= 3.314820D+00
MO Center= 6.5D-01, 3.1D-01, -1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.895385 3 C dyz 138 0.867613 5 C dyz
225 -0.835298 8 C dyz 57 0.656820 2 C dyz
167 -0.658619 6 C dyz 173 0.619641 6 C dyz
289 0.579866 10 C dyz 144 -0.569783 5 C dyz
202 -0.526193 7 C dyz 260 -0.468537 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.322739D+00
MO Center= 4.7D-01, 8.4D-02, -6.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.162741 9 C s 10 5.064832 1 O s
126 3.690895 5 C s 39 -3.279476 2 C s
184 3.087261 7 C s 246 2.941325 9 C s
70 -2.918926 3 C py 14 -2.711452 1 O s
215 -2.280925 8 C py 69 -2.198557 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355499D+00
MO Center= 5.3D-01, 1.2D-01, -6.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.062300 3 C dxz 84 -0.795494 3 C dxz
194 -0.773796 7 C dxz 281 0.711525 10 C dxz
42 -0.656777 2 C pz 136 -0.645290 5 C dxz
283 -0.606830 10 C dyz 252 -0.589414 9 C dxz
271 0.580966 10 C s 142 0.543667 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.365429D+00
MO Center= 1.1D+00, 2.0D-01, -6.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.071232 1 O s 43 2.550497 2 C s
131 2.083799 5 C px 155 -1.974204 6 C s
14 -1.465113 1 O s 247 1.420217 9 C px
40 1.328599 2 C px 188 -1.265545 7 C s
72 1.202451 3 C s 159 -1.174630 6 C s
Vector 263 Occ=0.000000D+00 E= 3.377747D+00
MO Center= 1.8D+00, 6.3D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.496036 10 C s 155 -6.727482 6 C s
128 5.457690 5 C py 188 3.792841 7 C s
157 3.771409 6 C py 273 3.416084 10 C py
186 -3.132231 7 C py 246 -3.035774 9 C s
190 -2.859194 7 C py 243 2.728431 9 C px
Vector 264 Occ=0.000000D+00 E= 3.398051D+00
MO Center= 7.2D-01, 6.9D-02, 1.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.455403 10 C s 217 -3.807087 8 C s
131 -3.712276 5 C px 130 -3.499587 5 C s
242 -3.293752 9 C s 126 3.211970 5 C s
39 -2.905761 2 C s 127 -2.360621 5 C px
155 2.284626 6 C s 213 -2.201804 8 C s
Vector 265 Occ=0.000000D+00 E= 3.401393D+00
MO Center= 6.9D-01, 1.6D-01, -5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.566981 8 C s 130 4.265155 5 C s
271 -3.841712 10 C s 127 3.699369 5 C px
273 -3.164677 10 C py 218 -2.899233 8 C px
126 2.515604 5 C s 188 -2.363136 7 C s
131 2.231324 5 C px 242 2.189937 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403417D+00
MO Center= 5.9D-01, 1.6D-01, -1.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.773664 5 C s 213 -3.234964 8 C s
43 -2.808604 2 C s 217 2.401328 8 C s
273 -2.362548 10 C py 218 -2.093727 8 C px
322 -2.099693 14 H s 127 2.076184 5 C px
342 2.037450 16 H s 130 1.624666 5 C s
Vector 267 Occ=0.000000D+00 E= 3.435401D+00
MO Center= 1.2D-01, 8.3D-02, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.384282 9 C s 213 4.004407 8 C s
43 -3.529577 2 C s 130 3.514148 5 C s
10 -3.377191 1 O s 244 -2.433882 9 C py
362 2.430082 18 H s 161 2.149515 6 C py
156 -2.071404 6 C px 217 2.035332 8 C s
Vector 268 Occ=0.000000D+00 E= 3.454199D+00
MO Center= -7.9D-02, -2.3D-01, 6.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.174822 3 C dxz 86 -1.150573 3 C dyz
78 1.141386 3 C dxz 302 -1.040875 12 H s
42 -1.005843 2 C pz 129 0.956273 5 C pz
68 0.894290 3 C s 38 -0.801123 2 C pz
283 0.783010 10 C dyz 80 0.765872 3 C dyz
Vector 269 Occ=0.000000D+00 E= 3.465792D+00
MO Center= -3.0D-01, -7.2D-01, 7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.396356 8 C s 43 7.159518 2 C s
39 6.223051 2 C s 68 -5.836729 3 C s
130 -5.793930 5 C s 155 3.870939 6 C s
276 3.618493 10 C px 188 3.446006 7 C s
70 3.334527 3 C py 41 2.904460 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493263D+00
MO Center= 8.6D-01, -4.0D-02, -4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.512715 7 C s 213 -7.243827 8 C s
271 -6.760655 10 C s 126 4.965952 5 C s
39 4.372388 2 C s 257 4.087702 9 C dxy
68 -4.050843 3 C s 352 4.007417 17 H s
130 3.841357 5 C s 242 3.655140 9 C s
Vector 271 Occ=0.000000D+00 E= 3.498726D+00
MO Center= 1.1D+00, 8.7D-02, -6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.836894 5 C s 246 -3.869523 9 C s
72 3.549007 3 C s 127 3.320872 5 C px
217 2.995376 8 C s 271 -2.997430 10 C s
68 2.793905 3 C s 188 -2.799543 7 C s
277 -2.733364 10 C py 242 2.690214 9 C s
Vector 272 Occ=0.000000D+00 E= 3.534188D+00
MO Center= 9.0D-01, 2.2D-01, -3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.114406 10 C s 38 1.045909 2 C pz
57 -1.049523 2 C dyz 302 0.926115 12 H s
128 -0.878573 5 C py 260 0.798677 9 C dyz
312 -0.774106 13 H s 171 0.760672 6 C dxz
254 -0.763179 9 C dyz 165 -0.741961 6 C dxz
Vector 273 Occ=0.000000D+00 E= 3.537871D+00
MO Center= 1.4D+00, 2.8D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.379532 10 C s 242 -1.918970 9 C s
128 1.873023 5 C py 126 -1.802565 5 C s
213 1.654640 8 C s 184 -1.622198 7 C s
352 -1.467447 17 H s 68 1.438024 3 C s
188 -1.242735 7 C s 267 -1.218777 10 C s
Vector 274 Occ=0.000000D+00 E= 3.547877D+00
MO Center= 6.7D-01, 7.1D-02, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.916646 10 C s 126 -4.804572 5 C s
128 4.381774 5 C py 242 -4.162607 9 C s
10 3.761617 1 O s 68 3.491547 3 C s
184 -3.323595 7 C s 352 -3.097950 17 H s
213 2.932427 8 C s 267 -2.899405 10 C s
Vector 275 Occ=0.000000D+00 E= 3.565250D+00
MO Center= 4.7D-01, -3.6D-01, 4.8D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.029511 2 C pz 312 -1.978481 13 H s
302 1.785306 12 H s 57 -1.545979 2 C dyz
242 -1.358551 9 C s 213 1.343405 8 C s
42 1.317740 2 C pz 155 1.173111 6 C s
126 -1.100562 5 C s 43 0.931396 2 C s
Vector 276 Occ=0.000000D+00 E= 3.575149D+00
MO Center= 3.2D-01, 8.0D-02, 2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.308884 9 C s 126 4.844855 5 C s
213 -4.748183 8 C s 155 -4.445791 6 C s
43 -4.214798 2 C s 332 3.638739 15 H s
131 -3.580557 5 C px 271 -3.455843 10 C s
72 -3.088809 3 C s 180 -2.941731 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587891D+00
MO Center= 7.4D-01, 5.5D-02, -2.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.827770 6 C s 126 -1.811773 5 C s
128 -1.698520 5 C py 312 -1.549891 13 H s
184 -1.413955 7 C s 242 -1.397229 9 C s
213 1.376173 8 C s 144 1.329087 5 C dyz
38 1.127796 2 C pz 138 -1.120890 5 C dyz
Vector 278 Occ=0.000000D+00 E= 3.605631D+00
MO Center= 7.4D-01, 3.6D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.168496 6 C s 128 -7.450923 5 C py
97 -5.291613 4 O s 126 -4.256551 5 C s
170 4.197053 6 C dxy 184 -3.883429 7 C s
362 3.675249 18 H s 70 3.429241 3 C py
157 -2.952891 6 C py 271 -2.885014 10 C s
Vector 279 Occ=0.000000D+00 E= 3.613070D+00
MO Center= 7.5D-01, 6.2D-02, -2.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.945371 7 C s 213 -3.841714 8 C s
126 -3.352237 5 C s 271 3.245949 10 C s
39 -3.123213 2 C s 128 2.758947 5 C py
70 -2.527203 3 C py 155 -2.319983 6 C s
83 -2.064867 3 C dxy 40 -1.869576 2 C px
Vector 280 Occ=0.000000D+00 E= 3.620835D+00
MO Center= 6.7D-01, 2.6D-01, -1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.774359 7 C s 213 -2.776863 8 C s
126 -2.379389 5 C s 271 2.121807 10 C s
39 -1.989280 2 C s 128 1.746558 5 C py
83 -1.543297 3 C dxy 155 -1.488823 6 C s
70 -1.420896 3 C py 302 1.361028 12 H s
Vector 281 Occ=0.000000D+00 E= 3.630787D+00
MO Center= -7.2D-01, -5.5D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.894248 2 C dxz 42 2.317469 2 C pz
302 2.156266 12 H s 312 -1.891078 13 H s
126 -1.771275 5 C s 38 1.714085 2 C pz
86 1.559667 3 C dyz 155 1.252823 6 C s
49 -1.140681 2 C dxz 43 1.088961 2 C s
Vector 282 Occ=0.000000D+00 E= 3.670739D+00
MO Center= -8.5D-01, -8.2D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.724398 10 C s 155 3.513751 6 C s
242 -3.415617 9 C s 332 -3.365222 15 H s
342 3.154817 16 H s 201 2.850592 7 C dyy
227 -2.741646 8 C dxx 39 -2.717889 2 C s
127 -2.699573 5 C px 257 -2.666420 9 C dxy
Vector 283 Occ=0.000000D+00 E= 3.701248D+00
MO Center= 1.1D+00, 3.4D-01, -6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.519699 8 C s 242 -5.595202 9 C s
39 -4.846496 2 C s 217 -4.796240 8 C s
184 -3.666978 7 C s 271 3.605594 10 C s
130 -3.225761 5 C s 155 2.912014 6 C s
246 2.757159 9 C s 244 -2.678675 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713710D+00
MO Center= 9.1D-01, 2.7D-01, -3.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.361100 8 C s 142 2.293380 5 C dxz
155 -1.935192 6 C s 213 -1.734074 8 C s
289 -1.686735 10 C dyz 126 1.598139 5 C s
184 1.522903 7 C s 202 -1.335066 7 C dyz
229 1.280552 8 C dxz 136 -1.215585 5 C dxz
Vector 285 Occ=0.000000D+00 E= 3.721531D+00
MO Center= 3.8D-01, -1.9D-01, 5.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.987741 8 C s 68 3.573925 3 C s
155 -3.287817 6 C s 246 2.694597 9 C s
199 -2.567493 7 C dxy 127 2.403335 5 C px
126 2.377815 5 C s 72 -2.036386 3 C s
272 2.015778 10 C px 184 1.889817 7 C s
Vector 286 Occ=0.000000D+00 E= 3.741246D+00
MO Center= -3.7D-01, -3.0D-01, 9.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.666253 3 C s 43 6.898911 2 C s
155 -6.430440 6 C s 127 5.718787 5 C px
184 5.695621 7 C s 213 -5.416226 8 C s
242 4.998327 9 C s 271 -4.216886 10 C s
69 3.534794 3 C px 159 -3.228110 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750750D+00
MO Center= 1.0D+00, 3.0D-01, -5.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.146476 5 C s 155 -2.806850 6 C s
184 2.570136 7 C s 213 -2.549633 8 C s
242 2.398127 9 C s 144 -1.954169 5 C dyz
271 -1.938657 10 C s 257 -1.683288 9 C dxy
43 -1.267311 2 C s 231 1.268774 8 C dyz
Vector 288 Occ=0.000000D+00 E= 3.766278D+00
MO Center= 3.6D-01, 2.8D-03, -5.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.134262 5 C s 184 10.211618 7 C s
155 -10.067732 6 C s 213 -9.939434 8 C s
242 9.854407 9 C s 271 -8.763321 10 C s
257 -7.557638 9 C dxy 43 -6.015853 2 C s
170 5.266316 6 C dxy 186 -5.037255 7 C py
Vector 289 Occ=0.000000D+00 E= 3.777345D+00
MO Center= 7.7D-01, 1.3D-02, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.045883 6 C s 188 -5.847197 7 C s
68 -5.390762 3 C s 128 -5.233185 5 C py
246 5.178095 9 C s 219 5.113219 8 C py
39 4.753902 2 C s 184 -4.195205 7 C s
43 4.055011 2 C s 242 -3.868539 9 C s
Vector 290 Occ=0.000000D+00 E= 3.821601D+00
MO Center= -2.7D+00, -1.0D+00, 2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.838758 5 C s 184 -1.749660 7 C s
43 1.694561 2 C s 155 1.690190 6 C s
242 -1.597125 9 C s 213 1.477430 8 C s
271 1.230226 10 C s 39 1.211010 2 C s
217 1.161947 8 C s 257 1.147019 9 C dxy
Vector 291 Occ=0.000000D+00 E= 3.842384D+00
MO Center= -1.2D-01, 5.4D-02, 7.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.302745 8 C s 68 -5.900777 3 C s
184 -4.781455 7 C s 242 -4.064556 9 C s
159 -3.835863 6 C s 72 -3.788318 3 C s
213 3.730886 8 C s 275 -3.536925 10 C s
155 3.499974 6 C s 43 2.982705 2 C s
Vector 292 Occ=0.000000D+00 E= 3.864936D+00
MO Center= 3.5D-01, 3.1D-02, 1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -17.104302 10 C s 126 15.615351 5 C s
213 -13.865650 8 C s 242 13.756695 9 C s
184 13.509070 7 C s 155 -12.965896 6 C s
127 9.476181 5 C px 273 -7.738277 10 C py
257 -6.907077 9 C dxy 214 6.162698 8 C px
Vector 293 Occ=0.000000D+00 E= 3.906955D+00
MO Center= -6.2D-01, -1.4D+00, 3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.875924 10 C s 242 -1.337602 9 C s
213 1.241627 8 C s 127 -0.957588 5 C px
184 -0.938607 7 C s 126 -0.930107 5 C s
273 0.792296 10 C py 57 0.738466 2 C dyz
43 -0.713991 2 C s 217 0.605968 8 C s
Vector 294 Occ=0.000000D+00 E= 3.937955D+00
MO Center= 2.3D+00, 7.3D-01, -1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.712621 16 H pz 43 0.626823 2 C s
350 -0.572942 16 H pz 337 0.558951 15 H pz
217 -0.555585 8 C s 223 -0.538228 8 C dxz
357 0.487015 17 H pz 57 0.476252 2 C dyz
229 0.461826 8 C dxz 73 0.449621 3 C px
Vector 295 Occ=0.000000D+00 E= 3.951539D+00
MO Center= -3.0D-01, -1.1D+00, 6.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.885774 2 C s 57 0.688949 2 C dyz
306 -0.587178 12 H py 302 -0.574879 12 H s
316 0.565933 13 H py 169 0.544953 6 C dxx
322 -0.532253 14 H s 39 0.505528 2 C s
286 -0.507309 10 C dxy 84 0.498348 3 C dxz
Vector 296 Occ=0.000000D+00 E= 3.968255D+00
MO Center= 1.0D+00, 4.2D-01, -6.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.457363 5 C dxy 128 2.963481 5 C py
272 -2.935209 10 C px 286 -2.932056 10 C dxy
201 2.819297 7 C dyy 157 2.798980 6 C py
246 2.612468 9 C s 242 2.598457 9 C s
243 -2.560417 9 C px 332 -2.364382 15 H s
Vector 297 Occ=0.000000D+00 E= 3.978060D+00
MO Center= 1.7D+00, 6.0D-01, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.466022 10 C s 126 -2.164565 5 C s
242 -1.438640 9 C s 141 -1.242756 5 C dxy
130 1.182426 5 C s 188 -1.164620 7 C s
267 -1.162338 10 C s 288 -1.167155 10 C dyy
201 -1.142838 7 C dyy 322 -1.133580 14 H s
Vector 298 Occ=0.000000D+00 E= 3.982982D+00
MO Center= 1.4D-01, -2.6D-01, 5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.747848 10 C s 126 -7.949679 5 C s
39 -4.633767 2 C s 362 4.538556 18 H s
267 -4.279892 10 C s 188 -4.173681 7 C s
288 -4.160130 10 C dyy 130 4.020039 5 C s
83 -3.954058 3 C dxy 68 3.694482 3 C s
Vector 299 Occ=0.000000D+00 E= 3.991810D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.688156 14 H pz 330 -0.645393 14 H pz
229 -0.621512 8 C dxz 357 0.623817 17 H pz
347 -0.608630 16 H pz 360 -0.600256 17 H pz
171 -0.584843 6 C dxz 173 0.584454 6 C dyz
350 0.569727 16 H pz 223 0.532681 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.017117D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.711194 14 H pz 330 -0.659881 14 H pz
337 -0.644211 15 H pz 202 -0.634943 7 C dyz
340 0.636426 15 H pz 187 -0.537116 7 C pz
158 0.530906 6 C pz 347 0.513445 16 H pz
350 -0.505697 16 H pz 216 0.502972 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.039801D+00
MO Center= -1.3D+00, -5.6D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.351841 6 C s 126 -5.998309 5 C s
130 4.664078 5 C s 184 -4.581383 7 C s
68 4.296141 3 C s 246 -4.292824 9 C s
72 3.579927 3 C s 161 2.467487 6 C py
332 -2.408188 15 H s 128 -2.295712 5 C py
Vector 302 Occ=0.000000D+00 E= 4.068632D+00
MO Center= 1.1D-01, -1.4D+00, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -1.677650 17 H s 184 1.607134 7 C s
332 1.605291 15 H s 257 -1.566363 9 C dxy
201 -1.517720 7 C dyy 246 1.400699 9 C s
43 -1.261395 2 C s 242 -1.163177 9 C s
170 -1.151896 6 C dxy 131 -1.143754 5 C px
Vector 303 Occ=0.000000D+00 E= 4.073310D+00
MO Center= 1.0D+00, 3.3D-01, -5.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.215954 2 C s 170 3.494841 6 C dxy
213 -3.323044 8 C s 342 -3.294296 16 H s
209 3.086133 8 C s 322 2.824897 14 H s
155 2.717515 6 C s 227 2.660708 8 C dxx
74 2.396739 3 C py 199 2.333681 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.087022D+00
MO Center= 1.4D+00, 3.2D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.442399 9 C dxy 184 3.403738 7 C s
352 -3.148729 17 H s 332 2.982075 15 H s
201 -2.891142 7 C dyy 141 2.608208 5 C dxy
271 -2.585249 10 C s 180 -2.552030 7 C s
155 2.465205 6 C s 238 2.215834 9 C s
Vector 305 Occ=0.000000D+00 E= 4.112567D+00
MO Center= 7.2D-01, -2.0D-02, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.102509 5 C s 213 -11.534935 8 C s
155 -11.162131 6 C s 184 10.044857 7 C s
242 9.739006 9 C s 271 -7.174244 10 C s
227 5.576755 8 C dxx 342 -5.354477 16 H s
209 4.738269 8 C s 201 -3.970662 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133488D+00
MO Center= 1.0D+00, 3.0D-01, -6.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.768598 6 C s 271 -5.808203 10 C s
184 -5.566039 7 C s 362 -3.911131 18 H s
322 3.774011 14 H s 288 3.389105 10 C dyy
242 3.000545 9 C s 128 -2.881218 5 C py
170 2.623946 6 C dxy 151 -2.435207 6 C s
Vector 307 Occ=0.000000D+00 E= 4.138646D+00
MO Center= 7.0D-01, 3.9D-02, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.562511 5 C dxx 126 -4.259232 5 C s
122 4.017404 5 C s 130 3.863497 5 C s
72 3.696377 3 C s 64 -3.189246 3 C s
155 3.134643 6 C s 271 3.033078 10 C s
288 -3.002075 10 C dyy 322 2.952357 14 H s
Vector 308 Occ=0.000000D+00 E= 4.157450D+00
MO Center= 8.6D-01, 6.4D-01, -4.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.694968 9 C s 213 6.996187 8 C s
271 5.913169 10 C s 184 -5.619908 7 C s
126 -4.126727 5 C s 238 3.859721 9 C s
352 -3.154821 17 H s 246 -2.982962 9 C s
243 2.815062 9 C px 43 2.759506 2 C s
Vector 309 Occ=0.000000D+00 E= 4.205741D+00
MO Center= 1.1D+00, 5.2D-01, -6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.635355 7 C s 242 8.831269 9 C s
271 -8.191696 10 C s 213 -7.137077 8 C s
155 -6.693152 6 C s 217 6.634728 8 C s
130 5.709519 5 C s 180 -4.481204 7 C s
131 3.558497 5 C px 267 3.564090 10 C s
Vector 310 Occ=0.000000D+00 E= 4.214124D+00
MO Center= -2.2D+00, -6.8D-01, 2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.049654 6 C s 271 2.934514 10 C s
242 -2.722112 9 C s 217 -2.570941 8 C s
69 -1.976285 3 C px 275 1.902626 10 C s
184 -1.880574 7 C s 151 -1.819685 6 C s
131 -1.799680 5 C px 288 -1.800346 10 C dyy
Vector 311 Occ=0.000000D+00 E= 4.231984D+00
MO Center= 1.5D+00, 1.8D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.198403 8 C s 126 -4.066330 5 C s
217 -4.021959 8 C s 72 3.125499 3 C s
272 -2.695076 10 C px 97 2.419456 4 O s
185 -2.357247 7 C px 130 2.260095 5 C s
140 2.135969 5 C dxx 198 2.031417 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.236323D+00
MO Center= -2.4D-01, -1.8D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.500266 9 C s 213 -2.822806 8 C s
215 2.400873 8 C py 244 2.403905 9 C py
217 2.321464 8 C s 246 -2.298018 9 C s
257 -2.101253 9 C dxy 43 1.923999 2 C s
159 -1.798562 6 C s 141 1.591984 5 C dxy
Vector 313 Occ=0.000000D+00 E= 4.260488D+00
MO Center= 4.2D-02, -8.7D-02, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.780093 2 C s 215 3.762726 8 C py
242 3.774237 9 C s 244 3.035091 9 C py
155 -2.692228 6 C s 185 -2.703557 7 C px
217 2.406733 8 C s 246 -2.378123 9 C s
273 -1.894821 10 C py 219 -1.685831 8 C py
Vector 314 Occ=0.000000D+00 E= 4.292383D+00
MO Center= -3.9D-01, -1.1D+00, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.519970 8 C s 40 5.233463 2 C px
126 4.165493 5 C s 69 -4.041988 3 C px
10 3.785891 1 O s 242 3.347653 9 C s
215 2.976867 8 C py 185 -2.833181 7 C px
246 -2.752549 9 C s 97 -2.505805 4 O s
Vector 315 Occ=0.000000D+00 E= 4.358025D+00
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.158731 8 C s 342 -3.920524 16 H s
238 -3.830744 9 C s 39 3.811296 2 C s
126 -3.809048 5 C s 242 3.816096 9 C s
230 3.565068 8 C dyy 130 -3.485318 5 C s
180 -3.482399 7 C s 188 3.426210 7 C s
Vector 316 Occ=0.000000D+00 E= 4.393906D+00
MO Center= -3.1D-01, -1.0D+00, 1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.258357 2 C s 128 6.311163 5 C py
272 -5.833159 10 C px 243 -4.121903 9 C px
185 3.897690 7 C px 215 -3.777558 8 C py
242 3.657023 9 C s 126 -3.497659 5 C s
159 -3.377997 6 C s 73 3.223380 3 C px
Vector 317 Occ=0.000000D+00 E= 4.412070D+00
MO Center= 7.3D-01, -2.2D-01, -4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.078648 5 C py 272 -5.922950 10 C px
157 4.882542 6 C py 185 4.884581 7 C px
215 -4.596057 8 C py 156 4.447878 6 C px
243 -4.110947 9 C px 141 3.168911 5 C dxy
244 -2.853881 9 C py 246 2.803844 9 C s
Vector 318 Occ=0.000000D+00 E= 4.475979D+00
MO Center= 1.5D+00, 3.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.135471 17 H s 362 -6.763459 18 H s
170 6.629604 6 C dxy 257 5.783976 9 C dxy
288 5.638382 10 C dyy 322 5.184138 14 H s
155 -4.609536 6 C s 184 4.629338 7 C s
332 -4.523980 15 H s 188 -3.754619 7 C s
Vector 319 Occ=0.000000D+00 E= 4.520987D+00
MO Center= 5.6D-01, 3.5D-01, 4.8D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.498494 5 C s 213 -5.282091 8 C s
180 -5.139994 7 C s 122 -4.731559 5 C s
230 4.661093 8 C dyy 151 4.535663 6 C s
209 4.550537 8 C s 322 -4.525433 14 H s
238 -4.479110 9 C s 143 -4.379804 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.594492D+00
MO Center= 6.0D-01, -4.2D-02, -1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.648646 10 C s 126 -7.188282 5 C s
155 6.927557 6 C s 143 5.761054 5 C dyy
342 5.745028 16 H s 170 -5.433007 6 C dxy
242 -5.457986 9 C s 68 -5.299064 3 C s
227 -4.829643 8 C dxx 184 -4.626569 7 C s
Vector 321 Occ=0.000000D+00 E= 4.691511D+00
MO Center= 1.4D+00, 9.1D-01, -9.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.817050 7 C s 362 2.730208 18 H s
246 -2.141966 9 C s 271 -1.942947 10 C s
288 -1.897981 10 C dyy 332 -1.665824 15 H s
277 1.564840 10 C py 131 1.541663 5 C px
333 -1.500671 15 H s 190 1.377447 7 C py
Vector 322 Occ=0.000000D+00 E= 4.701068D+00
MO Center= 2.0D+00, -1.0D-02, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.249555 5 C s 131 3.355163 5 C px
242 2.584313 9 C s 217 2.429433 8 C s
213 2.296423 8 C s 72 2.277314 3 C s
170 2.224830 6 C dxy 322 2.169450 14 H s
246 -2.128771 9 C s 188 -2.102324 7 C s
Vector 323 Occ=0.000000D+00 E= 4.779955D+00
MO Center= -1.5D-01, -6.2D-01, 7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.257798 2 C s 131 3.728378 5 C px
155 3.498555 6 C s 159 -3.048726 6 C s
74 3.015499 3 C py 73 2.780376 3 C px
271 2.690033 10 C s 246 -2.639958 9 C s
126 -2.445430 5 C s 170 -2.437996 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.957729D+00
MO Center= 2.0D-01, -6.2D-02, 3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.043805 5 C s 43 -3.789405 2 C s
188 -3.467912 7 C s 217 3.418781 8 C s
72 2.828027 3 C s 131 2.542821 5 C px
123 -2.303656 5 C px 126 2.156224 5 C s
73 -1.887028 3 C px 122 -1.861506 5 C s
Vector 325 Occ=0.000000D+00 E= 5.024016D+00
MO Center= -1.6D+00, -1.4D+00, 2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.266124 2 C pz 51 -1.087933 2 C dyz
49 0.831569 2 C dxz 312 -0.708145 13 H s
302 0.667359 12 H s 307 0.662980 12 H pz
313 0.654574 13 H s 43 -0.646501 2 C s
96 0.644829 4 O pz 317 0.647056 13 H pz
Vector 326 Occ=0.000000D+00 E= 5.044573D+00
MO Center= -2.5D+00, -3.2D-01, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.194386 4 O pz 9 0.960857 1 O pz
92 -0.957573 4 O pz 100 -0.803806 4 O pz
5 -0.778708 1 O pz 217 -0.782022 8 C s
43 0.762048 2 C s 246 -0.751538 9 C s
72 0.669038 3 C s 13 -0.663461 1 O pz
Vector 327 Occ=0.000000D+00 E= 5.091385D+00
MO Center= 1.9D+00, 8.4D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.925333 5 C py 286 -1.845805 10 C dxy
141 1.737406 5 C dxy 182 1.545628 7 C py
211 1.512321 8 C py 124 1.465569 5 C py
180 -1.471033 7 C s 228 -1.433161 8 C dxy
155 -1.412355 6 C s 153 1.334287 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105679D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.077192 9 C py 259 -1.907211 9 C dyy
352 1.821180 17 H s 217 -1.782802 8 C s
209 1.691793 8 C s 257 1.689453 9 C dxy
275 1.682466 10 C s 362 -1.681556 18 H s
246 1.649230 9 C s 238 -1.568817 9 C s
Vector 329 Occ=0.000000D+00 E= 5.113098D+00
MO Center= -2.6D+00, -1.0D+00, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.672717 2 C pz 9 -1.242414 1 O pz
304 1.054241 12 H s 5 0.971843 1 O pz
13 0.971835 1 O pz 75 -0.973651 3 C pz
314 -0.947667 13 H s 43 -0.907586 2 C s
96 0.830515 4 O pz 302 -0.709411 12 H s
Vector 330 Occ=0.000000D+00 E= 5.144468D+00
MO Center= 1.2D+00, -8.1D-03, -7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.519427 2 C s 130 -2.937138 5 C s
74 2.647908 3 C py 332 2.557856 15 H s
201 -2.489208 7 C dyy 188 2.075778 7 C s
277 1.914258 10 C py 73 1.813694 3 C px
151 1.818062 6 C s 172 1.758363 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.240158D+00
MO Center= 2.0D+00, 4.8D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.089956 8 C dxx 257 4.772322 9 C dxy
201 -4.597412 7 C dyy 342 -4.230669 16 H s
170 -3.796521 6 C dxy 352 3.802281 17 H s
332 3.646176 15 H s 68 -3.514784 3 C s
288 3.390843 10 C dyy 180 -3.070838 7 C s
Vector 332 Occ=0.000000D+00 E= 5.293008D+00
MO Center= 1.3D+00, 6.4D-01, -8.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.668087 7 C px 199 -2.471235 7 C dxy
228 2.470867 8 C dxy 211 -2.411952 8 C py
124 2.362353 5 C py 152 2.208178 6 C px
141 2.180549 5 C dxy 268 -2.124019 10 C px
188 -2.061726 7 C s 246 2.003318 9 C s
Vector 333 Occ=0.000000D+00 E= 5.398332D+00
MO Center= -1.5D+00, 2.9D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.480597 5 C dxy 43 4.192336 2 C s
130 -3.354352 5 C s 74 2.591766 3 C py
69 -2.430219 3 C px 127 -2.143913 5 C px
288 2.153212 10 C dyy 83 2.123783 3 C dxy
267 2.105954 10 C s 73 2.081540 3 C px
Vector 334 Occ=0.000000D+00 E= 5.789418D+00
MO Center= -2.7D+00, -1.2D+00, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.466108 2 C s 70 2.960746 3 C py
43 2.585571 2 C s 127 2.160238 5 C px
82 2.089911 3 C dxx 271 -1.768745 10 C s
69 1.714575 3 C px 74 1.662942 3 C py
68 -1.446840 3 C s 73 1.296061 3 C px
Vector 335 Occ=0.000000D+00 E= 5.981153D+00
MO Center= -3.0D+00, -1.4D+00, 2.9D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.956646 8 C s 292 1.767680 11 H s
72 -1.648650 3 C s 8 -1.547814 1 O py
7 1.187820 1 O px 126 -1.119243 5 C s
39 1.106604 2 C s 127 1.110756 5 C px
130 -1.084332 5 C s 160 -1.085666 6 C px
Vector 336 Occ=0.000000D+00 E= 6.276415D+00
MO Center= -1.9D+00, 4.5D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.695736 3 C dxy 143 2.387454 5 C dyy
65 2.365059 3 C px 155 2.105755 6 C s
66 -1.726375 3 C py 95 -1.717168 4 O py
94 1.648666 4 O px 170 -1.651161 6 C dxy
217 1.599074 8 C s 257 1.591163 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.807381D+00
MO Center= -2.1D+00, 7.2D-01, 2.9D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.398803 4 O dxz 109 1.359195 4 O dyz
113 -0.747219 4 O dxz 115 -0.729778 4 O dyz
86 0.458184 3 C dyz 84 0.448416 3 C dxz
57 0.426937 2 C dyz 142 0.336283 5 C dxz
130 0.287987 5 C s 72 0.269815 3 C s
Vector 338 Occ=0.000000D+00 E= 6.932895D+00
MO Center= -2.8D+00, -8.1D-01, 2.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.516218 1 O dyz 39 -1.084493 2 C s
83 -0.998114 3 C dxy 28 -0.926411 1 O dyz
106 -0.685892 4 O dxy 217 0.663149 8 C s
110 0.549088 4 O dzz 141 -0.515718 5 C dxy
127 -0.500248 5 C px 69 -0.489543 3 C px
Vector 339 Occ=0.000000D+00 E= 6.943579D+00
MO Center= -2.5D+00, -3.0D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.292795 3 C dxy 22 1.206400 1 O dyz
39 1.203626 2 C s 217 -1.029883 8 C s
106 0.806852 4 O dxy 28 -0.747788 1 O dyz
110 -0.717860 4 O dzz 141 0.613854 5 C dxy
112 -0.580647 4 O dxy 116 0.556288 4 O dzz
Vector 340 Occ=0.000000D+00 E= 6.991414D+00
MO Center= -2.6D+00, -3.8D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.290149 1 O dxz 109 -1.049280 4 O dyz
107 1.012830 4 O dxz 26 -0.841543 1 O dxz
115 0.740190 4 O dyz 113 -0.708912 4 O dxz
42 0.505646 2 C pz 57 -0.474471 2 C dyz
22 -0.412521 1 O dyz 84 -0.399917 3 C dxz
Vector 341 Occ=0.000000D+00 E= 7.093148D+00
MO Center= -2.7D+00, -5.8D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.483481 1 O dxz 26 -1.102810 1 O dxz
109 0.971522 4 O dyz 107 -0.936117 4 O dxz
55 -0.847739 2 C dxz 115 -0.752907 4 O dyz
113 0.725083 4 O dxz 86 -0.613969 3 C dyz
84 0.603308 3 C dxz 100 0.429766 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.198561D+00
MO Center= -2.9D+00, -1.3D+00, 3.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.758071 1 O s 43 -2.635392 2 C s
130 1.830797 5 C s 19 -1.394202 1 O dxy
12 1.285267 1 O py 74 -1.234997 3 C py
217 1.222768 8 C s 292 -1.204280 11 H s
40 1.170113 2 C px 25 1.109731 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287341D+00
MO Center= -2.9D+00, -1.0D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.084542 1 O s 97 2.937716 4 O s
39 -2.504846 2 C s 70 -2.401333 3 C py
130 2.362893 5 C s 271 2.279320 10 C s
128 1.958850 5 C py 188 -1.967817 7 C s
68 1.835205 3 C s 72 1.599143 3 C s
Vector 344 Occ=0.000000D+00 E= 7.326961D+00
MO Center= -2.3D+00, 2.9D-01, 2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.625819 4 O s 271 2.798637 10 C s
85 -2.565222 3 C dyy 10 -2.536960 1 O s
70 -2.052653 3 C py 98 2.053706 4 O px
35 1.902232 2 C s 39 -1.830696 2 C s
128 1.812400 5 C py 130 -1.562746 5 C s
Vector 345 Occ=0.000000D+00 E= 7.358247D+00
MO Center= -2.3D+00, 1.8D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.425783 4 O s 82 -2.713994 3 C dxx
126 -2.328001 5 C s 141 2.258890 5 C dxy
99 -2.147161 4 O py 43 -1.935005 2 C s
83 1.513369 3 C dxy 74 -1.504381 3 C py
170 1.507156 6 C dxy 130 1.418847 5 C s
Vector 346 Occ=0.000000D+00 E= 7.495681D+00
MO Center= -3.1D+00, -1.5D+00, 3.0D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.195964 2 C s 246 -2.509954 9 C s
72 2.468146 3 C s 74 2.452486 3 C py
217 -2.346481 8 C s 73 2.209425 3 C px
97 -2.147789 4 O s 276 2.050903 10 C px
292 1.830738 11 H s 131 1.664520 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557164D+00
MO Center= 1.7D+00, 5.7D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.395328 8 C s 180 3.063735 7 C s
238 3.063166 9 C s 151 2.974020 6 C s
267 2.886728 10 C s 122 2.323146 5 C s
213 2.298201 8 C s 126 2.024276 5 C s
130 -1.992999 5 C s 242 1.849283 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689555D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.632001 6 C s 238 -3.645546 9 C s
180 3.420158 7 C s 267 -3.349398 10 C s
242 -2.769660 9 C s 184 2.651435 7 C s
155 2.457714 6 C s 271 -2.363654 10 C s
168 -1.660004 6 C dzz 166 -1.649653 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701875D+00
MO Center= 1.3D+00, 4.4D-01, -8.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.528653 5 C s 209 -3.683506 8 C s
126 3.325450 5 C s 213 -3.073014 8 C s
267 2.538710 10 C s 217 -2.202182 8 C s
139 -2.057335 5 C dzz 134 -2.026037 5 C dxx
137 -2.014062 5 C dyy 151 2.000317 6 C s
Vector 350 Occ=0.000000D+00 E= 8.828120D+00
MO Center= -1.6D+00, -1.5D+00, 2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.992906 2 C s 35 5.420926 2 C s
43 4.362066 2 C s 217 3.983193 8 C s
47 -3.108168 2 C dxx 52 -3.120237 2 C dzz
50 -3.091250 2 C dyy 53 -3.064954 2 C dxx
58 -3.047486 2 C dzz 159 -2.969317 6 C s
Vector 351 Occ=0.000000D+00 E= 8.846329D+00
MO Center= -1.1D+00, -1.1D-01, 1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.194914 3 C s 64 5.976753 3 C s
79 -2.955056 3 C dyy 76 -2.928522 3 C dxx
81 -2.929753 3 C dzz 85 -2.529648 3 C dyy
87 -2.428279 3 C dzz 82 -2.395077 3 C dxx
72 -1.998229 3 C s 60 -1.659567 3 C s
Vector 352 Occ=0.000000D+00 E= 8.940101D+00
MO Center= 1.6D+00, 4.4D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.367447 9 C s 155 5.610966 6 C s
246 -5.336863 9 C s 271 -3.777045 10 C s
217 3.368962 8 C s 238 3.200357 9 C s
184 -3.096034 7 C s 151 3.007306 6 C s
275 -3.006127 10 C s 213 -2.970547 8 C s
Vector 353 Occ=0.000000D+00 E= 8.945854D+00
MO Center= 1.4D+00, 5.5D-01, -9.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.724724 8 C s 130 6.967509 5 C s
188 -6.254422 7 C s 213 -5.486098 8 C s
126 -5.336140 5 C s 184 5.310061 7 C s
271 4.452116 10 C s 159 -4.393398 6 C s
68 4.000037 3 C s 275 -3.633610 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054576D+00
MO Center= 1.3D+00, 5.1D-01, -8.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.153359 5 C s 155 -6.887175 6 C s
271 -6.477550 10 C s 184 6.293134 7 C s
242 6.050061 9 C s 213 -5.678440 8 C s
217 2.493125 8 C s 68 -2.440421 3 C s
151 -2.408293 6 C s 180 2.317511 7 C s
Vector 355 Occ=0.000000D+00 E= 1.779407D+01
MO Center= -3.0D+00, -1.2D+00, 3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.956921 1 O s 10 5.943002 1 O s
43 3.794884 2 C s 97 -3.315535 4 O s
14 -3.164985 1 O s 93 -3.154773 4 O s
18 -3.009573 1 O dxx 21 -3.001115 1 O dyy
23 -3.011753 1 O dzz 130 -2.668791 5 C s
Vector 356 Occ=0.000000D+00 E= 1.783941D+01
MO Center= -2.3D+00, 3.1D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.991717 4 O s 93 6.812503 4 O s
43 3.899915 2 C s 6 3.307769 1 O s
105 -3.015907 4 O dxx 108 -3.013545 4 O dyy
110 -3.006670 4 O dzz 116 -2.616711 4 O dzz
111 -2.559475 4 O dxx 114 -2.556028 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455511D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.827625 9 C s 180 2.781989 7 C s
209 2.742232 8 C s 238 2.743590 9 C s
184 2.716128 7 C s 151 2.670119 6 C s
39 2.509104 2 C s 267 2.374659 10 C s
72 -2.272546 3 C s 155 2.258269 6 C s
Vector 358 Occ=0.000000D+00 E= 3.560957D+01
MO Center= 6.1D-02, -3.4D-01, 4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.588290 2 C s 217 6.529079 8 C s
213 -5.230585 8 C s 68 4.852115 3 C s
43 4.326523 2 C s 159 -4.268699 6 C s
35 3.616287 2 C s 209 -3.379356 8 C s
131 3.332628 5 C px 64 3.036436 3 C s
Vector 359 Occ=0.000000D+00 E= 3.572791D+01
MO Center= -1.2D-01, -2.8D-01, 6.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.047173 2 C s 68 -4.644314 3 C s
155 -4.221231 6 C s 267 2.769512 10 C s
31 -2.714550 2 C s 35 2.700580 2 C s
43 2.669993 2 C s 151 -2.446843 6 C s
53 -2.158476 2 C dxx 58 -2.111769 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581459D+01
MO Center= 2.1D+00, 4.6D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.962236 9 C s 184 -5.865366 7 C s
246 -4.141536 9 C s 238 3.955403 9 C s
155 3.499033 6 C s 180 -3.467181 7 C s
234 -3.341375 9 C s 176 2.851626 7 C s
256 -2.725806 9 C dxx 248 -2.534912 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593194D+01
MO Center= 7.3D-01, -1.0D-01, -2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.277441 8 C s 188 6.006478 7 C s
271 -6.005923 10 C s 43 5.733476 2 C s
130 -5.512252 5 C s 39 4.960334 2 C s
184 -4.320102 7 C s 213 3.768126 8 C s
267 -3.368745 10 C s 74 2.930036 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601540D+01
MO Center= 3.0D-01, 4.9D-01, 2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.855877 8 C s 130 6.741653 5 C s
213 -4.884061 8 C s 246 -4.682826 9 C s
126 -4.489652 5 C s 159 -4.140622 6 C s
275 -4.148609 10 C s 64 -3.801682 3 C s
72 3.696675 3 C s 242 3.647746 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621137D+01
MO Center= 4.1D-01, 2.2D-01, 9.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.968017 5 C s 217 -5.131348 8 C s
68 -4.351011 3 C s 122 4.107213 5 C s
118 -3.058709 5 C s 143 -2.737403 5 C dyy
130 -2.693063 5 C s 267 2.685663 10 C s
151 2.625267 6 C s 85 2.107118 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664190D+01
MO Center= 1.1D+00, 3.8D-01, -6.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.216582 5 C s 155 -5.086223 6 C s
271 -4.679713 10 C s 68 -3.959638 3 C s
184 3.851225 7 C s 242 3.742421 9 C s
267 -3.639773 10 C s 180 3.490720 7 C s
151 -3.237215 6 C s 238 3.251169 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747093D+01
MO Center= -3.0D+00, -1.4D+00, 3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.098414 1 O s 6 4.940704 1 O s
43 4.408682 2 C s 2 -4.063038 1 O s
14 -3.576700 1 O s 130 -3.078648 5 C s
97 -2.928773 4 O s 1 2.530062 1 O s
24 -2.378622 1 O dxx 27 -2.344536 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.759581D+01
MO Center= -2.3D+00, 4.3D-01, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.339434 4 O s 93 4.785648 4 O s
43 4.135123 2 C s 89 -4.074304 4 O s
88 2.532267 4 O s 116 -2.480811 4 O dzz
111 -2.442429 4 O dxx 114 -2.428290 4 O dyy
105 -2.225703 4 O dxx 108 -2.226699 4 O dyy
center of mass
--------------
x = -0.07815990 y = -0.00027203 z = 0.09156880
moments of inertia (a.u.)
------------------
748.679320059543 -585.251919010262 201.369196557260
-585.251919010262 2055.864748309556 50.910679938173
201.369196557260 50.910679938173 2752.484907642097
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.633785 1.651331 1.651331 -1.668877
1 0 1 0 0.037490 0.857426 0.857426 -1.677362
1 0 0 1 -0.161887 -3.165915 -3.165915 6.169943
2 2 0 0 -46.668519 -572.714720 -572.714720 1098.760922
2 1 1 0 -1.879518 -158.621361 -158.621361 315.363204
2 1 0 1 0.266840 54.629683 54.629683 -108.992527
2 0 2 0 -42.229758 -227.675626 -227.675626 413.121493
2 0 1 1 0.024474 13.898855 13.898855 -27.773237
2 0 0 2 -45.382023 -31.273023 -31.273023 17.164024
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.921051 -3.154591 0.569092 -0.000227 -0.000939 0.000375
2 C -3.272237 -2.999843 0.440910 0.003546 -0.001916 0.001121
3 C -2.392300 -0.255805 0.368012 -0.000255 0.000760 0.000355
4 O -3.986184 1.395755 0.545831 -0.000232 -0.000378 0.000620
5 C 0.341922 0.338270 0.062200 0.000322 0.000068 -0.001228
6 C 1.085852 2.874621 0.003892 0.000276 0.000463 -0.000113
7 C 3.612917 3.508342 -0.266203 0.000702 -0.000570 0.000007
8 C 5.429394 1.616500 -0.476633 -0.000619 0.000021 0.000283
9 C 4.711516 -0.910615 -0.418590 0.000222 0.000618 -0.000165
10 C 2.180360 -1.550106 -0.151007 0.000980 -0.000448 0.000057
11 H -6.544717 -1.427711 0.563867 -0.001925 0.001253 -0.000784
12 H -2.589726 -3.966132 -1.257143 -0.000380 0.000776 -0.000616
13 H -2.442489 -3.935867 2.087871 -0.001703 0.000424 0.000151
14 H -0.351250 4.313088 0.176379 0.000095 -0.000379 0.000064
15 H 4.166509 5.474305 -0.312698 -0.000357 -0.000007 -0.000008
16 H 7.400832 2.110035 -0.690349 -0.000107 -0.000112 -0.000102
17 H 6.118599 -2.382780 -0.578694 -0.000187 -0.000064 0.000129
18 H 1.646699 -3.519795 -0.114159 -0.000151 0.000428 -0.000146
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 66.97 |
----------------------------------------
| WALL | 0.04 | 67.53 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -460.26435539 -2.0D-04 0.00211 0.00043 0.03192 0.09065 4701.8
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 1.40572 0.00211
2 Stretch 1 11 0.97160 0.00183
3 Stretch 2 3 1.52540 0.00061
4 Stretch 2 12 1.09514 0.00002
5 Stretch 2 13 1.09440 -0.00075
6 Stretch 3 4 1.21823 -0.00006
7 Stretch 3 5 1.48946 0.00127
8 Stretch 5 6 1.39906 -0.00016
9 Stretch 5 10 1.39920 0.00024
10 Stretch 6 7 1.38606 -0.00017
11 Stretch 6 14 1.07986 -0.00033
12 Stretch 7 8 1.39234 -0.00047
13 Stretch 7 15 1.08108 -0.00010
14 Stretch 8 9 1.39054 -0.00040
15 Stretch 8 16 1.08136 -0.00012
16 Stretch 9 10 1.38876 -0.00021
17 Stretch 9 17 1.08097 -0.00009
18 Stretch 10 18 1.08007 -0.00038
19 Bend 1 2 3 111.16522 0.00037
20 Bend 1 2 12 109.95239 -0.00033
21 Bend 1 2 13 109.58880 -0.00038
22 Bend 2 1 11 106.48570 0.00131
23 Bend 2 3 4 118.00996 -0.00041
24 Bend 2 3 5 120.01315 0.00024
25 Bend 3 2 12 108.84745 -0.00031
26 Bend 3 2 13 109.17832 0.00019
27 Bend 3 5 6 118.56900 -0.00005
28 Bend 3 5 10 122.23859 0.00039
29 Bend 4 3 5 121.97432 0.00017
30 Bend 5 6 7 120.38835 0.00005
31 Bend 5 6 14 118.43915 -0.00014
32 Bend 5 10 9 120.31781 -0.00006
33 Bend 5 10 18 120.39555 -0.00010
34 Bend 6 5 10 119.19111 -0.00034
35 Bend 6 7 8 120.02343 0.00012
36 Bend 6 7 15 119.77608 -0.00025
37 Bend 7 6 14 121.17244 0.00009
38 Bend 7 8 9 120.07363 0.00016
39 Bend 7 8 16 120.04927 -0.00004
40 Bend 8 7 15 120.20049 0.00012
41 Bend 8 9 10 120.00556 0.00006
42 Bend 8 9 17 120.21009 0.00007
43 Bend 9 8 16 119.87691 -0.00012
44 Bend 9 10 18 119.28645 0.00016
45 Bend 10 9 17 119.78430 -0.00013
46 Bend 12 2 13 108.04574 0.00047
47 Torsion 1 2 3 4 3.39009 0.00036
48 Torsion 1 2 3 5 -176.03792 0.00045
49 Torsion 2 3 5 6 -179.97157 0.00002
50 Torsion 2 3 5 10 -0.38905 -0.00002
51 Torsion 3 2 1 11 0.50550 0.00007
52 Torsion 3 5 6 7 179.70624 -0.00005
53 Torsion 3 5 6 14 -0.20947 -0.00002
54 Torsion 3 5 10 9 -179.61748 0.00005
55 Torsion 3 5 10 18 0.53990 0.00007
56 Torsion 4 3 2 12 124.64311 -0.00002
57 Torsion 4 3 2 13 -117.62808 0.00048
58 Torsion 4 3 5 6 0.62374 0.00011
59 Torsion 4 3 5 10 -179.79374 0.00007
60 Torsion 5 3 2 12 -54.78491 0.00007
61 Torsion 5 3 2 13 62.94391 0.00057
62 Torsion 5 6 7 8 -0.12247 0.00000
63 Torsion 5 6 7 15 179.87747 -0.00001
64 Torsion 5 10 9 8 -0.02379 0.00000
65 Torsion 5 10 9 17 179.89415 -0.00002
66 Torsion 6 5 10 9 -0.03747 0.00001
67 Torsion 6 5 10 18 -179.88008 0.00003
68 Torsion 6 7 8 9 0.06017 0.00001
69 Torsion 6 7 8 16 179.90339 -0.00002
70 Torsion 7 6 5 10 0.11073 -0.00001
71 Torsion 7 8 9 10 0.01287 -0.00001
72 Torsion 7 8 9 17 -179.90472 0.00001
73 Torsion 8 7 6 14 179.79092 -0.00003
74 Torsion 8 9 10 18 179.82056 -0.00002
75 Torsion 9 8 7 15 -179.93976 0.00002
76 Torsion 10 5 6 14 -179.80498 0.00002
77 Torsion 10 9 8 16 -179.83062 0.00002
78 Torsion 11 1 2 12 -120.09808 0.00043
79 Torsion 11 1 2 13 121.28233 0.00029
80 Torsion 14 6 7 15 -0.20915 -0.00004
81 Torsion 15 7 8 16 -0.09654 -0.00002
82 Torsion 16 8 9 17 0.25179 0.00004
83 Torsion 17 9 10 18 -0.26149 -0.00004
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.59111E-07
Largest S eigenvalue : 5.76433E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.59D-07 2.00D-06 2.83D-06 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 4706.2
Time prior to 1st pass: 4706.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2640505626 -9.45D+02 3.20D-04 2.17D-03 4740.5
d= 0,ls=0.0,diis 2 -460.2644414063 -3.91D-04 2.35D-05 3.75D-05 4774.5
d= 0,ls=0.0,diis 3 -460.2644422920 -8.86D-07 1.22D-05 5.09D-05 4808.0
d= 0,ls=0.0,diis 4 -460.2644465819 -4.29D-06 3.25D-06 3.47D-06 4841.7
d= 0,ls=0.0,diis 5 -460.2644468104 -2.28D-07 1.50D-06 1.06D-06 4876.2
Total DFT energy = -460.264446810353
One electron energy = -1583.898072594693
Coulomb energy = 703.035831857261
Exchange-Corr. energy = -63.641878965317
Nuclear repulsion energy = 484.239672892397
Numeric. integr. density = 71.999939447294
Total iterative time = 169.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913973D+01
MO Center= -2.1D+00, 7.4D-01, 2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043903 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912857D+01
MO Center= -3.1D+00, -1.7D+00, 3.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035653 1 O s 43 0.030580 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028210D+01
MO Center= -1.3D+00, -1.3D-01, 1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565240 3 C s 60 0.452940 3 C s
68 0.060758 3 C s 64 0.034287 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023696D+01
MO Center= -1.7D+00, -1.6D+00, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452911 2 C s
39 0.078033 2 C s 43 0.052465 2 C s
35 0.030108 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020910D+01
MO Center= 2.1D-01, 1.5D-01, 3.0D-02, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.556045 5 C s 118 0.445219 5 C s
262 0.099590 10 C s 263 0.079782 10 C s
126 0.051599 5 C s 130 -0.042041 5 C s
217 -0.036342 8 C s 122 0.036098 5 C s
Vector 6 Occ=2.000000D+00 E=-1.020749D+01
MO Center= 1.1D+00, -7.9D-01, -7.1D-02, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555650 10 C s 263 0.445032 10 C s
117 -0.099631 5 C s 118 -0.079768 5 C s
267 0.039976 10 C s 271 0.039602 10 C s
217 0.030054 8 C s 188 -0.028337 7 C s
233 0.027453 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020461D+01
MO Center= 2.9D+00, 8.5D-01, -2.5D-01, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561810 8 C s 205 0.450128 8 C s
213 0.052747 8 C s 233 0.051556 9 C s
217 -0.050111 8 C s 234 0.041406 9 C s
209 0.037428 8 C s 130 -0.036283 5 C s
175 0.032860 7 C s 176 0.026427 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020141D+01
MO Center= 2.5D+00, -4.7D-01, -2.1D-01, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561857 9 C s 234 0.450128 9 C s
204 -0.051080 8 C s 242 0.050819 9 C s
205 -0.040840 8 C s 238 0.037188 9 C s
217 0.034304 8 C s 262 -0.027485 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020069D+01
MO Center= 6.8D-01, 1.5D+00, -1.3D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.541827 6 C s 147 0.434045 6 C s
175 0.158311 7 C s 176 0.126942 7 C s
155 0.041335 6 C s 151 0.038615 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019957D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.541380 7 C s 176 0.433700 7 C s
146 -0.159039 6 C s 147 -0.127277 6 C s
184 0.050169 7 C s 180 0.036322 7 C s
217 0.036235 8 C s 188 -0.033630 7 C s
204 -0.031866 8 C s 205 -0.025463 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075130D+00
MO Center= -2.0D+00, 1.5D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.430563 4 O s 97 0.307679 4 O s
64 0.205578 3 C s 6 0.180778 1 O s
89 -0.148577 4 O s 10 0.109815 1 O s
35 0.098033 2 C s 88 -0.096460 4 O s
68 0.093781 3 C s 60 -0.091120 3 C s
Vector 12 Occ=2.000000D+00 E=-1.023806D+00
MO Center= -2.8D+00, -1.2D+00, 3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475505 1 O s 10 0.314842 1 O s
93 -0.204845 4 O s 2 -0.160358 1 O s
97 -0.150205 4 O s 35 0.128299 2 C s
1 -0.103961 1 O s 291 0.080839 11 H s
89 0.070077 4 O s 36 -0.067930 2 C px
Vector 13 Occ=2.000000D+00 E=-8.863741D-01
MO Center= 1.4D+00, 4.4D-01, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220478 5 C s 267 0.220096 10 C s
151 0.205443 6 C s 209 0.201097 8 C s
238 0.198427 9 C s 180 0.192337 7 C s
126 0.084921 5 C s 118 -0.083678 5 C s
263 -0.079995 10 C s 147 -0.074861 6 C s
Vector 14 Occ=2.000000D+00 E=-7.936292D-01
MO Center= 9.0D-01, 2.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.261352 5 C s 209 -0.251165 8 C s
180 -0.186185 7 C s 64 0.163755 3 C s
267 0.136082 10 C s 238 -0.124126 9 C s
35 0.113008 2 C s 93 -0.112457 4 O s
97 -0.106001 4 O s 118 -0.097944 5 C s
Vector 15 Occ=2.000000D+00 E=-7.750170D-01
MO Center= 1.5D+00, 5.0D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278698 6 C s 238 -0.271894 9 C s
267 -0.224613 10 C s 180 0.219279 7 C s
242 -0.103674 9 C s 147 -0.102998 6 C s
234 0.101262 9 C s 155 0.096160 6 C s
263 0.082961 10 C s 176 -0.081627 7 C s
Vector 16 Occ=2.000000D+00 E=-7.282358D-01
MO Center= -8.4D-01, -7.8D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343500 2 C s 64 0.178703 3 C s
6 -0.155908 1 O s 209 0.151086 8 C s
31 -0.119852 2 C s 267 -0.116741 10 C s
130 0.109354 5 C s 10 -0.107006 1 O s
66 -0.100951 3 C py 39 0.095631 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490198D-01
MO Center= 7.5D-01, 1.6D-01, -2.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226326 8 C s 122 0.183717 5 C s
267 -0.173284 10 C s 35 -0.152011 2 C s
64 0.150195 3 C s 180 -0.138952 7 C s
43 0.116126 2 C s 65 0.103254 3 C px
130 -0.103119 5 C s 151 -0.092149 6 C s
Vector 18 Occ=2.000000D+00 E=-6.306892D-01
MO Center= 1.3D+00, 3.8D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225628 9 C s 151 0.220952 6 C s
180 -0.181382 7 C s 267 -0.179245 10 C s
124 0.133171 5 C py 211 -0.127054 8 C py
120 0.094317 5 C py 35 0.093622 2 C s
207 -0.091117 8 C py 268 0.091167 10 C px
Vector 19 Occ=2.000000D+00 E=-5.785193D-01
MO Center= -3.3D-02, -1.4D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.233797 3 C s 217 0.138659 8 C s
93 -0.137770 4 O s 123 -0.125444 5 C px
97 -0.123529 4 O s 122 -0.108218 5 C s
37 0.105633 2 C py 238 0.104567 9 C s
153 0.102784 6 C py 7 -0.101003 1 O px
Vector 20 Occ=2.000000D+00 E=-5.496853D-01
MO Center= -1.8D-01, -1.5D-01, 6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.213200 2 C s 37 -0.134917 2 C py
74 0.134132 3 C py 8 -0.122182 1 O py
73 0.112359 3 C px 66 0.109269 3 C py
130 -0.104508 5 C s 65 0.097952 3 C px
269 -0.097864 10 C py 362 0.096387 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144873D-01
MO Center= -4.5D-02, 1.4D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.143320 4 O px 97 -0.138600 4 O s
64 0.135452 3 C s 210 -0.127233 8 C px
151 -0.120492 6 C s 180 0.114096 7 C s
93 -0.110826 4 O s 8 -0.108091 1 O py
66 0.108571 3 C py 98 0.108255 4 O px
Vector 22 Occ=2.000000D+00 E=-4.857058D-01
MO Center= -1.3D+00, -9.2D-01, 8.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.217496 2 C pz 302 -0.159317 12 H s
34 0.153120 2 C pz 67 0.133407 3 C pz
43 -0.132024 2 C s 42 0.118739 2 C pz
301 -0.114338 12 H s 9 0.111891 1 O pz
312 0.109021 13 H s 96 0.097539 4 O pz
Vector 23 Occ=2.000000D+00 E=-4.845696D-01
MO Center= -4.0D-01, -1.4D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.178761 2 C s 97 0.144853 4 O s
130 -0.140117 5 C s 65 0.133429 3 C px
95 0.134070 4 O py 93 0.125546 4 O s
38 0.110977 2 C pz 312 0.110602 13 H s
74 0.102215 3 C py 72 -0.097666 3 C s
Vector 24 Occ=2.000000D+00 E=-4.752954D-01
MO Center= 2.2D-01, -1.9D-01, 3.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.164486 5 C s 7 0.147178 1 O px
72 0.145370 3 C s 268 -0.135708 10 C px
36 -0.130391 2 C px 124 -0.124822 5 C py
43 -0.116341 2 C s 182 0.112560 7 C py
239 0.112200 9 C px 11 0.107375 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651576D-01
MO Center= 1.1D+00, 4.5D-01, -6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.156780 9 C py 153 0.144205 6 C py
122 -0.141543 5 C s 181 -0.110996 7 C px
236 0.110661 9 C py 211 -0.109555 8 C py
94 0.104722 4 O px 209 0.103948 8 C s
149 0.100837 6 C py 182 -0.100285 7 C py
Vector 26 Occ=2.000000D+00 E=-4.490959D-01
MO Center= 1.4D+00, 4.9D-01, -9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.155903 9 C px 152 0.149814 6 C px
322 -0.132723 14 H s 352 0.130421 17 H s
182 -0.127959 7 C py 269 -0.128176 10 C py
153 -0.125557 6 C py 240 -0.112722 9 C py
235 0.109218 9 C px 148 0.104627 6 C px
Vector 27 Occ=2.000000D+00 E=-4.325674D-01
MO Center= -1.2D+00, -3.0D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174104 1 O px 94 -0.166073 4 O px
95 0.142757 4 O py 97 0.143127 4 O s
130 0.138371 5 C s 11 0.134337 1 O px
36 -0.130431 2 C px 66 -0.124128 3 C py
37 0.119418 2 C py 3 0.118489 1 O px
Vector 28 Occ=2.000000D+00 E=-4.108278D-01
MO Center= -3.5D-01, -2.6D-03, 9.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.182719 4 O pz 100 0.155472 4 O pz
125 0.153276 5 C pz 67 0.140870 3 C pz
92 0.124564 4 O pz 38 -0.118424 2 C pz
154 0.114090 6 C pz 270 0.111094 10 C pz
9 -0.099900 1 O pz 121 0.097529 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.878099D-01
MO Center= 1.4D+00, 4.2D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158699 8 C px 152 0.139108 6 C px
181 -0.137342 7 C px 342 0.136445 16 H s
239 -0.134767 9 C px 268 0.133488 10 C px
341 0.117865 16 H s 206 0.111422 8 C px
214 0.101207 8 C px 148 0.099511 6 C px
Vector 30 Occ=2.000000D+00 E=-3.808016D-01
MO Center= 7.4D-02, 3.9D-01, 4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247289 4 O pz 100 0.210984 4 O pz
92 0.168488 4 O pz 67 0.138875 3 C pz
212 -0.137197 8 C pz 241 -0.134024 9 C pz
183 -0.123969 7 C pz 270 -0.108342 10 C pz
63 0.094340 3 C pz 154 -0.092823 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717574D-01
MO Center= 8.6D-01, 3.6D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136680 8 C py 124 0.128361 5 C py
322 -0.124499 14 H s 182 0.120404 7 C py
153 -0.119456 6 C py 240 0.115180 9 C py
8 0.112092 1 O py 269 -0.111615 10 C py
43 -0.108485 2 C s 352 -0.107449 17 H s
Vector 32 Occ=2.000000D+00 E=-3.563062D-01
MO Center= -1.9D+00, -8.7D-01, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268935 1 O py 12 0.215229 1 O py
4 0.187841 1 O py 10 -0.183322 1 O s
6 -0.136692 1 O s 94 0.135094 4 O px
66 0.132641 3 C py 7 0.131550 1 O px
11 0.120094 1 O px 98 0.117801 4 O px
Vector 33 Occ=2.000000D+00 E=-2.924361D-01
MO Center= -1.1D+00, -6.8D-01, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.297377 1 O pz 13 0.275070 1 O pz
5 0.204627 1 O pz 212 0.128716 8 C pz
125 -0.124548 5 C pz 183 0.124336 7 C pz
303 0.117769 12 H s 96 0.109714 4 O pz
270 -0.109934 10 C pz 313 -0.104448 13 H s
Vector 34 Occ=2.000000D+00 E=-2.843325D-01
MO Center= -1.7D+00, 2.5D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.266209 4 O py 99 0.259194 4 O py
94 0.247818 4 O px 98 0.241782 4 O px
91 0.186522 4 O py 90 0.172123 4 O px
37 0.161468 2 C py 130 -0.143399 5 C s
123 0.132612 5 C px 217 -0.123772 8 C s
Vector 35 Occ=2.000000D+00 E=-2.811887D-01
MO Center= 1.4D+00, 4.6D-01, -9.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.218860 6 C pz 241 -0.218430 9 C pz
245 -0.181333 9 C pz 158 0.178053 6 C pz
183 0.166518 7 C pz 270 -0.165059 10 C pz
150 0.143801 6 C pz 237 -0.143821 9 C pz
187 0.138354 7 C pz 274 -0.136906 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774911D-01
MO Center= -3.3D-01, -3.8D-01, 6.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.256012 1 O pz 13 0.239688 1 O pz
125 0.184204 5 C pz 5 0.176364 1 O pz
212 -0.173401 8 C pz 129 0.147904 5 C pz
216 -0.144184 8 C pz 121 0.119141 5 C pz
208 -0.113981 8 C pz 270 0.110941 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.274037D-02
MO Center= 1.0D-01, 2.7D-01, 4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.300088 5 C pz 71 0.297961 3 C pz
67 0.235645 3 C pz 216 0.234915 8 C pz
100 -0.224187 4 O pz 162 -0.214640 6 C pz
96 -0.201959 4 O pz 220 0.189930 8 C pz
278 -0.188770 10 C pz 212 0.178754 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.672535D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.479453 10 C pz 249 0.450597 9 C pz
191 -0.397409 7 C pz 162 0.356459 6 C pz
274 -0.314850 10 C pz 245 0.311014 9 C pz
187 -0.303776 7 C pz 158 0.302174 6 C pz
154 0.206477 6 C pz 183 -0.206778 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.629505D-02
MO Center= 2.3D+00, -5.7D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.936469 2 C s 131 4.528788 5 C px
217 3.927489 8 C s 130 3.060348 5 C s
159 -2.317525 6 C s 246 -2.144112 9 C s
354 -1.979718 17 H s 72 1.966816 3 C s
74 1.447120 3 C py 247 1.342257 9 C px
Vector 40 Occ=0.000000D+00 E=-6.553017D-04
MO Center= 1.7D+00, 1.3D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151958 2 C s 188 -2.380082 7 C s
344 2.294854 16 H s 334 1.933968 15 H s
218 -1.900308 8 C px 364 -1.733388 18 H s
277 -1.648413 10 C py 159 -1.441911 6 C s
131 1.277878 5 C px 247 1.234833 9 C px
Vector 41 Occ=0.000000D+00 E= 5.759302D-03
MO Center= 8.7D-01, 6.4D-01, -6.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.235151 9 C s 217 3.052779 8 C s
334 -2.469821 15 H s 354 2.346771 17 H s
324 -2.271642 14 H s 130 2.177969 5 C s
275 -2.111519 10 C s 190 1.992441 7 C py
160 -1.856917 6 C px 219 -1.835784 8 C py
Vector 42 Occ=0.000000D+00 E= 1.164663D-02
MO Center= 4.7D-01, 9.3D-02, 2.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.020448 13 H s 304 0.996523 12 H s
220 -0.775154 8 C pz 191 0.564732 7 C pz
46 0.481894 2 C pz 249 0.454146 9 C pz
71 0.401874 3 C pz 216 -0.312524 8 C pz
43 0.298509 2 C s 129 -0.281837 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.068952D-02
MO Center= -1.2D-01, -8.4D-02, -2.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.957310 18 H s 130 -3.458077 5 C s
277 3.206616 10 C py 334 3.010857 15 H s
344 -2.992004 16 H s 72 -2.889011 3 C s
246 2.773475 9 C s 131 -2.408419 5 C px
218 2.385396 8 C px 190 -2.235375 7 C py
Vector 44 Occ=0.000000D+00 E= 2.538847D-02
MO Center= -3.9D-02, -1.5D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.702258 13 H s 304 3.413645 12 H s
46 2.353895 2 C pz 75 -1.500991 3 C pz
133 1.016237 5 C pz 43 0.874131 2 C s
344 -0.756775 16 H s 218 0.726946 8 C px
130 -0.671011 5 C s 249 -0.565276 9 C pz
Vector 45 Occ=0.000000D+00 E= 2.725844D-02
MO Center= 1.5D+00, 3.3D-01, -1.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.059090 5 C s 354 -4.738946 17 H s
324 -4.232016 14 H s 248 -4.086329 9 C py
344 4.076130 16 H s 218 -3.869550 8 C px
161 3.804578 6 C py 217 3.533775 8 C s
246 -3.432935 9 C s 43 -3.109047 2 C s
Vector 46 Occ=0.000000D+00 E= 3.963723D-02
MO Center= -1.9D-01, -1.4D-01, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.957795 9 C s 130 -8.941426 5 C s
72 -8.255233 3 C s 131 -8.062416 5 C px
161 -5.818907 6 C py 159 4.218673 6 C s
43 -3.949847 2 C s 275 3.918455 10 C s
188 3.876534 7 C s 73 -3.338532 3 C px
Vector 47 Occ=0.000000D+00 E= 5.191388D-02
MO Center= 9.8D-01, 1.4D+00, -2.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.987916 5 C s 217 12.024776 8 C s
188 -8.328646 7 C s 190 6.864686 7 C py
159 -6.286565 6 C s 334 -6.264199 15 H s
43 -5.236669 2 C s 218 -4.972701 8 C px
275 -4.983707 10 C s 324 4.959950 14 H s
Vector 48 Occ=0.000000D+00 E= 5.911318D-02
MO Center= 1.5D+00, 5.1D-01, 2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.748450 13 H s 133 1.424051 5 C pz
304 -1.306085 12 H s 43 -1.131066 2 C s
75 -1.100351 3 C pz 220 -0.867622 8 C pz
162 -0.624476 6 C pz 364 -0.613916 18 H s
278 -0.596301 10 C pz 354 0.562889 17 H s
Vector 49 Occ=0.000000D+00 E= 6.193285D-02
MO Center= -1.0D-02, -1.2D+00, -6.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.858080 2 C s 364 7.121104 18 H s
130 -5.722701 5 C s 354 -5.138984 17 H s
188 5.043952 7 C s 277 4.679275 10 C py
248 -4.210676 9 C py 72 -3.621242 3 C s
275 -3.380310 10 C s 304 -2.704561 12 H s
Vector 50 Occ=0.000000D+00 E= 7.386197D-02
MO Center= -2.5D-01, -1.0D+00, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.279937 2 C s 131 16.727605 5 C px
246 -9.525378 9 C s 159 -8.720062 6 C s
74 8.344394 3 C py 45 6.330254 2 C py
73 6.148606 3 C px 188 -5.714422 7 C s
72 5.450699 3 C s 130 4.992984 5 C s
Vector 51 Occ=0.000000D+00 E= 7.745007D-02
MO Center= 1.0D+00, 3.7D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.515376 2 C s 162 -1.380844 6 C pz
249 1.358698 9 C pz 131 1.249135 5 C px
133 1.198989 5 C pz 75 -1.107484 3 C pz
246 -0.833426 9 C s 314 0.775510 13 H s
72 0.743658 3 C s 278 -0.745079 10 C pz
Vector 52 Occ=0.000000D+00 E= 9.626261D-02
MO Center= 1.5D+00, -5.3D-01, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.856624 2 C s 131 15.399023 5 C px
217 13.452417 8 C s 130 11.545161 5 C s
159 -10.627486 6 C s 246 -8.777939 9 C s
73 7.529364 3 C px 72 7.315106 3 C s
188 -7.182006 7 C s 277 -5.909661 10 C py
Vector 53 Occ=0.000000D+00 E= 9.917386D-02
MO Center= -9.8D-01, -4.0D-01, 5.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.985903 8 C s 130 8.669083 5 C s
248 -7.864295 9 C py 275 -7.078559 10 C s
131 4.722595 5 C px 276 -4.572064 10 C px
246 -4.490089 9 C s 73 -4.290697 3 C px
160 -4.236656 6 C px 354 -4.168681 17 H s
Vector 54 Occ=0.000000D+00 E= 9.977212D-02
MO Center= 5.9D-01, -3.8D-02, 5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.867837 8 C s 314 -2.365236 13 H s
133 -2.185474 5 C pz 278 1.987190 10 C pz
191 -1.916553 7 C pz 75 1.793381 3 C pz
130 1.767034 5 C s 162 1.775580 6 C pz
248 -1.488844 9 C py 304 1.467922 12 H s
Vector 55 Occ=0.000000D+00 E= 1.035590D-01
MO Center= 9.1D-01, 8.0D-02, -4.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.850700 8 C s 159 -14.880040 6 C s
275 -12.619409 10 C s 130 9.423444 5 C s
218 -9.144596 8 C px 188 -8.879118 7 C s
131 8.048200 5 C px 344 7.453001 16 H s
43 6.833052 2 C s 246 -6.183523 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082707D-01
MO Center= 2.5D+00, 1.1D+00, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.092544 3 C s 188 -6.712515 7 C s
218 -6.519689 8 C px 334 6.383452 15 H s
277 -5.978736 10 C py 130 5.932559 5 C s
43 5.749616 2 C s 344 5.693762 16 H s
190 -5.441765 7 C py 246 -4.820831 9 C s
Vector 57 Occ=0.000000D+00 E= 1.138163D-01
MO Center= 7.5D-01, 4.8D-02, -2.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.571229 5 C s 72 5.642407 3 C s
246 -5.518752 9 C s 354 4.490956 17 H s
190 4.347125 7 C py 132 3.947470 5 C py
334 -3.803964 15 H s 188 -3.616815 7 C s
248 3.562014 9 C py 277 -3.144708 10 C py
Vector 58 Occ=0.000000D+00 E= 1.147956D-01
MO Center= 2.1D+00, 2.7D-01, -9.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.573461 5 C s 190 8.310987 7 C py
188 -7.962657 7 C s 217 7.232034 8 C s
354 7.122490 17 H s 72 6.941310 3 C s
132 6.684562 5 C py 334 -6.506654 15 H s
277 -6.403385 10 C py 218 -5.993474 8 C px
Vector 59 Occ=0.000000D+00 E= 1.187956D-01
MO Center= 1.1D+00, -1.1D-01, -8.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.425729 7 C s 246 -14.505242 9 C s
219 -11.717716 8 C py 364 9.837827 18 H s
277 8.529565 10 C py 275 -7.312728 10 C s
248 -6.907773 9 C py 324 -6.742016 14 H s
159 5.827205 6 C s 161 4.902729 6 C py
Vector 60 Occ=0.000000D+00 E= 1.262624D-01
MO Center= 1.6D+00, 2.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.829097 9 C pz 220 3.514064 8 C pz
278 2.624293 10 C pz 191 -2.465410 7 C pz
217 -2.453556 8 C s 246 -2.324539 9 C s
190 -1.591062 7 C py 133 -1.377411 5 C pz
162 1.308791 6 C pz 188 1.308345 7 C s
Vector 61 Occ=0.000000D+00 E= 1.282932D-01
MO Center= 9.9D-01, 3.6D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.182123 8 C s 188 -12.925922 7 C s
130 11.077116 5 C s 218 -9.038764 8 C px
159 -8.791625 6 C s 190 7.341734 7 C py
43 -6.948058 2 C s 246 6.385902 9 C s
73 -5.376571 3 C px 276 -5.081778 10 C px
Vector 62 Occ=0.000000D+00 E= 1.303982D-01
MO Center= 4.9D-01, -1.1D+00, 1.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.320092 5 C s 217 20.557917 8 C s
43 -18.319684 2 C s 246 -14.427227 9 C s
248 -11.457370 9 C py 275 -10.914986 10 C s
218 -10.317558 8 C px 72 9.409146 3 C s
219 -7.897213 8 C py 131 7.673232 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391369D-01
MO Center= 6.6D-02, -5.2D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.479782 8 C s 314 5.421610 13 H s
304 -5.047776 12 H s 46 -4.488238 2 C pz
133 -4.479091 5 C pz 75 3.119696 3 C pz
275 -2.646054 10 C s 162 2.580222 6 C pz
161 -2.457514 6 C py 190 2.455428 7 C py
Vector 64 Occ=0.000000D+00 E= 1.407688D-01
MO Center= 5.1D-02, 6.3D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.851647 8 C s 275 -13.787323 10 C s
159 -12.670565 6 C s 190 9.951545 7 C py
161 -8.914604 6 C py 189 -8.126819 7 C px
72 -8.080643 3 C s 276 -7.545391 10 C px
73 -6.638816 3 C px 188 -5.715858 7 C s
Vector 65 Occ=0.000000D+00 E= 1.486139D-01
MO Center= 3.4D-01, 1.4D+00, 3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.460718 2 C s 246 -21.764121 9 C s
74 16.439620 3 C py 131 15.455971 5 C px
73 14.603470 3 C px 188 13.929241 7 C s
161 13.587339 6 C py 190 -12.506083 7 C py
217 -12.183305 8 C s 324 -9.934668 14 H s
Vector 66 Occ=0.000000D+00 E= 1.568046D-01
MO Center= 2.0D-01, -9.4D-04, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.081897 5 C pz 278 -4.456713 10 C pz
75 -3.222319 3 C pz 314 2.873209 13 H s
304 -2.460402 12 H s 217 -1.959994 8 C s
191 -1.785097 7 C pz 249 1.369840 9 C pz
188 -1.209538 7 C s 275 1.098678 10 C s
Vector 67 Occ=0.000000D+00 E= 1.588852D-01
MO Center= -4.0D-01, -4.9D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.393140 2 C pz 314 -5.709176 13 H s
304 5.624993 12 H s 75 -3.930170 3 C pz
162 2.807977 6 C pz 43 2.691336 2 C s
246 -2.151555 9 C s 131 1.534247 5 C px
44 1.410540 2 C px 159 -1.369110 6 C s
Vector 68 Occ=0.000000D+00 E= 1.624861D-01
MO Center= -6.7D-01, -1.0D+00, 9.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.661868 2 C s 246 -14.920171 9 C s
131 12.986144 5 C px 73 8.897044 3 C px
74 7.579585 3 C py 276 6.575966 10 C px
248 -5.989962 9 C py 354 -5.922379 17 H s
189 5.603471 7 C px 44 5.506995 2 C px
Vector 69 Occ=0.000000D+00 E= 1.659956D-01
MO Center= 1.1D+00, 8.7D-01, -7.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.700309 7 C s 246 -15.604657 9 C s
217 -13.575688 8 C s 43 12.645478 2 C s
219 -12.615115 8 C py 189 9.818475 7 C px
73 7.105492 3 C px 130 -7.092625 5 C s
74 5.946383 3 C py 334 -5.639038 15 H s
Vector 70 Occ=0.000000D+00 E= 1.708007D-01
MO Center= 5.0D-01, -6.3D-02, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.711884 5 C pz 191 4.020753 7 C pz
162 -3.934940 6 C pz 220 -3.767285 8 C pz
246 3.211177 9 C s 278 -3.190308 10 C pz
249 3.066596 9 C pz 43 -2.226266 2 C s
188 -1.899126 7 C s 247 1.866830 9 C px
Vector 71 Occ=0.000000D+00 E= 1.737597D-01
MO Center= 4.9D-01, 2.1D-01, -7.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.419008 9 C s 217 -21.384183 8 C s
43 -20.095674 2 C s 188 -16.023129 7 C s
275 15.623237 10 C s 74 -13.034132 3 C py
247 11.663520 9 C px 219 10.714337 8 C py
159 9.630197 6 C s 248 8.768472 9 C py
Vector 72 Occ=0.000000D+00 E= 1.786470D-01
MO Center= 2.8D-01, -1.4D+00, -3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.939658 8 C s 275 -18.287441 10 C s
159 -13.869386 6 C s 364 13.411193 18 H s
248 -12.241226 9 C py 218 -9.863671 8 C px
276 -9.253837 10 C px 130 9.186084 5 C s
277 8.966359 10 C py 354 -7.409699 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868788D-01
MO Center= -4.0D-01, 2.1D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.415439 7 C s 130 42.680976 5 C s
72 32.304418 3 C s 43 -17.427486 2 C s
132 16.254398 5 C py 276 15.291762 10 C px
248 13.260874 9 C py 277 -11.356919 10 C py
131 10.766381 5 C px 160 10.543362 6 C px
Vector 74 Occ=0.000000D+00 E= 1.999541D-01
MO Center= 2.3D-01, 2.5D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 42.838301 9 C s 188 -28.652120 7 C s
219 26.886748 8 C py 275 25.586023 10 C s
217 -22.072239 8 C s 248 19.639602 9 C py
189 -12.694406 7 C px 247 11.693492 9 C px
130 -9.719979 5 C s 131 -6.347132 5 C px
Vector 75 Occ=0.000000D+00 E= 2.087423D-01
MO Center= 7.1D-01, -1.1D-01, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.480591 5 C s 246 -60.742152 9 C s
72 44.374533 3 C s 131 26.927708 5 C px
43 -26.311370 2 C s 217 25.296200 8 C s
189 23.150001 7 C px 219 -23.054589 8 C py
161 22.285855 6 C py 275 -19.394799 10 C s
Vector 76 Occ=0.000000D+00 E= 2.150805D-01
MO Center= 1.3D+00, 1.2D-01, -9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.187353 8 C s 159 -23.657343 6 C s
275 -16.609096 10 C s 189 -13.565402 7 C px
72 -12.273828 3 C s 188 -12.030110 7 C s
43 10.272414 2 C s 218 -8.279528 8 C px
246 7.432762 9 C s 190 6.583771 7 C py
Vector 77 Occ=0.000000D+00 E= 2.204344D-01
MO Center= -7.3D-02, -6.7D-01, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.776870 8 C s 43 20.678285 2 C s
159 -19.522222 6 C s 131 16.432662 5 C px
188 -15.689051 7 C s 74 8.917407 3 C py
275 -8.651778 10 C s 130 8.426429 5 C s
73 6.691423 3 C px 189 -6.027369 7 C px
Vector 78 Occ=0.000000D+00 E= 2.209061D-01
MO Center= -3.2D-02, -1.6D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 66.867952 8 C s 159 -40.942487 6 C s
131 34.562636 5 C px 188 -32.257309 7 C s
130 30.055472 5 C s 275 -28.017065 10 C s
43 27.637737 2 C s 190 14.370802 7 C py
132 13.460600 5 C py 218 -13.269174 8 C px
Vector 79 Occ=0.000000D+00 E= 2.252817D-01
MO Center= -1.8D-01, -2.3D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.122652 2 C s 131 34.839854 5 C px
74 28.963796 3 C py 188 -26.986990 7 C s
159 -26.167450 6 C s 73 22.174805 3 C px
247 17.318807 9 C px 219 16.071507 8 C py
72 14.499536 3 C s 276 13.071317 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350583D-01
MO Center= 4.8D-02, 8.5D-02, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.304589 5 C s 246 -19.790514 9 C s
72 19.375417 3 C s 43 -15.805100 2 C s
217 -13.679714 8 C s 189 13.575778 7 C px
74 -11.128539 3 C py 131 10.403627 5 C px
219 -8.524215 8 C py 159 8.016922 6 C s
Vector 81 Occ=0.000000D+00 E= 2.621090D-01
MO Center= 8.1D-01, 6.1D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.731326 8 C s 275 -21.908414 10 C s
219 -14.332179 8 C py 188 13.763349 7 C s
190 13.202570 7 C py 247 -13.002022 9 C px
246 -12.642523 9 C s 248 -12.602101 9 C py
160 -10.455005 6 C px 72 -8.949561 3 C s
Vector 82 Occ=0.000000D+00 E= 2.654207D-01
MO Center= 1.2D+00, 2.1D-01, -7.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.869750 7 C s 246 -29.384117 9 C s
219 -24.146906 8 C py 159 18.191385 6 C s
277 15.393601 10 C py 218 14.547617 8 C px
189 14.190513 7 C px 248 -14.123257 9 C py
247 -14.033678 9 C px 130 -13.185292 5 C s
Vector 83 Occ=0.000000D+00 E= 2.708857D-01
MO Center= 1.3D-01, 2.8D-01, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.436346 7 C s 246 -35.126420 9 C s
43 23.575138 2 C s 219 -22.548638 8 C py
217 -20.648975 8 C s 189 16.578763 7 C px
130 -15.232273 5 C s 159 11.523765 6 C s
74 9.096656 3 C py 132 -8.618394 5 C py
Vector 84 Occ=0.000000D+00 E= 2.756969D-01
MO Center= -7.3D-01, -7.1D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.341530 8 C s 72 -32.200559 3 C s
188 25.049021 7 C s 276 -24.453650 10 C px
73 -22.937719 3 C px 248 -22.522077 9 C py
161 -20.478652 6 C py 246 19.221469 9 C s
275 -19.223123 10 C s 130 -17.641501 5 C s
Vector 85 Occ=0.000000D+00 E= 2.826783D-01
MO Center= -1.3D+00, 2.4D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.063974 5 C s 246 -13.394407 9 C s
72 11.592498 3 C s 161 9.425854 6 C py
43 -9.325430 2 C s 189 7.574802 7 C px
131 5.795824 5 C px 219 -5.735616 8 C py
277 -5.333059 10 C py 314 4.325069 13 H s
Vector 86 Occ=0.000000D+00 E= 2.843488D-01
MO Center= 6.8D-01, 1.2D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.160781 5 C s 43 -21.821981 2 C s
217 20.383706 8 C s 246 -19.720121 9 C s
72 17.583853 3 C s 218 -12.954880 8 C px
161 12.380003 6 C py 275 -11.827104 10 C s
188 -11.452766 7 C s 248 -10.402254 9 C py
Vector 87 Occ=0.000000D+00 E= 2.892880D-01
MO Center= 8.7D-01, 3.1D-03, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.190012 2 C s 188 -15.466345 7 C s
247 15.024735 9 C px 159 -13.804019 6 C s
73 13.597064 3 C px 276 11.446107 10 C px
72 10.505681 3 C s 160 10.255386 6 C px
74 8.682783 3 C py 218 -8.676727 8 C px
Vector 88 Occ=0.000000D+00 E= 3.020437D-01
MO Center= -1.4D+00, -7.3D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.920136 2 C s 217 -43.402967 8 C s
73 25.070835 3 C px 276 24.024764 10 C px
74 22.260483 3 C py 246 -19.820797 9 C s
72 19.716900 3 C s 131 18.741127 5 C px
160 13.724347 6 C px 275 13.242213 10 C s
Vector 89 Occ=0.000000D+00 E= 3.126613D-01
MO Center= -1.3D+00, -7.1D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.320110 9 C s 43 -24.034816 2 C s
72 -16.879482 3 C s 131 -16.587933 5 C px
276 -10.963818 10 C px 74 -9.719986 3 C py
161 -9.749744 6 C py 219 8.847506 8 C py
73 -8.526009 3 C px 190 8.434093 7 C py
Vector 90 Occ=0.000000D+00 E= 3.146068D-01
MO Center= -2.4D+00, -9.3D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.050764 9 C s 72 -8.674900 3 C s
43 -8.477999 2 C s 46 8.275044 2 C pz
130 -6.389631 5 C s 131 -6.334044 5 C px
304 5.745514 12 H s 276 -5.504218 10 C px
75 -4.832322 3 C pz 314 -4.660168 13 H s
Vector 91 Occ=0.000000D+00 E= 3.189570D-01
MO Center= 4.4D-01, 5.8D-01, -2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -23.903092 5 C s 43 23.300265 2 C s
188 22.343098 7 C s 74 20.220972 3 C py
190 -14.272440 7 C py 132 -14.073858 5 C py
72 -11.730853 3 C s 248 -11.026010 9 C py
218 10.492853 8 C px 73 8.736893 3 C px
Vector 92 Occ=0.000000D+00 E= 3.240609D-01
MO Center= -7.2D-01, -2.0D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.502402 5 C s 131 16.421569 5 C px
188 -16.105782 7 C s 72 15.619465 3 C s
246 -14.293412 9 C s 74 11.964921 3 C py
159 -9.453342 6 C s 161 7.906197 6 C py
276 7.745301 10 C px 160 7.615513 6 C px
Vector 93 Occ=0.000000D+00 E= 3.327452D-01
MO Center= 1.1D+00, 6.9D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.501397 7 C s 248 -23.359247 9 C py
246 -21.620922 9 C s 275 -14.990752 10 C s
190 -13.467645 7 C py 219 -13.465334 8 C py
217 13.290619 8 C s 277 12.891768 10 C py
161 11.277888 6 C py 160 -11.152558 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388582D-01
MO Center= 8.5D-01, 7.8D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.132987 8 C s 159 -24.398206 6 C s
218 -20.933246 8 C px 275 -20.215739 10 C s
72 -18.608302 3 C s 276 -17.254755 10 C px
43 12.945038 2 C s 160 -12.053293 6 C px
190 11.862246 7 C py 189 -10.519977 7 C px
Vector 95 Occ=0.000000D+00 E= 3.523968D-01
MO Center= -5.8D-02, 1.7D-01, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.426024 2 C s 74 26.079042 3 C py
217 -25.308478 8 C s 130 -22.952590 5 C s
73 21.037556 3 C px 161 14.662208 6 C py
132 -14.320019 5 C py 276 13.889604 10 C px
190 -13.581809 7 C py 188 12.807904 7 C s
Vector 96 Occ=0.000000D+00 E= 3.683837D-01
MO Center= -1.3D+00, -7.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.300871 8 C s 72 -24.821674 3 C s
276 -18.380970 10 C px 74 -16.532420 3 C py
43 -16.405604 2 C s 160 -16.214375 6 C px
73 -15.607171 3 C px 275 -14.561602 10 C s
188 13.154594 7 C s 161 -12.050883 6 C py
Vector 97 Occ=0.000000D+00 E= 3.760899D-01
MO Center= 1.6D-02, -1.2D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.470768 8 C s 159 -10.414558 6 C s
190 7.622448 7 C py 275 -7.516184 10 C s
276 -6.909132 10 C px 131 6.520445 5 C px
188 -6.387941 7 C s 130 6.092632 5 C s
248 -5.971623 9 C py 160 -5.771705 6 C px
Vector 98 Occ=0.000000D+00 E= 4.029064D-01
MO Center= -3.8D-01, -2.6D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.487391 5 C s 246 -28.810848 9 C s
72 21.531632 3 C s 131 19.605827 5 C px
217 14.646517 8 C s 188 -12.990036 7 C s
159 -12.305882 6 C s 14 11.307538 1 O s
73 10.311254 3 C px 161 9.960319 6 C py
Vector 99 Occ=0.000000D+00 E= 4.103706D-01
MO Center= 1.1D-01, -3.6D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.355950 2 C s 131 23.950976 5 C px
217 15.105999 8 C s 246 -14.049825 9 C s
74 13.845109 3 C py 159 -13.881369 6 C s
14 -9.838684 1 O s 275 -9.333202 10 C s
364 9.066763 18 H s 271 -8.922726 10 C s
Vector 100 Occ=0.000000D+00 E= 4.143053D-01
MO Center= -1.4D+00, -2.2D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.470426 2 C s 130 -33.665614 5 C s
72 -24.272706 3 C s 188 16.908213 7 C s
246 13.009490 9 C s 74 12.291160 3 C py
161 -12.025825 6 C py 73 10.777522 3 C px
189 -8.941672 7 C px 160 -8.175537 6 C px
Vector 101 Occ=0.000000D+00 E= 4.356647D-01
MO Center= 1.5D+00, 4.9D-01, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.627984 7 C s 72 10.126553 3 C s
217 -9.983805 8 C s 130 7.387613 5 C s
275 7.065421 10 C s 276 6.856843 10 C px
242 -6.003462 9 C s 160 5.955690 6 C px
248 4.811875 9 C py 155 4.708126 6 C s
Vector 102 Occ=0.000000D+00 E= 4.369091D-01
MO Center= 1.8D+00, 5.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.455980 2 C s 217 -13.404445 8 C s
276 10.804032 10 C px 74 8.934778 3 C py
131 7.971343 5 C px 73 7.577217 3 C px
246 -7.432424 9 C s 72 6.202542 3 C s
218 5.987345 8 C px 160 5.502469 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401340D-01
MO Center= 1.1D+00, 3.6D-01, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.071006 5 C pz 217 -1.331035 8 C s
278 -1.153733 10 C pz 75 -1.126527 3 C pz
126 0.995960 5 C s 162 -0.922619 6 C pz
43 -0.880203 2 C s 159 0.729382 6 C s
213 -0.728240 8 C s 275 0.715887 10 C s
Vector 104 Occ=0.000000D+00 E= 4.570871D-01
MO Center= 3.2D-01, 1.5D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.937305 8 C s 131 11.160848 5 C px
246 -9.391773 9 C s 101 7.245606 4 O s
275 -6.590964 10 C s 132 6.395378 5 C py
130 6.156276 5 C s 74 -6.089251 3 C py
14 -5.447091 1 O s 155 -5.437067 6 C s
Vector 105 Occ=0.000000D+00 E= 4.676069D-01
MO Center= -1.2D+00, -1.1D+00, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.485739 2 C s 46 5.199059 2 C pz
130 -4.983756 5 C s 304 3.805629 12 H s
217 -3.582464 8 C s 314 -3.568758 13 H s
313 -2.950518 13 H s 246 2.870144 9 C s
74 2.526087 3 C py 68 2.505201 3 C s
Vector 106 Occ=0.000000D+00 E= 4.734065D-01
MO Center= -4.9D-02, -9.4D-02, -2.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.290916 5 C s 246 -13.291652 9 C s
43 -12.540460 2 C s 72 11.227828 3 C s
189 7.269590 7 C px 161 6.783523 6 C py
219 -6.518619 8 C py 184 5.488705 7 C s
68 -4.988569 3 C s 14 4.668615 1 O s
Vector 107 Occ=0.000000D+00 E= 4.844687D-01
MO Center= 5.8D-01, 4.1D-01, 9.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.526577 5 C s 43 -25.491660 2 C s
72 21.175039 3 C s 188 -16.604519 7 C s
246 -9.988499 9 C s 160 9.368242 6 C px
189 9.293429 7 C px 74 -8.427813 3 C py
277 -8.058564 10 C py 161 6.580133 6 C py
Vector 108 Occ=0.000000D+00 E= 4.930518D-01
MO Center= 6.5D-02, 5.3D-02, 6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.754422 8 C s 43 -16.672111 2 C s
275 -15.396017 10 C s 131 -10.958050 5 C px
68 -10.671341 3 C s 74 -10.624551 3 C py
248 -10.285391 9 C py 276 -9.693393 10 C px
271 7.611983 10 C s 72 -7.302690 3 C s
Vector 109 Occ=0.000000D+00 E= 5.006201D-01
MO Center= 1.7D-01, -6.2D-01, -1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.237474 9 C s 271 6.145024 10 C s
72 -4.857082 3 C s 74 -4.853840 3 C py
242 -4.809888 9 C s 217 4.766354 8 C s
43 -4.444780 2 C s 161 -3.902398 6 C py
131 -3.377482 5 C px 218 -3.217566 8 C px
Vector 110 Occ=0.000000D+00 E= 5.032912D-01
MO Center= 9.0D-01, -4.4D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.323494 9 C s 271 -8.200215 10 C s
246 -5.357833 9 C s 217 4.926346 8 C s
213 -4.295317 8 C s 247 -3.800805 9 C px
188 3.733872 7 C s 218 3.690995 8 C px
132 -3.555152 5 C py 276 -3.294246 10 C px
Vector 111 Occ=0.000000D+00 E= 5.143574D-01
MO Center= 1.1D+00, 7.2D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.450408 7 C s 43 16.122654 2 C s
130 -13.665904 5 C s 74 9.561554 3 C py
132 -7.358337 5 C py 217 -7.354843 8 C s
184 -7.123629 7 C s 246 -6.788784 9 C s
213 6.620849 8 C s 248 -6.055351 9 C py
Vector 112 Occ=0.000000D+00 E= 5.157098D-01
MO Center= 2.0D+00, 3.3D-01, -1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.451982 7 C s 43 7.622112 2 C s
130 -5.110044 5 C s 39 3.771884 2 C s
248 -3.540333 9 C py 74 3.217139 3 C py
213 2.805987 8 C s 184 -2.755636 7 C s
219 -2.410930 8 C py 72 -2.365160 3 C s
Vector 113 Occ=0.000000D+00 E= 5.195648D-01
MO Center= -7.0D-01, -2.1D-01, 8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.785004 8 C s 39 11.855380 2 C s
188 -11.641053 7 C s 130 9.983006 5 C s
131 8.590248 5 C px 132 8.145974 5 C py
73 -6.389204 3 C px 74 -6.240732 3 C py
246 5.949330 9 C s 160 -5.652698 6 C px
Vector 114 Occ=0.000000D+00 E= 5.259413D-01
MO Center= 1.1D+00, 5.0D-01, -3.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.153190 7 C s 130 -2.571288 5 C s
72 -1.986559 3 C s 248 -1.714547 9 C py
133 1.604378 5 C pz 219 -1.590150 8 C py
275 -1.529391 10 C s 131 -1.287154 5 C px
277 1.226724 10 C py 217 1.111765 8 C s
Vector 115 Occ=0.000000D+00 E= 5.599337D-01
MO Center= -2.3D-01, -6.1D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.894872 2 C s 188 4.632070 7 C s
303 -3.808592 12 H s 246 -3.347680 9 C s
39 2.743145 2 C s 42 -2.683071 2 C pz
46 -2.674476 2 C pz 160 -2.553107 6 C px
130 -2.513730 5 C s 75 2.369101 3 C pz
Vector 116 Occ=0.000000D+00 E= 5.612178D-01
MO Center= -3.2D-01, -5.9D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.503075 2 C s 188 8.089714 7 C s
130 -6.745500 5 C s 72 -6.066828 3 C s
217 6.056990 8 C s 39 5.430046 2 C s
160 -5.341140 6 C px 68 4.995294 3 C s
155 -4.575510 6 C s 184 4.283042 7 C s
Vector 117 Occ=0.000000D+00 E= 5.712352D-01
MO Center= 2.4D-01, 8.8D-02, 1.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.576261 5 C pz 43 2.413075 2 C s
130 -2.037612 5 C s 304 -2.042404 12 H s
217 1.990404 8 C s 72 -1.967254 3 C s
46 -1.936944 2 C pz 314 1.846860 13 H s
75 1.740346 3 C pz 42 1.586200 2 C pz
Vector 118 Occ=0.000000D+00 E= 5.846239D-01
MO Center= -7.2D-01, -1.4D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.410458 9 C s 72 20.766010 3 C s
217 -19.806385 8 C s 43 -17.688901 2 C s
130 16.783960 5 C s 159 14.067467 6 C s
189 13.821422 7 C px 161 11.779039 6 C py
219 -10.177954 8 C py 190 -8.879752 7 C py
Vector 119 Occ=0.000000D+00 E= 5.915629D-01
MO Center= 1.1D+00, 3.5D-01, -5.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.883011 9 C s 42 2.282131 2 C pz
72 -2.230612 3 C s 133 1.953708 5 C pz
43 -1.702663 2 C s 220 1.623260 8 C pz
131 -1.555401 5 C px 216 -1.520411 8 C pz
73 -1.512736 3 C px 130 -1.514643 5 C s
Vector 120 Occ=0.000000D+00 E= 6.064684D-01
MO Center= 1.2D+00, 1.9D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.613976 8 C s 43 -16.553269 2 C s
213 -12.805460 8 C s 276 -10.729573 10 C px
242 10.626659 9 C s 275 -9.161915 10 C s
184 8.908592 7 C s 72 -8.715841 3 C s
248 -7.570692 9 C py 271 -7.476619 10 C s
Vector 121 Occ=0.000000D+00 E= 6.092803D-01
MO Center= 7.7D-01, -6.1D-02, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.729176 8 C s 275 -6.849645 10 C s
213 -6.762269 8 C s 246 -6.634063 9 C s
242 6.458647 9 C s 130 6.341331 5 C s
248 -4.361678 9 C py 43 -4.168642 2 C s
159 -3.867627 6 C s 219 -3.874749 8 C py
Vector 122 Occ=0.000000D+00 E= 6.163976D-01
MO Center= -1.1D+00, -1.0D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 28.432029 9 C s 72 -18.549815 3 C s
130 -17.849172 5 C s 131 -16.291933 5 C px
43 -12.341350 2 C s 73 -12.296652 3 C px
159 10.889916 6 C s 161 -10.500512 6 C py
74 -9.916067 3 C py 276 -9.708852 10 C px
Vector 123 Occ=0.000000D+00 E= 6.200299D-01
MO Center= 1.0D+00, 2.2D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.235322 8 C s 130 15.361678 5 C s
131 14.499846 5 C px 159 -14.435703 6 C s
275 -14.163002 10 C s 68 12.493952 3 C s
248 -11.559438 9 C py 188 -10.933715 7 C s
242 9.544256 9 C s 276 -8.672241 10 C px
Vector 124 Occ=0.000000D+00 E= 6.268992D-01
MO Center= 2.3D-01, -4.6D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.521074 2 C s 39 13.019924 2 C s
74 12.346920 3 C py 73 11.463168 3 C px
159 -9.550274 6 C s 277 -8.336081 10 C py
247 7.628161 9 C px 184 -7.444534 7 C s
131 7.238719 5 C px 242 6.923231 9 C s
Vector 125 Occ=0.000000D+00 E= 6.292219D-01
MO Center= 4.2D-01, -2.4D-01, 1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.857007 8 C s 130 8.695905 5 C s
43 -7.689858 2 C s 184 6.186535 7 C s
188 -6.062806 7 C s 39 -5.466355 2 C s
271 4.291650 10 C s 275 -4.288874 10 C s
73 -4.122600 3 C px 74 -3.687949 3 C py
Vector 126 Occ=0.000000D+00 E= 6.324506D-01
MO Center= 1.3D+00, 3.1D-01, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.560463 2 C s 217 24.253157 8 C s
159 -24.019079 6 C s 131 16.390198 5 C px
188 -15.066050 7 C s 213 -14.878380 8 C s
275 -12.240808 10 C s 246 -12.039274 9 C s
74 11.391430 3 C py 39 10.980599 2 C s
Vector 127 Occ=0.000000D+00 E= 6.400416D-01
MO Center= 9.8D-01, 4.0D-01, -6.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.359500 5 C pz 188 3.338187 7 C s
278 -2.852167 10 C pz 162 -2.767976 6 C pz
246 -2.566868 9 C s 43 -2.518995 2 C s
249 2.521110 9 C pz 220 -2.491246 8 C pz
159 2.410558 6 C s 213 2.319238 8 C s
Vector 128 Occ=0.000000D+00 E= 6.424862D-01
MO Center= 1.3D+00, 2.7D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.664553 7 C s 219 -16.163395 8 C py
247 -14.594047 9 C px 130 -13.328045 5 C s
246 -11.250578 9 C s 72 -10.947578 3 C s
159 10.342395 6 C s 275 -8.959019 10 C s
155 8.894547 6 C s 277 8.194317 10 C py
Vector 129 Occ=0.000000D+00 E= 6.591958D-01
MO Center= 1.6D-01, -2.3D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.034294 2 C s 131 18.443819 5 C px
159 -10.892437 6 C s 74 9.222998 3 C py
68 -8.747779 3 C s 73 8.454683 3 C px
213 7.586662 8 C s 246 -7.561960 9 C s
184 6.668390 7 C s 39 6.265193 2 C s
Vector 130 Occ=0.000000D+00 E= 6.640978D-01
MO Center= 1.1D+00, 3.1D-01, -1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.704556 5 C s 43 -5.946073 2 C s
188 -5.665166 7 C s 217 3.676689 8 C s
72 3.012408 3 C s 277 -2.856163 10 C py
132 2.198382 5 C py 190 1.984777 7 C py
218 -1.983652 8 C px 68 1.936881 3 C s
Vector 131 Occ=0.000000D+00 E= 6.711483D-01
MO Center= 9.7D-01, 3.7D-01, -4.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.421860 8 C s 130 11.341539 5 C s
246 -8.762871 9 C s 275 -7.611466 10 C s
131 6.135676 5 C px 218 -6.010548 8 C px
248 -5.525276 9 C py 159 -5.019483 6 C s
72 4.897106 3 C s 161 4.847514 6 C py
Vector 132 Occ=0.000000D+00 E= 6.713593D-01
MO Center= 1.6D+00, 1.2D+00, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.430785 8 C s 130 47.353274 5 C s
188 -27.792575 7 C s 218 -22.795498 8 C px
275 -22.594429 10 C s 43 -21.721203 2 C s
159 -20.404006 6 C s 131 19.838452 5 C px
246 -16.443507 9 C s 190 15.730489 7 C py
Vector 133 Occ=0.000000D+00 E= 6.753826D-01
MO Center= 1.1D+00, 1.5D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.254459 8 C s 246 -14.720213 9 C s
248 -12.653257 9 C py 242 11.606861 9 C s
275 -11.434765 10 C s 184 -9.908293 7 C s
131 9.294069 5 C px 219 -7.296294 8 C py
130 6.543981 5 C s 276 -6.311864 10 C px
Vector 134 Occ=0.000000D+00 E= 6.778302D-01
MO Center= 7.0D-01, 8.6D-01, 1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.913866 9 C s 43 -21.454503 2 C s
188 -21.203643 7 C s 190 18.397997 7 C py
161 -17.220058 6 C py 248 13.699152 9 C py
277 -12.870432 10 C py 132 12.774404 5 C py
74 -12.515182 3 C py 131 -9.546086 5 C px
Vector 135 Occ=0.000000D+00 E= 6.920020D-01
MO Center= 5.8D-01, 1.6D-01, 2.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.794365 2 C s 130 -2.660663 5 C s
68 -1.525659 3 C s 71 -1.322916 3 C pz
188 1.230632 7 C s 72 -1.214005 3 C s
126 1.189411 5 C s 217 -1.090298 8 C s
73 0.965924 3 C px 74 0.903659 3 C py
Vector 136 Occ=0.000000D+00 E= 7.071449D-01
MO Center= 2.6D-01, 1.8D-01, 2.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.029210 2 C s 74 11.868186 3 C py
271 -8.572846 10 C s 131 8.298441 5 C px
155 7.979613 6 C s 159 -7.993644 6 C s
73 7.287363 3 C px 130 -5.777415 5 C s
126 -5.493491 5 C s 132 -5.411530 5 C py
Vector 137 Occ=0.000000D+00 E= 7.144785D-01
MO Center= 6.3D-01, 1.1D-01, 9.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.793759 9 C s 131 -11.736605 5 C px
126 9.835590 5 C s 39 -9.083281 2 C s
242 -8.185951 9 C s 72 -7.442594 3 C s
43 -7.300233 2 C s 248 6.337016 9 C py
130 -6.042924 5 C s 155 5.910450 6 C s
Vector 138 Occ=0.000000D+00 E= 7.305885D-01
MO Center= -3.1D-01, -2.2D-01, 1.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.328831 3 C s 126 -14.063201 5 C s
39 -10.591957 2 C s 271 10.093568 10 C s
188 -7.854485 7 C s 14 7.283918 1 O s
217 6.609978 8 C s 184 6.070770 7 C s
130 5.969255 5 C s 213 -5.547952 8 C s
Vector 139 Occ=0.000000D+00 E= 7.428093D-01
MO Center= 6.1D-01, 1.6D-01, 2.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.970589 5 C s 217 -2.709415 8 C s
68 -2.058052 3 C s 46 1.767146 2 C pz
184 -1.720245 7 C s 271 -1.634634 10 C s
129 1.611382 5 C pz 42 1.569001 2 C pz
190 -1.495815 7 C py 188 1.446642 7 C s
Vector 140 Occ=0.000000D+00 E= 7.661240D-01
MO Center= 8.0D-02, 4.7D-02, 4.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.720086 9 C s 188 -3.004641 7 C s
217 2.827789 8 C s 39 2.593509 2 C s
43 -2.485377 2 C s 184 1.810475 7 C s
215 -1.712946 8 C py 190 1.679172 7 C py
74 -1.542538 3 C py 155 -1.475966 6 C s
Vector 141 Occ=0.000000D+00 E= 7.709102D-01
MO Center= 1.6D+00, 5.6D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.172452 6 C s 184 -13.941056 7 C s
271 13.894200 10 C s 126 -12.741237 5 C s
213 11.637755 8 C s 242 -11.434384 9 C s
218 -5.454444 8 C px 127 -5.139327 5 C px
214 -4.930578 8 C px 275 -4.922792 10 C s
Vector 142 Occ=0.000000D+00 E= 7.791140D-01
MO Center= 1.3D+00, 1.8D-01, -9.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.527478 9 C s 188 -12.583980 7 C s
39 9.188785 2 C s 215 -7.966050 8 C py
217 7.693327 8 C s 242 -7.487732 9 C s
219 7.359760 8 C py 185 7.289074 7 C px
43 -6.997287 2 C s 190 6.948442 7 C py
Vector 143 Occ=0.000000D+00 E= 7.908204D-01
MO Center= 8.6D-01, 2.0D-01, -3.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -14.801364 8 C s 72 14.356988 3 C s
39 -11.159937 2 C s 130 11.204287 5 C s
188 -9.897259 7 C s 276 8.742433 10 C px
161 7.546251 6 C py 246 -7.214016 9 C s
275 6.726540 10 C s 160 6.552977 6 C px
Vector 144 Occ=0.000000D+00 E= 7.999686D-01
MO Center= -4.8D-01, -1.3D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.136153 2 C s 188 -3.778780 7 C s
217 -3.543855 8 C s 74 3.107208 3 C py
185 2.814298 7 C px 219 2.827677 8 C py
215 -2.493464 8 C py 39 -2.451125 2 C s
155 2.417260 6 C s 272 -2.403219 10 C px
Vector 145 Occ=0.000000D+00 E= 8.120805D-01
MO Center= -3.3D-01, -2.0D-02, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.301135 2 C s 43 -8.873074 2 C s
217 6.275137 8 C s 271 6.207695 10 C s
74 -5.819589 3 C py 70 5.231382 3 C py
188 4.903693 7 C s 73 -4.790820 3 C px
185 -4.167946 7 C px 272 4.100631 10 C px
Vector 146 Occ=0.000000D+00 E= 8.514344D-01
MO Center= -2.4D-02, -3.3D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.803919 5 C py 272 -8.963660 10 C px
43 8.579035 2 C s 39 8.020636 2 C s
130 -7.999677 5 C s 155 -7.404971 6 C s
14 -5.541689 1 O s 242 5.472693 9 C s
156 5.378728 6 C px 188 4.838653 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663257D-01
MO Center= 7.4D-01, -5.9D-02, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.175031 8 C s 126 19.425241 5 C s
39 18.220649 2 C s 68 -15.225308 3 C s
43 -9.799481 2 C s 276 -9.817986 10 C px
73 -8.979979 3 C px 74 -8.103070 3 C py
160 -7.147923 6 C px 248 -6.961813 9 C py
Vector 148 Occ=0.000000D+00 E= 9.229153D-01
MO Center= 6.1D-02, -4.5D-01, 8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.027254 5 C s 69 -1.702908 3 C px
155 1.573376 6 C s 128 -1.556930 5 C py
43 1.201380 2 C s 133 -1.154640 5 C pz
68 -1.086606 3 C s 271 -1.068781 10 C s
274 -0.981327 10 C pz 86 -0.926211 3 C dyz
Vector 149 Occ=0.000000D+00 E= 9.338068D-01
MO Center= 1.4D+00, 5.0D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.223172 10 C s 155 -9.791841 6 C s
128 7.559276 5 C py 273 7.589602 10 C py
186 -7.401319 7 C py 157 7.204685 6 C py
244 -5.648854 9 C py 242 -5.260543 9 C s
184 4.963252 7 C s 246 -4.957069 9 C s
Vector 150 Occ=0.000000D+00 E= 9.420341D-01
MO Center= -3.5D-01, -2.4D-01, 9.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.830935 5 C py 155 -12.025764 6 C s
271 12.081410 10 C s 70 -7.560687 3 C py
217 -6.283912 8 C s 246 -5.997064 9 C s
72 5.940410 3 C s 101 5.647050 4 O s
131 5.295425 5 C px 130 5.086029 5 C s
Vector 151 Occ=0.000000D+00 E= 9.427328D-01
MO Center= 7.3D-01, -7.7D-02, -4.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.243360 5 C py 155 -2.157114 6 C s
271 1.497366 10 C s 46 1.390917 2 C pz
304 1.261810 12 H s 42 1.208258 2 C pz
274 -1.209716 10 C pz 69 1.188580 3 C px
314 -0.985211 13 H s 184 0.870776 7 C s
Vector 152 Occ=0.000000D+00 E= 9.565892D-01
MO Center= 4.2D-02, 3.5D-02, 3.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.630154 5 C s 246 -11.659997 9 C s
131 10.339271 5 C px 72 9.603043 3 C s
68 -7.929755 3 C s 188 -7.263756 7 C s
127 -6.971936 5 C px 242 -6.230365 9 C s
271 5.333360 10 C s 69 -5.101738 3 C px
Vector 153 Occ=0.000000D+00 E= 9.836249D-01
MO Center= 5.8D-03, -2.0D-01, 8.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.429400 10 C s 213 7.604020 8 C s
188 -6.865919 7 C s 242 -6.371304 9 C s
126 6.242547 5 C s 128 6.168851 5 C py
39 -5.196811 2 C s 214 -5.088706 8 C px
277 -4.948289 10 C py 132 4.481600 5 C py
Vector 154 Occ=0.000000D+00 E= 9.954849D-01
MO Center= -2.2D-01, -5.1D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.472572 2 C s 242 4.406102 9 C s
213 -3.978552 8 C s 217 -3.683673 8 C s
131 3.016147 5 C px 276 3.003066 10 C px
214 2.840160 8 C px 39 2.776260 2 C s
246 -2.478620 9 C s 72 2.244430 3 C s
Vector 155 Occ=0.000000D+00 E= 1.004899D+00
MO Center= 6.1D-02, -1.6D-01, -9.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.840419 2 C s 131 5.708594 5 C px
68 -5.594051 3 C s 132 5.388011 5 C py
43 4.800395 2 C s 242 4.535056 9 C s
155 -3.955266 6 C s 188 -3.969946 7 C s
213 -3.945687 8 C s 101 3.715332 4 O s
Vector 156 Occ=0.000000D+00 E= 1.008026D+00
MO Center= 9.5D-01, 2.7D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.914092 5 C pz 158 -1.328421 6 C pz
216 1.221044 8 C pz 213 -1.111337 8 C s
287 1.028944 10 C dxz 242 0.981539 9 C s
245 -0.948269 9 C pz 200 -0.932221 7 C dxz
214 0.915350 8 C px 173 0.863659 6 C dyz
Vector 157 Occ=0.000000D+00 E= 1.037384D+00
MO Center= 1.9D-01, 5.0D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.044889 2 C s 43 6.744872 2 C s
128 -6.661133 5 C py 70 5.749142 3 C py
155 5.528818 6 C s 127 5.305673 5 C px
72 5.254762 3 C s 271 -5.072197 10 C s
246 -4.977212 9 C s 217 -4.557684 8 C s
Vector 158 Occ=0.000000D+00 E= 1.039901D+00
MO Center= -4.4D-01, 1.8D-01, 5.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.055165 2 C s 43 8.558920 2 C s
128 -8.212821 5 C py 70 7.111171 3 C py
127 6.570077 5 C px 155 6.459452 6 C s
271 -6.415180 10 C s 72 5.903957 3 C s
246 -5.889932 9 C s 217 -5.363622 8 C s
Vector 159 Occ=0.000000D+00 E= 1.056240D+00
MO Center= 8.7D-01, -3.9D-01, -8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.817086 5 C s 43 -2.439239 2 C s
271 2.339839 10 C s 39 -2.033743 2 C s
213 1.989356 8 C s 72 1.816443 3 C s
242 -1.800249 9 C s 274 -1.808381 10 C pz
126 -1.778572 5 C s 245 1.651214 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.073456D+00
MO Center= -6.3D-01, -4.8D-01, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.289960 5 C s 130 -8.423872 5 C s
155 -8.397538 6 C s 43 7.915553 2 C s
72 -7.334239 3 C s 213 -6.530772 8 C s
246 4.747949 9 C s 184 4.663266 7 C s
68 -4.323074 3 C s 271 -4.036738 10 C s
Vector 161 Occ=0.000000D+00 E= 1.075708D+00
MO Center= 6.6D-01, 1.7D-01, -5.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.285779 5 C s 68 -8.821402 3 C s
39 6.389899 2 C s 155 -6.147240 6 C s
43 5.878706 2 C s 159 -4.474984 6 C s
213 -4.061119 8 C s 217 3.874656 8 C s
131 3.712224 5 C px 242 -3.091719 9 C s
Vector 162 Occ=0.000000D+00 E= 1.079484D+00
MO Center= -9.0D-01, -2.8D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.920895 5 C s 72 19.070473 3 C s
242 -13.992085 9 C s 246 -13.707305 9 C s
188 -12.318539 7 C s 184 -10.812749 7 C s
213 10.175239 8 C s 155 9.095385 6 C s
271 8.872996 10 C s 43 -8.793727 2 C s
Vector 163 Occ=0.000000D+00 E= 1.099711D+00
MO Center= 1.1D+00, -2.7D-02, -2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.488832 10 C s 155 -9.088015 6 C s
128 7.598140 5 C py 242 -6.441782 9 C s
72 -6.359945 3 C s 217 4.735265 8 C s
130 -4.584405 5 C s 184 4.554240 7 C s
70 -4.182570 3 C py 246 4.148675 9 C s
Vector 164 Occ=0.000000D+00 E= 1.103413D+00
MO Center= -5.1D-01, -2.2D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.249545 2 C s 127 10.866816 5 C px
68 10.569274 3 C s 126 -9.147821 5 C s
69 8.211213 3 C px 131 7.871078 5 C px
39 7.668689 2 C s 14 -5.966241 1 O s
155 -4.768708 6 C s 74 4.332007 3 C py
Vector 165 Occ=0.000000D+00 E= 1.108462D+00
MO Center= 2.0D-01, 5.1D-02, -5.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.056795 2 C s 271 -6.394524 10 C s
127 6.175887 5 C px 131 5.283457 5 C px
39 4.611131 2 C s 68 4.622486 3 C s
246 -3.895025 9 C s 242 3.787507 9 C s
72 3.440453 3 C s 69 3.419314 3 C px
Vector 166 Occ=0.000000D+00 E= 1.120950D+00
MO Center= -7.0D-01, 4.3D-01, 5.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 20.019063 10 C s 127 -18.034764 5 C px
155 16.814863 6 C s 68 -15.169583 3 C s
213 14.409746 8 C s 242 -14.307285 9 C s
43 -13.572206 2 C s 184 -11.570273 7 C s
74 -10.781802 3 C py 246 10.778884 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126997D+00
MO Center= -9.3D-01, 3.9D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.500494 6 C s 242 -7.856733 9 C s
184 -7.562447 7 C s 213 7.461976 8 C s
271 7.105253 10 C s 43 -6.400912 2 C s
127 -5.809297 5 C px 68 -5.197856 3 C s
126 -5.036076 5 C s 246 4.894380 9 C s
Vector 168 Occ=0.000000D+00 E= 1.135733D+00
MO Center= 2.8D-01, 2.7D-02, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.402252 9 C s 126 23.161436 5 C s
155 -22.975207 6 C s 184 22.923697 7 C s
213 -21.087211 8 C s 271 -14.698741 10 C s
186 -10.387734 7 C py 214 10.263025 8 C px
217 -10.138637 8 C s 243 -7.974990 9 C px
Vector 169 Occ=0.000000D+00 E= 1.152412D+00
MO Center= -1.1D+00, -2.6D-01, 1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.553478 6 C s 126 7.482206 5 C s
242 7.153449 9 C s 184 6.980163 7 C s
213 -5.787626 8 C s 43 -5.077465 2 C s
271 -4.692976 10 C s 130 3.432142 5 C s
186 -3.005995 7 C py 214 2.924178 8 C px
Vector 170 Occ=0.000000D+00 E= 1.153692D+00
MO Center= -1.2D+00, -6.8D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.255461 2 C s 184 -18.515208 7 C s
213 17.485897 8 C s 155 16.752101 6 C s
242 -15.158450 9 C s 271 15.037640 10 C s
130 -14.001218 5 C s 126 -10.353015 5 C s
127 -8.739555 5 C px 74 8.005967 3 C py
Vector 171 Occ=0.000000D+00 E= 1.162704D+00
MO Center= -1.6D-01, 7.4D-02, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.136523 10 C s 126 -14.613772 5 C s
184 -13.513073 7 C s 68 11.621531 3 C s
155 10.746104 6 C s 242 -10.412068 9 C s
213 9.152917 8 C s 273 8.191843 10 C py
217 -8.066205 8 C s 188 7.273867 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175403D+00
MO Center= 9.4D-01, -3.5D-01, -4.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.145865 8 C s 43 -10.613743 2 C s
276 -8.220302 10 C px 74 -7.689121 3 C py
275 -7.203802 10 C s 73 -7.071224 3 C px
72 -6.659565 3 C s 155 -6.451188 6 C s
184 -6.027316 7 C s 242 5.528549 9 C s
Vector 173 Occ=0.000000D+00 E= 1.179757D+00
MO Center= -7.8D-01, -7.1D-01, 1.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.539210 5 C s 271 -18.540312 10 C s
184 16.316892 7 C s 155 -14.606395 6 C s
213 -14.170842 8 C s 39 -12.658479 2 C s
127 10.735285 5 C px 242 10.229248 9 C s
273 -9.038049 10 C py 186 -6.332285 7 C py
Vector 174 Occ=0.000000D+00 E= 1.202786D+00
MO Center= 2.7D-01, 4.3D-01, 3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.669989 7 C s 271 -16.775811 10 C s
127 12.873101 5 C px 242 12.598159 9 C s
68 12.535027 3 C s 130 12.513979 5 C s
155 -11.453579 6 C s 188 -10.478081 7 C s
156 -9.416704 6 C px 72 8.209285 3 C s
Vector 175 Occ=0.000000D+00 E= 1.220213D+00
MO Center= -1.4D+00, -8.9D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.167469 5 C s 46 2.948877 2 C pz
213 -2.838715 8 C s 217 2.484991 8 C s
57 2.327589 2 C dyz 304 2.108446 12 H s
314 -1.893039 13 H s 188 1.555391 7 C s
13 1.537229 1 O pz 244 1.504152 9 C py
Vector 176 Occ=0.000000D+00 E= 1.221806D+00
MO Center= -1.8D-01, 3.7D-01, 9.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.235770 6 C s 246 10.840033 9 C s
130 -9.304511 5 C s 217 -8.457689 8 C s
68 -7.680379 3 C s 128 -7.245477 5 C py
219 7.049609 8 C py 184 6.936755 7 C s
39 6.841972 2 C s 275 5.959517 10 C s
Vector 177 Occ=0.000000D+00 E= 1.224907D+00
MO Center= 4.8D-01, -7.5D-02, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.484138 8 C s 126 -18.989214 5 C s
242 -10.298509 9 C s 43 9.837854 2 C s
184 -8.251183 7 C s 244 -7.540615 9 C py
214 -7.117910 8 C px 186 5.799511 7 C py
271 5.493193 10 C s 131 5.310600 5 C px
Vector 178 Occ=0.000000D+00 E= 1.247193D+00
MO Center= -3.7D-01, -5.5D-01, 6.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.548632 8 C s 43 2.429361 2 C s
130 -2.285596 5 C s 242 -2.115505 9 C s
155 1.985267 6 C s 39 1.624812 2 C s
55 1.514421 2 C dxz 42 1.500533 2 C pz
127 -1.455915 5 C px 57 1.443128 2 C dyz
Vector 179 Occ=0.000000D+00 E= 1.255251D+00
MO Center= 7.6D-02, -2.4D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.656695 2 C s 246 8.612162 9 C s
68 8.066360 3 C s 217 6.992599 8 C s
72 -6.933636 3 C s 159 -6.786163 6 C s
189 -6.765529 7 C px 242 -6.263985 9 C s
219 6.068691 8 C py 74 5.602147 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258100D+00
MO Center= -2.3D-01, -6.0D-02, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.692776 8 C s 184 -8.131364 7 C s
39 8.087245 2 C s 43 7.930038 2 C s
68 7.232602 3 C s 275 -6.569048 10 C s
131 6.068937 5 C px 242 -5.646963 9 C s
159 -5.510258 6 C s 156 4.784646 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286364D+00
MO Center= 7.2D-01, 1.9D-01, 2.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.804049 2 C s 126 10.514067 5 C s
217 -8.473637 8 C s 271 -8.226239 10 C s
68 -7.551211 3 C s 74 6.873900 3 C py
246 -6.696429 9 C s 242 6.254031 9 C s
73 5.941109 3 C px 155 5.799394 6 C s
Vector 182 Occ=0.000000D+00 E= 1.290691D+00
MO Center= 6.5D-01, 8.2D-02, -6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.881491 5 C s 217 -4.887965 8 C s
271 -3.364504 10 C s 242 2.565538 9 C s
43 2.063139 2 C s 130 -1.943667 5 C s
275 1.832959 10 C s 74 1.807592 3 C py
69 -1.778625 3 C px 128 -1.695136 5 C py
Vector 183 Occ=0.000000D+00 E= 1.300391D+00
MO Center= 3.0D-01, 3.3D-01, 9.9D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.257329 5 C s 271 -17.565357 10 C s
68 14.332300 3 C s 217 -11.970674 8 C s
155 -9.749058 6 C s 159 9.219555 6 C s
242 6.943422 9 C s 275 6.744914 10 C s
127 6.533721 5 C px 43 -6.460608 2 C s
Vector 184 Occ=0.000000D+00 E= 1.315895D+00
MO Center= 1.0D+00, 5.2D-02, -5.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.563881 2 C s 97 -6.570224 4 O s
43 6.233022 2 C s 70 4.930271 3 C py
242 -4.478136 9 C s 217 4.046641 8 C s
128 -3.868123 5 C py 69 -3.482604 3 C px
159 -3.175578 6 C s 68 -3.129374 3 C s
Vector 185 Occ=0.000000D+00 E= 1.333803D+00
MO Center= 1.9D-01, 2.2D-01, 2.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.315903 2 C pz 43 1.766773 2 C s
55 1.535711 2 C dxz 231 -1.500897 8 C dyz
86 1.321436 3 C dyz 173 1.288301 6 C dyz
71 -1.255952 3 C pz 200 1.222911 7 C dxz
130 -1.203893 5 C s 302 1.169948 12 H s
Vector 186 Occ=0.000000D+00 E= 1.336455D+00
MO Center= 1.7D+00, 1.2D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.551097 5 C s 242 11.311502 9 C s
246 -9.129104 9 C s 72 8.512170 3 C s
131 8.528026 5 C px 271 -8.390020 10 C s
189 4.294791 7 C px 277 -4.220181 10 C py
188 -4.035087 7 C s 272 -3.515605 10 C px
Vector 187 Occ=0.000000D+00 E= 1.339375D+00
MO Center= 8.8D-01, 4.4D-01, -3.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.042838 9 C s 242 -9.923367 9 C s
188 -9.291368 7 C s 215 -9.301967 8 C py
271 -8.701665 10 C s 43 -7.532122 2 C s
217 6.941657 8 C s 244 -6.743924 9 C py
68 6.403864 3 C s 73 -5.975994 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347045D+00
MO Center= 8.2D-01, 1.3D-01, -4.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.017698 2 C s 155 -11.492161 6 C s
242 -10.883180 9 C s 217 -10.581079 8 C s
213 9.117853 8 C s 271 9.055133 10 C s
131 8.821445 5 C px 72 8.324384 3 C s
276 7.878121 10 C px 246 -6.812968 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362344D+00
MO Center= 9.2D-01, 3.9D-01, -3.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.118218 6 C s 184 -13.040134 7 C s
242 10.875157 9 C s 43 10.520358 2 C s
185 10.029482 7 C px 272 -8.893059 10 C px
156 8.406828 6 C px 243 -8.289321 9 C px
215 -7.394227 8 C py 271 -7.100838 10 C s
Vector 190 Occ=0.000000D+00 E= 1.373822D+00
MO Center= 1.2D+00, 3.7D-01, -8.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.773123 5 C s 289 -2.067473 10 C dyz
242 -2.029393 9 C s 202 1.842412 7 C dyz
213 1.387005 8 C s 42 1.362320 2 C pz
171 1.343571 6 C dxz 159 1.280508 6 C s
217 -1.279230 8 C s 200 1.251712 7 C dxz
Vector 191 Occ=0.000000D+00 E= 1.382014D+00
MO Center= 1.1D+00, 2.4D-01, -6.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.346074 7 C s 242 -6.027847 9 C s
217 -5.961590 8 C s 126 5.916138 5 C s
213 4.892761 8 C s 214 -3.498292 8 C px
275 3.036652 10 C s 246 2.759856 9 C s
218 -2.520019 8 C px 159 2.471548 6 C s
Vector 192 Occ=0.000000D+00 E= 1.385179D+00
MO Center= 8.8D-01, 2.0D-01, -6.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.195401 7 C s 217 6.198391 8 C s
242 6.183623 9 C s 213 -4.626111 8 C s
126 -4.220348 5 C s 271 -3.685955 10 C s
214 3.536722 8 C px 246 -3.530830 9 C s
275 -3.279508 10 C s 130 3.074414 5 C s
Vector 193 Occ=0.000000D+00 E= 1.399778D+00
MO Center= 4.4D-01, 4.4D-01, 2.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.812501 5 C s 155 -8.911295 6 C s
213 -8.500440 8 C s 188 -7.283737 7 C s
68 -7.244208 3 C s 271 7.128982 10 C s
157 6.238501 6 C py 186 -4.672719 7 C py
247 4.123380 9 C px 219 3.787448 8 C py
Vector 194 Occ=0.000000D+00 E= 1.407506D+00
MO Center= 3.6D-01, 9.3D-02, 2.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.064674 7 C s 246 8.166351 9 C s
155 -7.752324 6 C s 97 -7.170008 4 O s
69 -6.853590 3 C px 68 6.646045 3 C s
242 6.171440 9 C s 213 -6.086747 8 C s
219 5.705243 8 C py 189 -5.065837 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417138D+00
MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.892240 8 C s 184 -16.484783 7 C s
271 15.358872 10 C s 242 -14.642806 9 C s
246 7.275973 9 C s 161 -6.287743 6 C py
128 6.045486 5 C py 72 -5.949050 3 C s
214 -5.954161 8 C px 244 -5.682373 9 C py
Vector 196 Occ=0.000000D+00 E= 1.426451D+00
MO Center= -2.0D-01, -4.1D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.238402 6 C s 43 10.627681 2 C s
242 -9.396762 9 C s 213 9.007459 8 C s
130 -8.012909 5 C s 185 6.466184 7 C px
184 -6.412704 7 C s 68 -6.002421 3 C s
70 5.939625 3 C py 215 -5.740415 8 C py
Vector 197 Occ=0.000000D+00 E= 1.435939D+00
MO Center= -8.0D-01, -7.1D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 15.012962 5 C py 155 -13.968500 6 C s
157 8.952821 6 C py 184 7.302481 7 C s
272 -6.987036 10 C px 43 -6.828843 2 C s
213 -6.089137 8 C s 70 -5.905457 3 C py
97 5.893001 4 O s 39 -4.963223 2 C s
Vector 198 Occ=0.000000D+00 E= 1.440798D+00
MO Center= -5.1D-01, -6.9D-01, 1.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.982147 5 C py 157 9.339384 6 C py
272 -9.291386 10 C px 185 7.316895 7 C px
215 -7.191323 8 C py 155 -6.960459 6 C s
184 6.642528 7 C s 243 -6.536634 9 C px
156 5.539295 6 C px 126 5.245041 5 C s
Vector 199 Occ=0.000000D+00 E= 1.486649D+00
MO Center= 6.3D-01, -1.6D-01, -1.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.421972 5 C s 271 -17.156175 10 C s
155 -14.251891 6 C s 68 -11.672317 3 C s
242 10.592650 9 C s 184 10.523862 7 C s
217 -8.332487 8 C s 273 -6.997167 10 C py
130 -6.079565 5 C s 275 5.779256 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494155D+00
MO Center= -2.2D-01, -2.7D-01, 7.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.556857 10 C s 130 12.948407 5 C s
126 -12.635649 5 C s 188 -11.775064 7 C s
242 -10.940902 9 C s 155 10.850125 6 C s
213 10.592939 8 C s 217 10.164258 8 C s
68 8.442001 3 C s 131 7.943705 5 C px
Vector 201 Occ=0.000000D+00 E= 1.510528D+00
MO Center= -1.2D+00, -1.1D+00, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.101445 5 C s 39 15.001222 2 C s
43 14.686175 2 C s 271 -11.530218 10 C s
155 -10.324668 6 C s 184 9.741800 7 C s
217 8.893399 8 C s 242 8.186608 9 C s
68 -7.694976 3 C s 213 -6.121992 8 C s
Vector 202 Occ=0.000000D+00 E= 1.530325D+00
MO Center= 5.8D-02, 3.8D-01, 5.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.363392 7 C s 184 -11.205730 7 C s
155 10.909116 6 C s 213 8.145794 8 C s
246 -7.969138 9 C s 190 -6.663343 7 C py
248 -6.338547 9 C py 277 6.002401 10 C py
159 5.795076 6 C s 132 -5.497857 5 C py
Vector 203 Occ=0.000000D+00 E= 1.537044D+00
MO Center= 1.9D+00, 3.8D-01, -1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.464137 8 C s 130 25.448454 5 C s
275 -16.380938 10 C s 159 -14.912634 6 C s
131 12.832069 5 C px 188 -12.791144 7 C s
246 -12.661568 9 C s 218 -12.223151 8 C px
213 -11.002466 8 C s 248 -9.662378 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544379D+00
MO Center= -7.4D-02, -6.9D-01, 6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.157801 9 C s 271 -13.576615 10 C s
155 -12.435921 6 C s 213 -12.358921 8 C s
126 10.554968 5 C s 184 9.086772 7 C s
128 7.416530 5 C py 39 6.830176 2 C s
97 5.718038 4 O s 70 -5.241168 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567755D+00
MO Center= 1.2D+00, 5.4D-01, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.365144 2 C s 246 -3.685563 9 C s
131 3.003807 5 C px 155 2.778386 6 C s
74 2.438626 3 C py 161 2.202609 6 C py
202 2.165352 7 C dyz 184 -2.122852 7 C s
229 -2.112825 8 C dxz 289 2.089610 10 C dyz
Vector 206 Occ=0.000000D+00 E= 1.573754D+00
MO Center= 6.9D-01, 4.2D-01, -3.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.715360 6 C s 43 15.229036 2 C s
246 -12.929450 9 C s 184 -11.559331 7 C s
188 10.502342 7 C s 190 -9.982035 7 C py
74 9.624393 3 C py 271 -8.577359 10 C s
217 -8.458729 8 C s 161 8.173751 6 C py
Vector 207 Occ=0.000000D+00 E= 1.597897D+00
MO Center= -3.6D-01, -3.4D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.657169 2 C s 271 11.375919 10 C s
128 9.699505 5 C py 126 -8.586183 5 C s
131 7.758948 5 C px 159 -5.866999 6 C s
73 5.800455 3 C px 272 -5.300082 10 C px
188 -4.818982 7 C s 97 4.463705 4 O s
Vector 208 Occ=0.000000D+00 E= 1.606472D+00
MO Center= 5.8D-01, 1.1D-01, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.736287 2 C s 271 6.180419 10 C s
126 -5.581449 5 C s 128 5.208405 5 C py
131 4.720015 5 C px 73 3.870797 3 C px
159 -3.335663 6 C s 74 3.091576 3 C py
272 -3.029642 10 C px 246 -2.827159 9 C s
Vector 209 Occ=0.000000D+00 E= 1.642737D+00
MO Center= -1.6D+00, -8.5D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.703154 2 C s 68 -12.726292 3 C s
126 12.545000 5 C s 217 10.983152 8 C s
35 -8.135270 2 C s 130 7.420370 5 C s
43 -6.359181 2 C s 155 -6.167604 6 C s
58 -5.949966 2 C dzz 97 -5.964584 4 O s
Vector 210 Occ=0.000000D+00 E= 1.694258D+00
MO Center= 9.3D-02, 4.5D-03, 4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.766263 5 C s 39 -6.712300 2 C s
188 4.908312 7 C s 155 -4.784127 6 C s
69 -4.563382 3 C px 218 4.179811 8 C px
277 4.197117 10 C py 130 -3.960420 5 C s
43 -3.848361 2 C s 159 3.689903 6 C s
Vector 211 Occ=0.000000D+00 E= 1.701969D+00
MO Center= 2.8D-01, 1.7D-01, 2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.133097 5 C s 43 -12.078425 2 C s
130 8.405695 5 C s 68 -7.843887 3 C s
271 -7.088636 10 C s 69 -6.943181 3 C px
155 -6.731882 6 C s 184 6.635245 7 C s
213 -6.127929 8 C s 242 6.066623 9 C s
Vector 212 Occ=0.000000D+00 E= 1.741797D+00
MO Center= 1.3D+00, 4.1D-01, -8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.953985 7 C s 246 -3.789763 9 C s
219 -3.601271 8 C py 39 -3.539789 2 C s
247 -3.116958 9 C px 43 -2.922276 2 C s
242 -2.852204 9 C s 352 2.845686 17 H s
189 2.828574 7 C px 362 2.821293 18 H s
Vector 213 Occ=0.000000D+00 E= 1.784793D+00
MO Center= 1.4D-01, -4.8D-01, 3.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.302629 2 C s 271 -10.475705 10 C s
127 6.333738 5 C px 126 5.706586 5 C s
242 5.716088 9 C s 128 -5.186737 5 C py
70 4.881543 3 C py 273 -4.729463 10 C py
68 -3.344327 3 C s 35 -3.249411 2 C s
Vector 214 Occ=0.000000D+00 E= 1.801491D+00
MO Center= -1.9D+00, -1.5D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.394093 5 C s 142 -1.713579 5 C dxz
68 -1.447213 3 C s 86 -1.350419 3 C dyz
271 -1.305414 10 C s 84 -1.277563 3 C dxz
113 1.189884 4 O dxz 289 1.123538 10 C dyz
57 -1.049254 2 C dyz 69 -0.991788 3 C px
Vector 215 Occ=0.000000D+00 E= 1.876598D+00
MO Center= 1.6D+00, 7.6D-01, -1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.349571 2 C s 43 4.722193 2 C s
246 -4.524461 9 C s 185 3.924298 7 C px
215 -3.806022 8 C py 128 3.519601 5 C py
199 3.522238 7 C dxy 69 3.256617 3 C px
141 -3.218753 5 C dxy 228 -3.233499 8 C dxy
Vector 216 Occ=0.000000D+00 E= 1.896473D+00
MO Center= -2.2D+00, -8.5D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.542646 2 C dyz 84 1.857219 3 C dxz
302 -1.557639 12 H s 28 -1.389903 1 O dyz
142 1.389115 5 C dxz 312 1.391801 13 H s
69 -1.372922 3 C px 39 -1.203992 2 C s
155 1.177382 6 C s 127 -1.138805 5 C px
Vector 217 Occ=0.000000D+00 E= 1.923456D+00
MO Center= -6.6D-01, 1.8D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.778645 2 C s 155 -8.130584 6 C s
184 7.000593 7 C s 170 -5.453464 6 C dxy
127 4.743378 5 C px 213 -4.620547 8 C s
35 -3.836933 2 C s 199 -3.797367 7 C dxy
156 -3.761473 6 C px 69 3.704780 3 C px
Vector 218 Occ=0.000000D+00 E= 1.964147D+00
MO Center= -2.2D+00, -7.2D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.752426 2 C dxz 86 -1.276061 3 C dyz
26 1.167217 1 O dxz 28 1.055049 1 O dyz
144 1.040438 5 C dyz 13 0.964566 1 O pz
43 -0.954883 2 C s 115 -0.918134 4 O dyz
57 -0.900249 2 C dyz 113 0.900521 4 O dxz
Vector 219 Occ=0.000000D+00 E= 1.982947D+00
MO Center= 2.3D+00, 7.6D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.468561 8 C s 213 6.224678 8 C s
242 -4.358663 9 C s 257 -4.028884 9 C dxy
228 -3.981359 8 C dxy 275 -3.102524 10 C s
244 -3.078239 9 C py 72 -2.798779 3 C s
230 2.734405 8 C dyy 155 -2.592558 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999651D+00
MO Center= 1.9D+00, 7.7D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.223129 7 C s 39 -4.498345 2 C s
43 -4.205487 2 C s 198 3.550851 7 C dxx
213 -3.522485 8 C s 286 -3.405313 10 C dxy
155 -3.304620 6 C s 217 -3.134594 8 C s
159 3.023014 6 C s 230 -2.892249 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.037212D+00
MO Center= 9.3D-01, 1.3D-01, -4.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.074559 9 C s 184 8.110759 7 C s
213 -7.663890 8 C s 271 -7.306211 10 C s
155 -6.983133 6 C s 126 5.507122 5 C s
257 5.379424 9 C dxy 286 4.833771 10 C dxy
127 4.395003 5 C px 214 4.044020 8 C px
Vector 222 Occ=0.000000D+00 E= 2.095627D+00
MO Center= 3.2D-01, 1.5D-01, 1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.559812 9 C s 213 -6.921839 8 C s
267 -6.801872 10 C s 39 -6.599786 2 C s
184 6.619076 7 C s 68 6.438522 3 C s
140 6.349354 5 C dxx 151 -5.987984 6 C s
169 -6.006319 6 C dxx 217 -5.660522 8 C s
Vector 223 Occ=0.000000D+00 E= 2.141323D+00
MO Center= -1.2D+00, -3.7D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.295872 5 C dxy 43 -4.573529 2 C s
83 4.103340 3 C dxy 69 -3.222438 3 C px
170 3.151315 6 C dxy 362 3.067096 18 H s
292 -2.798028 11 H s 288 -2.620384 10 C dyy
246 2.321197 9 C s 151 -2.244629 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155388D+00
MO Center= -2.1D+00, -8.0D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.833546 2 C dxz 302 1.687524 12 H s
26 1.634054 1 O dxz 84 -1.632369 3 C dxz
86 1.496482 3 C dyz 312 -1.319682 13 H s
246 1.245784 9 C s 141 1.073886 5 C dxy
115 1.055355 4 O dyz 72 -1.009902 3 C s
Vector 225 Occ=0.000000D+00 E= 2.210898D+00
MO Center= 2.1D-04, -1.9D-01, 4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.784744 6 C dxy 155 7.375773 6 C s
126 -6.838240 5 C s 184 -5.998977 7 C s
143 -5.646514 5 C dyy 322 5.531883 14 H s
285 5.101818 10 C dxx 271 4.981800 10 C s
43 -4.933721 2 C s 10 -4.663170 1 O s
Vector 226 Occ=0.000000D+00 E= 2.232217D+00
MO Center= -1.8D+00, -9.2D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.865235 2 C s 130 -7.465827 5 C s
217 -5.598654 8 C s 10 -5.461501 1 O s
74 5.440528 3 C py 362 -4.770367 18 H s
288 4.739788 10 C dyy 271 -4.454999 10 C s
170 -4.279858 6 C dxy 140 -4.173736 5 C dxx
Vector 227 Occ=0.000000D+00 E= 2.288679D+00
MO Center= 8.0D-01, 5.4D-01, -3.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.666705 7 C dyy 332 -11.276747 15 H s
184 -9.182876 7 C s 227 -8.705211 8 C dxx
180 8.339686 7 C s 342 8.068213 16 H s
322 7.531276 14 H s 170 6.984146 6 C dxy
213 6.596540 8 C s 209 -5.961408 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306096D+00
MO Center= 9.7D-01, -1.7D-01, -6.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.350273 9 C dxy 352 13.480512 17 H s
242 12.546174 9 C s 213 -12.447666 8 C s
227 12.166134 8 C dxx 342 -12.126362 16 H s
362 -9.077625 18 H s 288 8.643403 10 C dyy
238 -8.489121 9 C s 271 -8.199218 10 C s
Vector 229 Occ=0.000000D+00 E= 2.367502D+00
MO Center= -1.8D+00, -8.6D-01, 2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.343561 8 C s 217 -7.156772 8 C s
170 6.784584 6 C dxy 257 -6.613182 9 C dxy
332 -6.498745 15 H s 39 -6.433904 2 C s
201 6.381384 7 C dyy 126 -6.262807 5 C s
184 -6.214422 7 C s 342 6.213226 16 H s
Vector 230 Occ=0.000000D+00 E= 2.430948D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.824598 1 O s 39 -7.216621 2 C s
292 -6.383653 11 H s 271 6.314711 10 C s
257 -5.585755 9 C dxy 352 -4.797350 17 H s
288 -4.619032 10 C dyy 362 4.445954 18 H s
70 -4.384942 3 C py 83 -4.214775 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.601750D+00
MO Center= -1.8D+00, 4.3D-01, 2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.333998 4 O s 70 -6.322162 3 C py
271 5.324347 10 C s 128 4.904536 5 C py
69 4.526193 3 C px 101 4.460523 4 O s
98 4.299581 4 O px 68 -4.018251 3 C s
99 -3.189836 4 O py 64 -2.908617 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611544D+00
MO Center= 3.7D-01, -7.2D-02, 7.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.150221 4 O s 302 -1.584405 12 H s
312 1.410227 13 H s 70 -1.303995 3 C py
271 1.077001 10 C s 42 -1.029211 2 C pz
101 0.968999 4 O s 68 -0.897950 3 C s
74 -0.893644 3 C py 43 -0.806296 2 C s
Vector 233 Occ=0.000000D+00 E= 2.630824D+00
MO Center= -1.3D+00, 3.6D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.213996 2 C s 74 8.328497 3 C py
97 -6.004047 4 O s 141 -5.956394 5 C dxy
170 -5.786561 6 C dxy 73 5.444528 3 C px
130 -4.924693 5 C s 322 -4.627146 14 H s
82 4.338466 3 C dxx 332 4.351550 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656904D+00
MO Center= 4.1D-01, -3.6D-01, -1.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.942607 12 H s 312 -1.676436 13 H s
46 -1.382766 2 C pz 42 1.226522 2 C pz
304 -1.089247 12 H s 314 1.034457 13 H s
301 -0.728446 12 H s 141 0.721893 5 C dxy
311 0.666696 13 H s 183 -0.645367 7 C pz
Vector 235 Occ=0.000000D+00 E= 2.770726D+00
MO Center= -1.5D+00, -7.3D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.322349 8 C s 246 -6.115224 9 C s
72 6.055729 3 C s 276 4.629587 10 C px
130 3.777821 5 C s 160 3.490980 6 C px
131 3.320077 5 C px 188 -3.303549 7 C s
161 3.170543 6 C py 73 3.138957 3 C px
Vector 236 Occ=0.000000D+00 E= 2.782850D+00
MO Center= 2.1D+00, 6.6D-01, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.179404 7 C pz 241 -1.175832 9 C pz
179 -0.872372 7 C pz 237 0.872977 9 C pz
231 -0.718636 8 C dyz 217 0.655464 8 C s
246 0.610964 9 C s 72 -0.602575 3 C s
276 -0.477022 10 C px 287 0.416656 10 C dxz
Vector 237 Occ=0.000000D+00 E= 2.790413D+00
MO Center= 2.1D+00, 6.1D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.376266 8 C pz 208 -1.006355 8 C pz
270 -0.762163 10 C pz 154 -0.707630 6 C pz
46 -0.570597 2 C pz 304 -0.565143 12 H s
266 0.560881 10 C pz 200 -0.543514 7 C dxz
150 0.521201 6 C pz 314 0.518661 13 H s
Vector 238 Occ=0.000000D+00 E= 2.816029D+00
MO Center= 1.3D+00, 3.4D-01, -8.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.259290 2 C s 68 4.728423 3 C s
127 4.397885 5 C px 126 -4.176489 5 C s
352 -3.702192 17 H s 131 3.140275 5 C px
332 -3.108017 15 H s 69 2.845825 3 C px
246 -2.638587 9 C s 217 -2.123540 8 C s
Vector 239 Occ=0.000000D+00 E= 2.827255D+00
MO Center= -1.0D-02, -3.3D-01, 6.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.678504 3 C s 126 -1.588995 5 C s
127 1.508364 5 C px 39 1.128656 2 C s
69 1.111290 3 C px 67 -0.984727 3 C pz
332 -0.952943 15 H s 43 0.939518 2 C s
352 -0.919112 17 H s 312 -0.833158 13 H s
Vector 240 Occ=0.000000D+00 E= 2.855884D+00
MO Center= 4.2D-01, 3.3D-01, 1.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.086440 6 C pz 312 0.880344 13 H s
270 -0.855723 10 C pz 84 -0.829679 3 C dxz
144 -0.818991 5 C dyz 150 -0.771100 6 C pz
302 -0.766845 12 H s 68 -0.717520 3 C s
133 0.697761 5 C pz 75 -0.673320 3 C pz
Vector 241 Occ=0.000000D+00 E= 2.895664D+00
MO Center= 1.1D+00, 3.5D-01, -8.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.156259 7 C s 43 3.755130 2 C s
362 -3.569323 18 H s 322 3.084029 14 H s
332 3.023282 15 H s 246 -2.673471 9 C s
352 -2.575710 17 H s 273 -2.212891 10 C py
130 -2.004488 5 C s 219 -1.821978 8 C py
Vector 242 Occ=0.000000D+00 E= 2.902031D+00
MO Center= 2.0D-01, 2.6D-01, 3.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.207564 3 C pz 125 -0.970917 5 C pz
63 -0.813406 3 C pz 217 -0.716623 8 C s
71 -0.685886 3 C pz 121 0.677343 5 C pz
42 0.592088 2 C pz 312 -0.579523 13 H s
276 0.565848 10 C px 129 0.561603 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987389D+00
MO Center= 1.2D+00, 3.9D-01, -8.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.457488 2 C s 342 4.504933 16 H s
271 -4.358889 10 C s 213 3.843894 8 C s
214 -3.808619 8 C px 126 3.656122 5 C s
127 3.589845 5 C px 273 -3.436991 10 C py
155 -3.261957 6 C s 217 3.201094 8 C s
Vector 244 Occ=0.000000D+00 E= 3.010809D+00
MO Center= 6.6D-01, 7.1D-02, -2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.242366 10 C s 43 -4.343703 2 C s
242 -4.316988 9 C s 97 3.446350 4 O s
352 -2.509811 17 H s 68 -2.479959 3 C s
288 -2.429067 10 C dyy 362 2.293203 18 H s
213 2.167981 8 C s 126 -2.127137 5 C s
Vector 245 Occ=0.000000D+00 E= 3.054443D+00
MO Center= 1.0D+00, 3.0D-01, -4.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.257878 13 H s 42 1.232576 2 C pz
71 -0.818247 3 C pz 302 0.763517 12 H s
67 0.732014 3 C pz 223 -0.604325 8 C dxz
196 -0.582402 7 C dyz 130 0.577763 5 C s
155 -0.562287 6 C s 242 -0.557399 9 C s
Vector 246 Occ=0.000000D+00 E= 3.056538D+00
MO Center= 1.1D+00, 3.3D-01, -5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.713763 10 C dxz 194 0.699392 7 C dxz
225 0.694842 8 C dyz 72 0.674578 3 C s
39 0.648564 2 C s 246 -0.641882 9 C s
252 -0.625312 9 C dxz 130 0.558128 5 C s
138 0.547517 5 C dyz 68 -0.540008 3 C s
Vector 247 Occ=0.000000D+00 E= 3.063964D+00
MO Center= 1.1D+00, 4.1D-01, -7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.348649 6 C s 184 -5.791946 7 C s
242 4.734045 9 C s 322 4.477417 14 H s
186 3.865615 7 C py 332 -3.871422 15 H s
352 3.501504 17 H s 157 -3.365284 6 C py
97 3.269775 4 O s 156 3.212877 6 C px
Vector 248 Occ=0.000000D+00 E= 3.067708D+00
MO Center= 1.3D-01, -5.8D-02, 2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -2.650200 18 H s 68 2.412205 3 C s
126 2.362655 5 C s 288 2.240327 10 C dyy
267 2.121925 10 C s 271 -2.042846 10 C s
127 2.019718 5 C px 155 -1.888305 6 C s
73 -1.847552 3 C px 140 -1.830833 5 C dxx
Vector 249 Occ=0.000000D+00 E= 3.107064D+00
MO Center= -3.5D-01, -5.2D-02, 8.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.589328 2 C s 97 4.310373 4 O s
213 3.597799 8 C s 39 3.397238 2 C s
342 3.105284 16 H s 74 2.933372 3 C py
352 -2.894036 17 H s 101 -2.740391 4 O s
214 -2.668843 8 C px 159 -2.561827 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130824D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.922479 5 C pz 212 -0.886110 8 C pz
270 -0.847008 10 C pz 241 0.829306 9 C pz
183 0.817935 7 C pz 202 -0.820252 7 C dyz
154 -0.782285 6 C pz 289 -0.758592 10 C dyz
229 0.700818 8 C dxz 260 0.674242 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169005D+00
MO Center= 7.0D-01, 1.3D-01, -1.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.469844 10 C s 184 -4.029278 7 C s
127 -3.707890 5 C px 43 3.401748 2 C s
242 -3.249138 9 C s 69 -3.163335 3 C px
10 2.618329 1 O s 39 -2.472500 2 C s
130 -2.336095 5 C s 155 2.118367 6 C s
Vector 252 Occ=0.000000D+00 E= 3.187379D+00
MO Center= -1.2D+00, -1.4D+00, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.767115 2 C dyz 312 1.696469 13 H s
302 -1.653238 12 H s 43 1.302559 2 C s
42 -1.201994 2 C pz 51 -1.114349 2 C dyz
217 -1.105865 8 C s 271 -0.914912 10 C s
55 -0.861264 2 C dxz 184 0.847776 7 C s
Vector 253 Occ=0.000000D+00 E= 3.205843D+00
MO Center= -4.2D-01, -2.5D-01, 7.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.393761 2 C s 10 6.000783 1 O s
39 -4.188489 2 C s 14 -4.030154 1 O s
217 -3.630653 8 C s 155 -3.040865 6 C s
130 -2.283151 5 C s 213 -2.136838 8 C s
302 2.023479 12 H s 74 1.981725 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230404D+00
MO Center= -1.6D+00, 2.0D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.539635 4 O s 10 -3.350791 1 O s
213 -3.078416 8 C s 101 -2.682523 4 O s
116 -2.504209 4 O dzz 114 -2.378064 4 O dyy
72 2.326927 3 C s 111 -2.335971 4 O dxx
155 -2.302200 6 C s 69 2.113306 3 C px
Vector 255 Occ=0.000000D+00 E= 3.271553D+00
MO Center= 1.0D+00, 2.7D-01, -4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.259588 10 C s 217 4.199346 8 C s
126 -3.278516 5 C s 242 -2.588317 9 C s
97 -2.559491 4 O s 213 2.374323 8 C s
184 -2.167491 7 C s 275 -2.041062 10 C s
288 -1.905340 10 C dyy 362 1.859433 18 H s
Vector 256 Occ=0.000000D+00 E= 3.275117D+00
MO Center= 1.2D+00, 4.2D-01, -7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.384891 8 C s 271 3.706399 10 C s
184 -3.141604 7 C s 242 -3.057767 9 C s
126 -2.605302 5 C s 97 -2.173744 4 O s
275 -2.083304 10 C s 213 1.762932 8 C s
288 -1.653024 10 C dyy 248 -1.637443 9 C py
Vector 257 Occ=0.000000D+00 E= 3.285882D+00
MO Center= 1.6D+00, 3.0D-01, -8.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.371991 2 C s 184 -4.153973 7 C s
130 3.485769 5 C s 217 2.876411 8 C s
242 -2.850372 9 C s 126 2.362443 5 C s
10 -2.350001 1 O s 246 -2.136282 9 C s
131 1.899256 5 C px 127 1.888500 5 C px
Vector 258 Occ=0.000000D+00 E= 3.292887D+00
MO Center= 1.6D+00, 2.4D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.789137 2 C s 184 -3.012091 7 C s
126 2.569504 5 C s 242 -2.571131 9 C s
130 2.460985 5 C s 217 2.385668 8 C s
10 -1.937176 1 O s 127 1.759010 5 C px
272 1.679391 10 C px 273 -1.575740 10 C py
Vector 259 Occ=0.000000D+00 E= 3.314426D+00
MO Center= 6.4D-01, 3.0D-01, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.900304 3 C dyz 138 0.863801 5 C dyz
225 -0.833408 8 C dyz 57 0.656071 2 C dyz
167 -0.648080 6 C dyz 173 0.607024 6 C dyz
289 0.583634 10 C dyz 144 -0.571389 5 C dyz
202 -0.523170 7 C dyz 260 -0.470279 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323233D+00
MO Center= 4.4D-01, 8.2D-02, 1.8D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.174878 1 O s 242 -5.150666 9 C s
126 3.544860 5 C s 39 -3.429304 2 C s
184 3.133438 7 C s 246 2.975688 9 C s
70 -2.955962 3 C py 14 -2.798248 1 O s
215 -2.285711 8 C py 69 -2.229131 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355399D+00
MO Center= 5.3D-01, 1.3D-01, -7.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.068235 3 C dxz 84 -0.796243 3 C dxz
194 -0.778133 7 C dxz 281 0.713080 10 C dxz
42 -0.647507 2 C pz 136 -0.645933 5 C dxz
283 -0.603623 10 C dyz 252 -0.598104 9 C dxz
142 0.541546 5 C dxz 287 -0.534123 10 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364622D+00
MO Center= 1.1D+00, 1.9D-01, -6.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.195138 1 O s 43 2.722199 2 C s
131 2.111663 5 C px 155 -2.119205 6 C s
14 -1.524731 1 O s 247 1.435490 9 C px
40 1.357357 2 C px 188 -1.174914 7 C s
72 1.165973 3 C s 332 1.168390 15 H s
Vector 263 Occ=0.000000D+00 E= 3.376872D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.421396 10 C s 155 -6.749896 6 C s
128 5.430627 5 C py 188 3.814444 7 C s
157 3.724129 6 C py 273 3.385245 10 C py
186 -3.057338 7 C py 246 -3.069879 9 C s
190 -2.787973 7 C py 243 2.690443 9 C px
Vector 264 Occ=0.000000D+00 E= 3.397949D+00
MO Center= 3.7D-01, -1.3D-02, 5.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.900762 10 C s 126 3.110143 5 C s
131 -3.065863 5 C px 217 -2.911903 8 C s
39 -2.842557 2 C s 130 -2.763553 5 C s
242 -2.636336 9 C s 213 -2.144934 8 C s
127 -1.878914 5 C px 159 1.775998 6 C s
Vector 265 Occ=0.000000D+00 E= 3.401034D+00
MO Center= 7.1D-01, 1.2D-01, -6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.892827 8 C s 271 -4.900285 10 C s
130 4.531595 5 C s 127 3.715349 5 C px
131 3.112990 5 C px 273 -2.973626 10 C py
218 -2.706113 8 C px 242 2.705433 9 C s
155 -2.555570 6 C s 188 -2.420455 7 C s
Vector 266 Occ=0.000000D+00 E= 3.403547D+00
MO Center= 9.9D-01, 2.9D-01, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.299464 5 C s 213 -3.384252 8 C s
43 -3.071732 2 C s 217 2.997450 8 C s
273 -2.830040 10 C py 127 2.689791 5 C px
218 -2.582936 8 C px 342 2.380254 16 H s
322 -2.365886 14 H s 130 2.334036 5 C s
Vector 267 Occ=0.000000D+00 E= 3.436901D+00
MO Center= 1.2D-01, 8.0D-02, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.567793 9 C s 213 4.157229 8 C s
43 -3.694888 2 C s 130 3.489205 5 C s
10 -3.360866 1 O s 244 -2.598452 9 C py
362 2.565029 18 H s 161 2.152117 6 C py
312 2.125803 13 H s 156 -2.097756 6 C px
Vector 268 Occ=0.000000D+00 E= 3.454245D+00
MO Center= -5.8D-02, -2.2D-01, 6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.160429 3 C dxz 86 -1.149830 3 C dyz
78 1.138195 3 C dxz 302 -1.023063 12 H s
42 -1.007320 2 C pz 129 0.967579 5 C pz
38 -0.807042 2 C pz 283 0.787927 10 C dyz
80 0.764647 3 C dyz 184 -0.710738 7 C s
Vector 269 Occ=0.000000D+00 E= 3.465789D+00
MO Center= -3.8D-01, -7.6D-01, 8.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.336208 8 C s 43 7.111990 2 C s
39 6.430518 2 C s 68 -5.935912 3 C s
130 -5.645996 5 C s 155 3.895338 6 C s
276 3.634412 10 C px 70 3.450554 3 C py
188 3.430844 7 C s 41 2.970173 2 C py
Vector 270 Occ=0.000000D+00 E= 3.492800D+00
MO Center= 9.0D-01, -4.4D-02, -4.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.742304 7 C s 213 -7.193393 8 C s
271 -6.446841 10 C s 126 4.744443 5 C s
39 4.378366 2 C s 68 -4.253196 3 C s
352 4.006109 17 H s 257 3.930251 9 C dxy
322 -3.551030 14 H s 128 -3.470680 5 C py
Vector 271 Occ=0.000000D+00 E= 3.498800D+00
MO Center= 1.0D+00, 8.5D-02, -5.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.206863 5 C s 246 -4.145544 9 C s
72 3.887611 3 C s 127 3.495082 5 C px
271 -3.415785 10 C s 217 3.093676 8 C s
188 -2.994134 7 C s 242 2.915124 9 C s
131 2.683088 5 C px 277 -2.606406 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533596D+00
MO Center= 8.1D-01, 1.8D-01, -2.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.133587 2 C pz 57 -1.124500 2 C dyz
302 1.015763 12 H s 271 -0.958316 10 C s
312 -0.860725 13 H s 260 0.791666 9 C dyz
128 -0.761562 5 C py 171 0.750195 6 C dxz
254 -0.752618 9 C dyz 165 -0.728502 6 C dxz
Vector 273 Occ=0.000000D+00 E= 3.537570D+00
MO Center= 1.4D+00, 2.8D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.574846 10 C s 126 -1.479100 5 C s
242 -1.441422 9 C s 128 1.427202 5 C py
184 -1.241780 7 C s 213 1.232580 8 C s
68 1.200544 3 C s 352 -1.140576 17 H s
188 -0.951589 7 C s 267 -0.948991 10 C s
Vector 274 Occ=0.000000D+00 E= 3.547009D+00
MO Center= 6.6D-01, 6.4D-02, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.156941 10 C s 126 -4.942962 5 C s
128 4.495009 5 C py 242 -4.276410 9 C s
10 3.841023 1 O s 68 3.520894 3 C s
184 -3.532451 7 C s 352 -3.236856 17 H s
213 3.068486 8 C s 267 -3.007153 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563904D+00
MO Center= 4.6D-01, -3.7D-01, 7.2D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.086315 2 C pz 312 -1.977804 13 H s
302 1.939858 12 H s 57 -1.574406 2 C dyz
42 1.374682 2 C pz 260 -0.901783 9 C dyz
254 0.815773 9 C dyz 34 -0.805755 2 C pz
242 -0.731715 9 C s 310 0.731531 12 H pz
Vector 276 Occ=0.000000D+00 E= 3.574978D+00
MO Center= 3.4D-01, 9.3D-02, 1.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.507999 9 C s 126 5.182523 5 C s
213 -4.942839 8 C s 155 -4.876302 6 C s
43 -4.337019 2 C s 332 3.799765 15 H s
131 -3.573871 5 C px 271 -3.589167 10 C s
72 -3.075497 3 C s 180 -3.051605 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587389D+00
MO Center= 7.7D-01, 6.2D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.650325 6 C s 312 -1.570435 13 H s
144 1.379566 5 C dyz 38 1.187811 2 C pz
302 1.166723 12 H s 138 -1.151382 5 C dyz
242 -1.084611 9 C s 126 -1.036589 5 C s
213 1.007198 8 C s 128 -0.934790 5 C py
Vector 278 Occ=0.000000D+00 E= 3.606107D+00
MO Center= 7.6D-01, 4.1D-01, -2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.244370 6 C s 128 -7.599114 5 C py
97 -5.396670 4 O s 126 -4.327370 5 C s
170 4.321230 6 C dxy 184 -3.749249 7 C s
362 3.725437 18 H s 70 3.441242 3 C py
157 -3.024129 6 C py 271 -3.022033 10 C s
Vector 279 Occ=0.000000D+00 E= 3.613696D+00
MO Center= 8.2D-01, 7.4D-02, -3.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.131882 7 C s 213 -4.068410 8 C s
126 -3.752661 5 C s 271 3.632554 10 C s
39 -3.315918 2 C s 128 2.931248 5 C py
70 -2.630623 3 C py 155 -2.310771 6 C s
83 -2.236870 3 C dxy 40 -1.987026 2 C px
Vector 280 Occ=0.000000D+00 E= 3.619247D+00
MO Center= 6.4D-01, 2.6D-01, -1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.484651 7 C s 213 -2.404053 8 C s
126 -2.025465 5 C s 271 2.026777 10 C s
39 -1.756938 2 C s 128 1.714262 5 C py
155 -1.489918 6 C s 83 -1.402477 3 C dxy
302 1.392560 12 H s 70 -1.352528 3 C py
Vector 281 Occ=0.000000D+00 E= 3.630017D+00
MO Center= -7.1D-01, -5.3D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.904387 2 C dxz 42 2.306682 2 C pz
302 2.060318 12 H s 312 -1.946045 13 H s
38 1.685367 2 C pz 86 1.584688 3 C dyz
49 -1.145958 2 C dxz 126 -1.106449 5 C s
155 0.927765 6 C s 71 -0.821364 3 C pz
Vector 282 Occ=0.000000D+00 E= 3.672351D+00
MO Center= -8.1D-01, -8.2D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.351177 10 C s 155 3.388003 6 C s
332 -3.296641 15 H s 342 3.083072 16 H s
242 -3.041471 9 C s 201 2.786042 7 C dyy
227 -2.676952 8 C dxx 14 2.557055 1 O s
257 -2.558280 9 C dxy 39 -2.468379 2 C s
Vector 283 Occ=0.000000D+00 E= 3.703301D+00
MO Center= 1.0D+00, 3.1D-01, -5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.589026 8 C s 242 -5.601037 9 C s
217 -5.387751 8 C s 39 -5.117353 2 C s
184 -3.823263 7 C s 271 3.652663 10 C s
155 3.422932 6 C s 130 -3.368565 5 C s
126 -2.806375 5 C s 244 -2.786720 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713385D+00
MO Center= 8.9D-01, 2.7D-01, -3.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.338968 5 C dxz 289 -1.709666 10 C dyz
202 -1.374672 7 C dyz 217 1.354621 8 C s
229 1.318049 8 C dxz 173 1.256496 6 C dyz
136 -1.233022 5 C dxz 171 -1.208591 6 C dxz
258 -1.080562 9 C dxz 274 -1.025383 10 C pz
Vector 285 Occ=0.000000D+00 E= 3.722444D+00
MO Center= 4.6D-01, -1.2D-01, 2.1D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.911023 8 C s 68 4.368734 3 C s
155 -3.527117 6 C s 246 3.179591 9 C s
199 -2.761521 7 C dxy 127 2.641141 5 C px
72 -2.255123 3 C s 126 2.246209 5 C s
184 2.125837 7 C s 188 -2.070793 7 C s
Vector 286 Occ=0.000000D+00 E= 3.743851D+00
MO Center= -3.8D-01, -3.2D-01, 9.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.092928 2 C s 68 7.041335 3 C s
155 -6.288371 6 C s 184 5.631476 7 C s
127 5.532871 5 C px 213 -5.463319 8 C s
242 5.198776 9 C s 271 -4.355916 10 C s
69 3.520378 3 C px 159 -3.285352 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750685D+00
MO Center= 1.1D+00, 3.1D-01, -6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.142223 6 C s 126 2.107229 5 C s
144 -1.955952 5 C dyz 184 1.958190 7 C s
213 -1.952335 8 C s 242 1.894542 9 C s
271 -1.494234 10 C s 287 1.316137 10 C dxz
231 1.265679 8 C dyz 260 1.146754 9 C dyz
Vector 288 Occ=0.000000D+00 E= 3.765807D+00
MO Center= 3.3D-01, 1.8D-02, 4.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.434441 5 C s 184 10.634492 7 C s
155 -10.502142 6 C s 213 -10.277224 8 C s
242 10.207931 9 C s 271 -9.021663 10 C s
257 -7.800956 9 C dxy 43 -6.490666 2 C s
170 5.481640 6 C dxy 186 -5.194779 7 C py
Vector 289 Occ=0.000000D+00 E= 3.778817D+00
MO Center= 7.0D-01, -1.6D-02, -1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.280932 6 C s 68 -5.869366 3 C s
188 -5.758867 7 C s 128 -5.310282 5 C py
39 5.102803 2 C s 246 5.108363 9 C s
219 5.030328 8 C py 184 -4.423816 7 C s
43 4.036055 2 C s 242 -3.967262 9 C s
Vector 290 Occ=0.000000D+00 E= 3.820366D+00
MO Center= -2.7D+00, -1.0D+00, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.049554 11 H pz 57 0.995893 2 C dyz
126 -0.977673 5 C s 43 0.948525 2 C s
69 0.754812 3 C px 302 -0.734999 12 H s
42 -0.721598 2 C pz 46 -0.696269 2 C pz
217 0.698522 8 C s 184 -0.659748 7 C s
Vector 291 Occ=0.000000D+00 E= 3.843057D+00
MO Center= -1.1D-01, 5.5D-02, 7.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.471550 8 C s 68 -5.918529 3 C s
184 -5.079347 7 C s 242 -4.443992 9 C s
213 4.065306 8 C s 159 -3.766684 6 C s
72 -3.728799 3 C s 155 3.732697 6 C s
275 -3.595992 10 C s 271 3.425319 10 C s
Vector 292 Occ=0.000000D+00 E= 3.865235D+00
MO Center= 3.1D-01, 1.6D-02, 2.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -17.056957 10 C s 126 15.546417 5 C s
213 -13.690685 8 C s 242 13.650542 9 C s
184 13.352164 7 C s 155 -12.837193 6 C s
127 9.529244 5 C px 273 -7.766930 10 C py
257 -6.813917 9 C dxy 214 6.085989 8 C px
Vector 293 Occ=0.000000D+00 E= 3.903639D+00
MO Center= -6.8D-01, -1.4D+00, 6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.335715 10 C s 242 -1.033314 9 C s
213 0.964866 8 C s 184 -0.794934 7 C s
57 0.737585 2 C dyz 126 -0.731426 5 C s
127 -0.613914 5 C px 367 -0.592451 18 H pz
43 -0.574935 2 C s 217 0.570261 8 C s
Vector 294 Occ=0.000000D+00 E= 3.937579D+00
MO Center= 2.3D+00, 7.8D-01, -2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.719912 16 H pz 350 -0.578311 16 H pz
337 0.565319 15 H pz 223 -0.542724 8 C dxz
43 0.514960 2 C s 357 0.488540 17 H pz
229 0.467968 8 C dxz 57 0.447633 2 C dyz
340 -0.426533 15 H pz 84 0.416383 3 C dxz
Vector 295 Occ=0.000000D+00 E= 3.950762D+00
MO Center= -3.6D-01, -1.1D+00, 8.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.844132 10 C s 126 0.829395 5 C s
57 0.717369 2 C dyz 39 0.662368 2 C s
306 -0.594439 12 H py 43 0.588987 2 C s
316 0.586269 13 H py 84 0.540439 3 C dxz
68 -0.484361 3 C s 51 -0.479833 2 C dyz
Vector 296 Occ=0.000000D+00 E= 3.968109D+00
MO Center= 9.9D-01, 4.3D-01, -6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.458934 5 C dxy 128 3.001083 5 C py
272 -2.956292 10 C px 286 -2.959588 10 C dxy
157 2.819254 6 C py 201 2.797474 7 C dyy
246 2.684536 9 C s 243 -2.566388 9 C px
242 2.534351 9 C s 332 -2.341916 15 H s
Vector 297 Occ=0.000000D+00 E= 3.977786D+00
MO Center= 1.8D+00, 6.5D-01, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.659197 15 H pz 340 -0.580349 15 H pz
196 -0.575071 7 C dyz 357 -0.574377 17 H pz
202 0.562674 7 C dyz 43 0.537083 2 C s
360 0.498931 17 H pz 144 0.493853 5 C dyz
141 -0.462740 5 C dxy 242 -0.409043 9 C s
Vector 298 Occ=0.000000D+00 E= 3.983073D+00
MO Center= 9.5D-02, -2.8D-01, 4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.075497 10 C s 126 8.287566 5 C s
39 4.732099 2 C s 362 -4.657942 18 H s
267 4.411457 10 C s 188 4.324328 7 C s
288 4.291027 10 C dyy 130 -4.199997 5 C s
83 4.033419 3 C dxy 68 -3.833555 3 C s
Vector 299 Occ=0.000000D+00 E= 3.991443D+00
MO Center= 2.0D+00, 8.0D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.685236 14 H pz 330 -0.646013 14 H pz
357 0.629788 17 H pz 229 -0.614492 8 C dxz
347 -0.608870 16 H pz 360 -0.604285 17 H pz
171 -0.573837 6 C dxz 173 0.573659 6 C dyz
350 0.571887 16 H pz 223 0.532692 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016772D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.711975 14 H pz 330 -0.661233 14 H pz
337 -0.644936 15 H pz 340 0.637052 15 H pz
202 -0.633388 7 C dyz 187 -0.538076 7 C pz
158 0.529432 6 C pz 347 0.512040 16 H pz
350 -0.505186 16 H pz 216 0.499851 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.041422D+00
MO Center= -1.2D+00, -4.9D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.614519 6 C s 126 -6.321524 5 C s
130 4.707049 5 C s 184 -4.722444 7 C s
68 4.560009 3 C s 246 -4.530242 9 C s
72 3.709726 3 C s 161 2.626367 6 C py
332 -2.574347 15 H s 131 2.463973 5 C px
Vector 302 Occ=0.000000D+00 E= 4.072761D+00
MO Center= 1.1D+00, 2.6D-01, -5.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.202301 2 C s 170 3.239920 6 C dxy
213 -3.205606 8 C s 342 -3.214202 16 H s
209 2.907586 8 C s 227 2.609660 8 C dxx
322 2.580298 14 H s 74 2.498092 3 C py
332 -2.372341 15 H s 246 -2.319890 9 C s
Vector 303 Occ=0.000000D+00 E= 4.074069D+00
MO Center= -5.2D-03, -1.4D+00, 8.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.611462 8 C s 209 -1.419874 8 C s
342 1.407992 16 H s 43 -1.394226 2 C s
170 -1.371900 6 C dxy 227 -1.181735 8 C dxx
257 1.165848 9 C dxy 286 1.139281 10 C dxy
322 -1.080815 14 H s 155 -1.037361 6 C s
Vector 304 Occ=0.000000D+00 E= 4.085837D+00
MO Center= 1.4D+00, 3.3D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.565950 9 C dxy 184 3.498965 7 C s
352 -3.240618 17 H s 332 2.974816 15 H s
201 -2.897563 7 C dyy 141 2.567790 5 C dxy
180 -2.566366 7 C s 271 -2.475354 10 C s
155 2.340786 6 C s 238 2.238073 9 C s
Vector 305 Occ=0.000000D+00 E= 4.113441D+00
MO Center= 6.9D-01, -1.3D-02, -3.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.027506 5 C s 213 -11.506746 8 C s
155 -11.302580 6 C s 184 10.195975 7 C s
242 9.782301 9 C s 271 -7.266887 10 C s
227 5.532655 8 C dxx 342 -5.285382 16 H s
209 4.680334 8 C s 201 -4.061245 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.132393D+00
MO Center= 1.1D+00, 3.2D-01, -7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.365734 6 C s 271 -6.271087 10 C s
184 -5.170069 7 C s 362 -3.933769 18 H s
322 3.693428 14 H s 242 3.496383 9 C s
288 3.459757 10 C dyy 128 -2.820729 5 C py
170 2.500826 6 C dxy 83 -2.410006 3 C dxy
Vector 307 Occ=0.000000D+00 E= 4.139496D+00
MO Center= 7.7D-01, 6.4D-02, -3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.617049 5 C dxx 126 -4.289593 5 C s
122 4.080354 5 C s 130 3.733597 5 C s
72 3.701291 3 C s 155 3.630731 6 C s
271 3.198973 10 C s 64 -3.134874 3 C s
322 3.149306 14 H s 151 -3.026871 6 C s
Vector 308 Occ=0.000000D+00 E= 4.157996D+00
MO Center= 7.5D-01, 6.4D-01, -3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.435836 9 C s 213 6.937214 8 C s
184 -5.842325 7 C s 271 5.457794 10 C s
126 -3.825294 5 C s 238 3.696616 9 C s
352 -2.937317 17 H s 246 -2.872840 9 C s
155 2.842869 6 C s 43 2.822648 2 C s
Vector 309 Occ=0.000000D+00 E= 4.204932D+00
MO Center= 1.3D+00, 6.4D-01, -8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.512093 7 C s 242 8.898066 9 C s
271 -8.294705 10 C s 155 -6.821739 6 C s
213 -6.693400 8 C s 217 6.632440 8 C s
130 5.745478 5 C s 180 -4.473661 7 C s
131 3.800226 5 C px 267 3.626761 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216424D+00
MO Center= -2.4D+00, -8.0D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.086158 6 C s 271 2.029112 10 C s
217 -1.876855 8 C s 69 -1.819650 3 C px
68 1.782077 3 C s 140 1.601790 5 C dxx
242 -1.568670 9 C s 275 1.533822 10 C s
41 -1.525950 2 C py 288 -1.497336 10 C dyy
Vector 311 Occ=0.000000D+00 E= 4.232992D+00
MO Center= 1.4D+00, 1.6D-01, -1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.376777 8 C s 126 -4.367323 5 C s
217 -4.073078 8 C s 72 3.011241 3 C s
184 -2.602707 7 C s 272 -2.582455 10 C px
97 2.547297 4 O s 185 -2.391872 7 C px
198 2.145953 7 C dxx 151 -2.082563 6 C s
Vector 312 Occ=0.000000D+00 E= 4.237439D+00
MO Center= -2.7D-02, -7.7D-02, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.828240 9 C s 213 3.489730 8 C s
217 -3.162741 8 C s 244 -2.599793 9 C py
215 -2.499466 8 C py 246 2.311996 9 C s
257 2.281942 9 C dxy 159 2.079756 6 C s
43 -2.013423 2 C s 275 2.007811 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261471D+00
MO Center= -1.2D-01, -1.7D-01, 4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.852801 9 C s 39 3.773332 2 C s
215 3.734127 8 C py 244 3.019299 9 C py
185 -2.718298 7 C px 155 -2.671268 6 C s
246 -2.297254 9 C s 217 2.007101 8 C s
273 -1.904312 10 C py 40 1.740090 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291332D+00
MO Center= -4.3D-01, -1.1D+00, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.610475 8 C s 40 5.263886 2 C px
126 4.106176 5 C s 69 -4.012791 3 C px
10 3.746378 1 O s 242 3.463901 9 C s
215 2.843395 8 C py 185 -2.674636 7 C px
246 -2.565903 9 C s 97 -2.521266 4 O s
Vector 315 Occ=0.000000D+00 E= 4.358797D+00
MO Center= 1.0D+00, 4.4D-01, -5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.164575 5 C s 209 4.128427 8 C s
242 3.911325 9 C s 39 3.886724 2 C s
238 -3.902663 9 C s 342 -3.795635 16 H s
230 3.603793 8 C dyy 130 -3.500172 5 C s
180 -3.463388 7 C s 213 -3.381053 8 C s
Vector 316 Occ=0.000000D+00 E= 4.395177D+00
MO Center= -5.4D-02, -8.9D-01, 9.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.404372 5 C py 43 7.017269 2 C s
272 -6.730023 10 C px 243 -4.693870 9 C px
185 4.618605 7 C px 215 -4.493786 8 C py
156 3.821363 6 C px 242 3.644350 9 C s
157 3.492240 6 C py 159 -3.429668 6 C s
Vector 317 Occ=0.000000D+00 E= 4.413057D+00
MO Center= 5.4D-01, -3.2D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.162463 5 C py 272 -5.101569 10 C px
157 4.481096 6 C py 185 4.352893 7 C px
215 -4.085172 8 C py 156 3.989082 6 C px
243 -3.560681 9 C px 141 3.432750 5 C dxy
246 2.694953 9 C s 244 -2.530091 9 C py
Vector 318 Occ=0.000000D+00 E= 4.475405D+00
MO Center= 1.5D+00, 2.9D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.142235 17 H s 362 -6.726420 18 H s
170 6.615300 6 C dxy 257 5.780922 9 C dxy
288 5.617939 10 C dyy 322 5.168434 14 H s
155 -4.596134 6 C s 184 4.613864 7 C s
332 -4.475915 15 H s 188 -3.709952 7 C s
Vector 319 Occ=0.000000D+00 E= 4.522457D+00
MO Center= 5.6D-01, 3.5D-01, -2.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.586821 5 C s 213 -5.275758 8 C s
180 -5.143025 7 C s 122 -4.761689 5 C s
230 4.669877 8 C dyy 151 4.562449 6 C s
209 4.543091 8 C s 238 -4.502915 9 C s
322 -4.509176 14 H s 143 -4.426421 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.594358D+00
MO Center= 5.9D-01, -4.7D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.590468 10 C s 126 -7.136060 5 C s
155 6.922830 6 C s 143 5.752719 5 C dyy
342 5.703580 16 H s 170 -5.427633 6 C dxy
242 -5.439495 9 C s 68 -5.280418 3 C s
227 -4.791052 8 C dxx 130 4.598968 5 C s
Vector 321 Occ=0.000000D+00 E= 4.690413D+00
MO Center= 1.4D+00, 8.7D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.793511 7 C s 362 2.706909 18 H s
246 -2.057443 9 C s 271 -1.958586 10 C s
288 -1.879840 10 C dyy 332 -1.672831 15 H s
277 1.585087 10 C py 188 1.485096 7 C s
333 -1.480943 15 H s 155 1.413354 6 C s
Vector 322 Occ=0.000000D+00 E= 4.700450D+00
MO Center= 2.0D+00, 1.8D-02, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.288533 5 C s 131 3.415468 5 C px
242 2.518662 9 C s 217 2.418623 8 C s
213 2.377288 8 C s 72 2.306184 3 C s
246 -2.224515 9 C s 170 2.153418 6 C dxy
322 2.134617 14 H s 188 -2.056519 7 C s
Vector 323 Occ=0.000000D+00 E= 4.779357D+00
MO Center= -1.3D-01, -6.1D-01, 6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.162173 2 C s 131 3.686485 5 C px
155 3.474537 6 C s 159 -3.021552 6 C s
74 2.959229 3 C py 73 2.696242 3 C px
271 2.691334 10 C s 246 -2.582651 9 C s
217 2.469297 8 C s 170 -2.431802 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.958780D+00
MO Center= 2.0D-01, -5.4D-02, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.013261 5 C s 43 -3.757155 2 C s
188 -3.452090 7 C s 217 3.384211 8 C s
72 2.830052 3 C s 131 2.541947 5 C px
123 -2.316209 5 C px 126 2.125961 5 C s
73 -1.876227 3 C px 122 -1.841227 5 C s
Vector 325 Occ=0.000000D+00 E= 5.018858D+00
MO Center= -1.6D+00, -1.6D+00, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.282418 2 C pz 51 -1.106019 2 C dyz
49 0.846330 2 C dxz 302 0.688957 12 H s
312 -0.688353 13 H s 307 0.680424 12 H pz
313 0.657491 13 H s 317 0.645846 13 H pz
43 -0.621264 2 C s 303 -0.587416 12 H s
Vector 326 Occ=0.000000D+00 E= 5.043540D+00
MO Center= -2.4D+00, -1.8D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.253383 4 O pz 92 -1.005371 4 O pz
9 0.922606 1 O pz 100 -0.846996 4 O pz
5 -0.746883 1 O pz 13 -0.652361 1 O pz
217 -0.627799 8 C s 43 0.609400 2 C s
133 0.587271 5 C pz 75 -0.571058 3 C pz
Vector 327 Occ=0.000000D+00 E= 5.091006D+00
MO Center= 1.9D+00, 8.4D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.921415 5 C py 286 -1.855746 10 C dxy
141 1.744296 5 C dxy 182 1.545001 7 C py
211 1.509967 8 C py 124 1.462222 5 C py
180 -1.467800 7 C s 228 -1.435241 8 C dxy
155 -1.411169 6 C s 153 1.328996 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105255D+00
MO Center= 1.8D+00, 1.0D+00, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.088906 9 C py 259 -1.905237 9 C dyy
352 1.837325 17 H s 217 -1.777849 8 C s
257 1.708772 9 C dxy 275 1.701066 10 C s
209 1.684799 8 C s 246 1.682239 9 C s
362 -1.687102 18 H s 43 -1.620672 2 C s
Vector 329 Occ=0.000000D+00 E= 5.113794D+00
MO Center= -2.6D+00, -1.1D+00, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.669101 2 C pz 9 -1.257302 1 O pz
304 1.049786 12 H s 5 0.983799 1 O pz
13 0.978182 1 O pz 75 -0.972246 3 C pz
314 -0.962983 13 H s 43 -0.861716 2 C s
96 0.826227 4 O pz 302 -0.683653 12 H s
Vector 330 Occ=0.000000D+00 E= 5.144407D+00
MO Center= 1.2D+00, 1.2D-03, -7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.546812 2 C s 130 -2.934389 5 C s
74 2.668650 3 C py 332 2.576606 15 H s
201 -2.498498 7 C dyy 188 2.075285 7 C s
277 1.904889 10 C py 73 1.829519 3 C px
151 1.829564 6 C s 172 1.762055 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239859D+00
MO Center= 2.0D+00, 4.7D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.072040 8 C dxx 257 4.771238 9 C dxy
201 -4.586096 7 C dyy 342 -4.208950 16 H s
170 -3.805834 6 C dxy 352 3.809510 17 H s
332 3.640644 15 H s 68 -3.496848 3 C s
288 3.395875 10 C dyy 180 -3.074093 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292198D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.669059 7 C px 228 2.480431 8 C dxy
199 -2.464114 7 C dxy 211 -2.411610 8 C py
124 2.362790 5 C py 141 2.200957 5 C dxy
152 2.210678 6 C px 268 -2.126798 10 C px
188 -2.048050 7 C s 246 2.039968 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399233D+00
MO Center= -1.5D+00, 3.0D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.465300 5 C dxy 43 4.187267 2 C s
130 -3.363395 5 C s 74 2.580623 3 C py
69 -2.461071 3 C px 127 -2.167833 5 C px
288 2.154739 10 C dyy 267 2.106885 10 C s
83 2.085708 3 C dxy 73 2.056198 3 C px
Vector 334 Occ=0.000000D+00 E= 5.802360D+00
MO Center= -2.7D+00, -1.3D+00, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.412517 2 C s 70 2.933059 3 C py
43 2.574986 2 C s 127 2.149834 5 C px
82 2.088415 3 C dxx 271 -1.790230 10 C s
69 1.674367 3 C px 74 1.658707 3 C py
68 -1.421814 3 C s 36 1.303748 2 C px
Vector 335 Occ=0.000000D+00 E= 5.985403D+00
MO Center= -3.0D+00, -1.4D+00, 3.1D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.951670 8 C s 292 1.798792 11 H s
72 -1.606220 3 C s 8 -1.551584 1 O py
7 1.190173 1 O px 39 1.148696 2 C s
126 -1.139118 5 C s 127 1.127574 5 C px
160 -1.074552 6 C px 130 -1.064264 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277073D+00
MO Center= -1.9D+00, 4.4D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.701763 3 C dxy 65 2.375111 3 C px
143 2.382114 5 C dyy 155 2.071004 6 C s
66 -1.718001 3 C py 95 -1.711258 4 O py
94 1.651982 4 O px 170 -1.659911 6 C dxy
217 1.636028 8 C s 257 1.597453 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806937D+00
MO Center= -2.1D+00, 7.2D-01, 2.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.393944 4 O dxz 109 1.360989 4 O dyz
113 -0.744747 4 O dxz 115 -0.730020 4 O dyz
86 0.455780 3 C dyz 84 0.450519 3 C dxz
57 0.430315 2 C dyz 142 0.340553 5 C dxz
131 0.208160 5 C px 130 0.193508 5 C s
Vector 338 Occ=0.000000D+00 E= 6.935089D+00
MO Center= -2.8D+00, -8.6D-01, 3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.541039 1 O dyz 39 -1.038125 2 C s
83 -0.961444 3 C dxy 28 -0.944681 1 O dyz
106 -0.658028 4 O dxy 217 0.620532 8 C s
69 -0.553753 3 C px 110 0.536058 4 O dzz
127 -0.534672 5 C px 57 0.492620 2 C dyz
Vector 339 Occ=0.000000D+00 E= 6.945529D+00
MO Center= -2.5D+00, -2.5D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.328716 3 C dxy 39 1.244260 2 C s
22 1.172908 1 O dyz 217 -1.007451 8 C s
106 0.820774 4 O dxy 28 -0.729375 1 O dyz
110 -0.726307 4 O dzz 141 0.651534 5 C dxy
112 -0.589709 4 O dxy 35 -0.568948 2 C s
Vector 340 Occ=0.000000D+00 E= 6.990479D+00
MO Center= -2.6D+00, -3.8D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.288376 1 O dxz 109 -1.040778 4 O dyz
107 1.022682 4 O dxz 26 -0.840350 1 O dxz
115 0.733027 4 O dyz 113 -0.714244 4 O dxz
42 0.492547 2 C pz 57 -0.457575 2 C dyz
22 -0.400140 1 O dyz 86 0.401838 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093077D+00
MO Center= -2.7D+00, -5.7D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.473836 1 O dxz 26 -1.096210 1 O dxz
109 0.972780 4 O dyz 107 -0.939924 4 O dxz
55 -0.852644 2 C dxz 115 -0.754495 4 O dyz
113 0.728757 4 O dxz 84 0.611948 3 C dxz
86 -0.605384 3 C dyz 100 0.431779 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.203598D+00
MO Center= -2.9D+00, -1.2D+00, 3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.779752 1 O s 43 -2.610252 2 C s
130 1.786612 5 C s 19 -1.391321 1 O dxy
12 1.293703 1 O py 217 1.288493 8 C s
74 -1.251813 3 C py 292 -1.214395 11 H s
40 1.172915 2 C px 25 1.116051 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287473D+00
MO Center= -2.9D+00, -1.1D+00, 3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.136150 1 O s 97 2.840021 4 O s
39 -2.406571 2 C s 130 2.366115 5 C s
70 -2.351643 3 C py 271 2.226084 10 C s
188 -1.968863 7 C s 128 1.931178 5 C py
68 1.818351 3 C s 72 1.612706 3 C s
Vector 344 Occ=0.000000D+00 E= 7.328057D+00
MO Center= -2.3D+00, 2.8D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.832180 4 O s 271 2.860323 10 C s
10 -2.604205 1 O s 85 -2.587614 3 C dyy
70 -2.104807 3 C py 98 2.090898 4 O px
35 1.902274 2 C s 39 -1.838917 2 C s
128 1.846651 5 C py 126 -1.622353 5 C s
Vector 345 Occ=0.000000D+00 E= 7.359296D+00
MO Center= -2.3D+00, 1.9D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.285143 4 O s 82 -2.712397 3 C dxx
141 2.295612 5 C dxy 126 -2.273886 5 C s
99 -2.124801 4 O py 43 -2.040578 2 C s
74 -1.560874 3 C py 170 1.536124 6 C dxy
130 1.505674 5 C s 83 1.494777 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498137D+00
MO Center= -3.1D+00, -1.5D+00, 3.2D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.255625 2 C s 246 -2.527021 9 C s
74 2.485895 3 C py 72 2.456339 3 C s
217 -2.396595 8 C s 73 2.226248 3 C px
97 -2.169431 4 O s 276 2.072510 10 C px
292 1.834461 11 H s 131 1.654905 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557211D+00
MO Center= 1.7D+00, 5.7D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.393306 8 C s 180 3.064549 7 C s
238 3.065473 9 C s 151 2.973685 6 C s
267 2.883647 10 C s 122 2.324179 5 C s
213 2.301530 8 C s 126 2.020371 5 C s
130 -2.008457 5 C s 242 1.854336 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689140D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.625137 6 C s 238 -3.637463 9 C s
180 3.432316 7 C s 267 -3.362225 10 C s
242 -2.757661 9 C s 184 2.662985 7 C s
155 2.451377 6 C s 271 -2.369770 10 C s
168 -1.656745 6 C dzz 166 -1.646487 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701748D+00
MO Center= 1.3D+00, 4.4D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.533490 5 C s 209 -3.675212 8 C s
126 3.337431 5 C s 213 -3.087769 8 C s
267 2.512299 10 C s 217 -2.166520 8 C s
139 -2.060880 5 C dzz 134 -2.029574 5 C dxx
137 -2.017392 5 C dyy 151 2.011204 6 C s
Vector 350 Occ=0.000000D+00 E= 8.828038D+00
MO Center= -1.5D+00, -1.5D+00, 2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.004459 2 C s 35 5.346539 2 C s
43 4.318772 2 C s 217 3.985594 8 C s
47 -3.082107 2 C dxx 52 -3.095045 2 C dzz
50 -3.063109 2 C dyy 53 -3.058010 2 C dxx
58 -3.038802 2 C dzz 159 -2.964379 6 C s
Vector 351 Occ=0.000000D+00 E= 8.846236D+00
MO Center= -1.1D+00, -1.4D-01, 1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.075172 3 C s 64 5.945295 3 C s
79 -2.933130 3 C dyy 76 -2.903073 3 C dxx
81 -2.904195 3 C dzz 85 -2.500485 3 C dyy
87 -2.397825 3 C dzz 82 -2.365506 3 C dxx
72 -2.016883 3 C s 60 -1.645470 3 C s
Vector 352 Occ=0.000000D+00 E= 8.939624D+00
MO Center= 1.6D+00, 4.4D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.348271 9 C s 155 5.611981 6 C s
246 -5.286092 9 C s 271 -3.882135 10 C s
184 -3.228052 7 C s 238 3.189481 9 C s
217 3.130905 8 C s 151 3.003627 6 C s
275 -2.911879 10 C s 213 -2.838130 8 C s
Vector 353 Occ=0.000000D+00 E= 8.945899D+00
MO Center= 1.4D+00, 5.4D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.779530 8 C s 130 7.000420 5 C s
188 -6.229098 7 C s 213 -5.554228 8 C s
126 -5.398785 5 C s 184 5.239913 7 C s
159 -4.417939 6 C s 271 4.351641 10 C s
68 4.069695 3 C s 275 -3.685519 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054418D+00
MO Center= 1.3D+00, 5.0D-01, -8.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.158917 5 C s 155 -6.878922 6 C s
271 -6.486801 10 C s 184 6.284999 7 C s
242 6.054160 9 C s 213 -5.667407 8 C s
217 2.497014 8 C s 68 -2.464596 3 C s
151 -2.407048 6 C s 180 2.315385 7 C s
Vector 355 Occ=0.000000D+00 E= 1.779481D+01
MO Center= -3.0D+00, -1.3D+00, 3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.987354 1 O s 10 5.984032 1 O s
43 3.840071 2 C s 97 -3.249036 4 O s
14 -3.175360 1 O s 93 -3.084792 4 O s
18 -3.024027 1 O dxx 21 -3.014867 1 O dyy
23 -3.025748 1 O dzz 130 -2.687616 5 C s
Vector 356 Occ=0.000000D+00 E= 1.783996D+01
MO Center= -2.3D+00, 3.3D-01, 2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.041607 4 O s 93 6.841137 4 O s
43 3.825301 2 C s 6 3.238414 1 O s
105 -3.029973 4 O dxx 108 -3.027755 4 O dyy
110 -3.020516 4 O dzz 116 -2.631208 4 O dzz
111 -2.572971 4 O dxx 114 -2.569863 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455656D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.838019 9 C s 180 2.785574 7 C s
209 2.750359 8 C s 238 2.748311 9 C s
184 2.721532 7 C s 151 2.667836 6 C s
39 2.506802 2 C s 267 2.365419 10 C s
72 -2.283731 3 C s 155 2.239128 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561248D+01
MO Center= 9.8D-02, -3.1D-01, 4.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.628573 8 C s 39 6.510867 2 C s
213 -5.327949 8 C s 68 4.886348 3 C s
159 -4.280739 6 C s 43 4.245964 2 C s
35 3.557140 2 C s 209 -3.413601 8 C s
131 3.303686 5 C px 64 3.058618 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573082D+01
MO Center= -1.2D-01, -2.8D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.096816 2 C s 68 -4.554082 3 C s
155 -4.264261 6 C s 267 2.808197 10 C s
31 -2.723855 2 C s 35 2.710822 2 C s
43 2.679008 2 C s 151 -2.472893 6 C s
53 -2.165398 2 C dxx 58 -2.117734 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581466D+01
MO Center= 2.1D+00, 4.7D-01, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.979522 9 C s 184 -5.928696 7 C s
246 -4.130289 9 C s 238 3.953186 9 C s
155 3.511274 6 C s 180 -3.484347 7 C s
234 -3.343019 9 C s 176 2.873397 7 C s
256 -2.727297 9 C dxx 188 2.569213 7 C s
Vector 361 Occ=0.000000D+00 E= 3.593439D+01
MO Center= 7.1D-01, -1.2D-01, -2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.289610 8 C s 188 6.012852 7 C s
271 -5.945832 10 C s 43 5.826384 2 C s
130 -5.596970 5 C s 39 5.132249 2 C s
184 -4.259395 7 C s 213 3.806715 8 C s
267 -3.334740 10 C s 74 2.934112 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601695D+01
MO Center= 2.8D-01, 4.8D-01, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.772673 8 C s 130 6.640386 5 C s
213 -4.834557 8 C s 246 -4.665717 9 C s
126 -4.497630 5 C s 159 -4.110111 6 C s
275 -4.121219 10 C s 64 -3.802393 3 C s
72 3.664805 3 C s 242 3.628871 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621271D+01
MO Center= 4.0D-01, 2.1D-01, 1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.996234 5 C s 217 -5.084998 8 C s
68 -4.403942 3 C s 122 4.101520 5 C s
118 -3.058403 5 C s 143 -2.743740 5 C dyy
267 2.691494 10 C s 130 -2.665449 5 C s
151 2.619158 6 C s 85 2.117482 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664194D+01
MO Center= 1.1D+00, 3.8D-01, -6.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.208643 5 C s 155 -5.079154 6 C s
271 -4.687669 10 C s 68 -3.993675 3 C s
184 3.850587 7 C s 242 3.757003 9 C s
267 -3.644914 10 C s 180 3.493288 7 C s
151 -3.249147 6 C s 238 3.262552 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747352D+01
MO Center= -3.0D+00, -1.4D+00, 3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.112962 1 O s 6 4.938152 1 O s
43 4.413933 2 C s 2 -4.062964 1 O s
14 -3.574391 1 O s 130 -3.085060 5 C s
97 -2.933318 4 O s 1 2.529934 1 O s
24 -2.379544 1 O dxx 27 -2.344808 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760236D+01
MO Center= -2.3D+00, 4.2D-01, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.358545 4 O s 93 4.783175 4 O s
43 4.097204 2 C s 89 -4.074521 4 O s
88 2.532206 4 O s 116 -2.483458 4 O dzz
111 -2.444618 4 O dxx 114 -2.430335 4 O dyy
105 -2.226053 4 O dxx 108 -2.227138 4 O dyy
center of mass
--------------
x = -0.08018967 y = -0.00015509 z = 0.09511488
moments of inertia (a.u.)
------------------
748.547524883223 -584.017168260624 202.244474471091
-584.017168260624 2052.862773390317 53.445904417995
202.244474471091 53.445904417995 2749.397908670163
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.642683 1.718375 1.718375 -1.794067
1 0 1 0 0.039707 0.854926 0.854926 -1.670145
1 0 0 1 -0.176766 -3.285993 -3.285993 6.395220
2 2 0 0 -46.706571 -571.882926 -571.882926 1097.059281
2 1 1 0 -1.866914 -158.269687 -158.269687 314.672460
2 1 0 1 0.362851 54.831328 54.831328 -109.299806
2 0 2 0 -42.214090 -227.637178 -227.637178 413.060267
2 0 1 1 0.090674 14.559116 14.559116 -29.027558
2 0 0 2 -45.411701 -31.277266 -31.277266 17.142831
Line search:
step= 1.00 grad=-1.4D-04 hess= 5.1D-05 energy= -460.264447 mode=downhill
new step= 1.40 predicted energy= -460.264455
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 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.12633426 -1.66730127 0.33494072
2 C 6.0000 -1.73294220 -1.58789776 0.22126485
3 C 6.0000 -1.26654664 -0.13455872 0.19032958
4 O 8.0000 -2.11438718 0.73642029 0.27876691
5 C 6.0000 0.17778556 0.18124385 0.03370061
6 C 6.0000 0.57201397 1.52420205 -0.00298076
7 C 6.0000 1.91000311 1.85691177 -0.14334850
8 C 6.0000 2.86985596 0.85298134 -0.24727592
9 C 6.0000 2.48953922 -0.48417950 -0.21151997
10 C 6.0000 1.14926056 -0.82026373 -0.07119292
11 H 1.0000 -3.44408665 -0.75143899 0.32454907
12 H 1.0000 -1.38982138 -2.08281334 -0.69436368
13 H 1.0000 -1.25992172 -2.10070585 1.06640033
14 H 1.0000 -0.19118821 2.28391446 0.08159052
15 H 1.0000 2.20947746 2.89551102 -0.17259224
16 H 1.0000 3.91400071 1.11347725 -0.35790644
17 H 1.0000 3.23605722 -1.26204955 -0.29154966
18 H 1.0000 0.86283198 -1.86175332 -0.04640000
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.3212078582
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.8417362979 -1.6672492497 6.4879031769
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58920E-07
Largest S eigenvalue : 5.76913E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.59D-07 1.99D-06 2.83D-06 5.77D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 4884.7
Time prior to 1st pass: 4884.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2643900255 -9.45D+02 1.28D-04 3.55D-04 4919.0
d= 0,ls=0.0,diis 2 -460.2644538660 -6.38D-05 1.04D-05 7.49D-06 4952.9
d= 0,ls=0.0,diis 3 -460.2644538424 2.36D-08 5.72D-06 1.17D-05 4987.4
Total DFT energy = -460.264453842427
One electron energy = -1584.048855292631
Coulomb energy = 703.104972537609
Exchange-Corr. energy = -63.641778945629
Nuclear repulsion energy = 484.321207858225
Numeric. integr. density = 71.999938273159
Total iterative time = 102.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913979D+01
MO Center= -2.1D+00, 7.4D-01, 2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043938 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912870D+01
MO Center= -3.1D+00, -1.7D+00, 3.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552709 1 O s 2 0.463292 1 O s
10 0.035666 1 O s 43 0.030576 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028204D+01
MO Center= -1.3D+00, -1.3D-01, 1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565240 3 C s 60 0.452939 3 C s
68 0.060776 3 C s 64 0.034306 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023689D+01
MO Center= -1.7D+00, -1.6D+00, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565297 2 C s 31 0.452909 2 C s
39 0.078168 2 C s 43 0.052497 2 C s
35 0.030078 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020917D+01
MO Center= 2.1D-01, 1.5D-01, 3.0D-02, r^2= 9.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555665 5 C s 118 0.444915 5 C s
262 0.101671 10 C s 263 0.081448 10 C s
126 0.051621 5 C s 130 -0.041851 5 C s
122 0.036057 5 C s 217 -0.036058 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020760D+01
MO Center= 1.1D+00, -7.9D-01, -6.8D-02, r^2= 9.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555284 10 C s 263 0.444738 10 C s
117 -0.101711 5 C s 118 -0.081434 5 C s
267 0.039928 10 C s 271 0.039605 10 C s
217 0.030232 8 C s 188 -0.028414 7 C s
233 0.027232 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020462D+01
MO Center= 2.9D+00, 8.4D-01, -2.5D-01, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561732 8 C s 205 0.450066 8 C s
213 0.052857 8 C s 233 0.052273 9 C s
217 -0.050024 8 C s 234 0.041981 9 C s
209 0.037353 8 C s 130 -0.036194 5 C s
175 0.033063 7 C s 176 0.026590 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020147D+01
MO Center= 2.5D+00, -4.7D-01, -2.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561755 9 C s 234 0.450046 9 C s
204 -0.051761 8 C s 242 0.050747 9 C s
205 -0.041386 8 C s 238 0.037227 9 C s
217 0.034343 8 C s 262 -0.027280 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020082D+01
MO Center= 6.7D-01, 1.5D+00, -1.3D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.544624 6 C s 147 0.436283 6 C s
175 0.148249 7 C s 176 0.118881 7 C s
155 0.041601 6 C s 151 0.038798 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019963D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.544202 7 C s 176 0.435963 7 C s
146 -0.149009 6 C s 147 -0.119243 6 C s
184 0.050410 7 C s 180 0.036489 7 C s
217 0.036489 8 C s 188 -0.033644 7 C s
204 -0.032266 8 C s 205 -0.025781 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075331D+00
MO Center= -2.0D+00, 1.4D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.429208 4 O s 97 0.306818 4 O s
64 0.205114 3 C s 6 0.183789 1 O s
89 -0.148116 4 O s 10 0.111464 1 O s
35 0.098831 2 C s 88 -0.096161 4 O s
68 0.093958 3 C s 60 -0.090891 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024396D+00
MO Center= -2.7D+00, -1.2D+00, 3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474187 1 O s 10 0.313771 1 O s
93 -0.207682 4 O s 2 -0.159919 1 O s
97 -0.152235 4 O s 35 0.127671 2 C s
1 -0.103676 1 O s 291 0.080668 11 H s
89 0.071050 4 O s 36 -0.067927 2 C px
Vector 13 Occ=2.000000D+00 E=-8.864110D-01
MO Center= 1.4D+00, 4.4D-01, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220641 5 C s 267 0.220188 10 C s
151 0.205405 6 C s 209 0.201038 8 C s
238 0.198307 9 C s 180 0.192183 7 C s
126 0.085104 5 C s 118 -0.083741 5 C s
263 -0.080021 10 C s 147 -0.074842 6 C s
Vector 14 Occ=2.000000D+00 E=-7.937213D-01
MO Center= 9.0D-01, 2.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.261185 5 C s 209 -0.251076 8 C s
180 -0.186502 7 C s 64 0.163944 3 C s
267 0.136137 10 C s 238 -0.124183 9 C s
35 0.112698 2 C s 93 -0.112436 4 O s
97 -0.105977 4 O s 118 -0.097912 5 C s
Vector 15 Occ=2.000000D+00 E=-7.750671D-01
MO Center= 1.5D+00, 5.0D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278805 6 C s 238 -0.271991 9 C s
267 -0.224519 10 C s 180 0.219144 7 C s
242 -0.103694 9 C s 147 -0.103021 6 C s
234 0.101286 9 C s 155 0.096176 6 C s
263 0.082925 10 C s 176 -0.081585 7 C s
Vector 16 Occ=2.000000D+00 E=-7.280786D-01
MO Center= -8.4D-01, -7.8D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343202 2 C s 64 0.178876 3 C s
6 -0.155825 1 O s 209 0.151195 8 C s
31 -0.119750 2 C s 267 -0.116712 10 C s
130 0.109106 5 C s 10 -0.107135 1 O s
66 -0.100831 3 C py 39 0.095717 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490633D-01
MO Center= 7.5D-01, 1.6D-01, -2.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226196 8 C s 122 0.183536 5 C s
267 -0.173419 10 C s 35 -0.152316 2 C s
64 0.150207 3 C s 180 -0.138954 7 C s
43 0.115946 2 C s 65 0.103355 3 C px
130 -0.103230 5 C s 123 -0.091864 5 C px
Vector 18 Occ=2.000000D+00 E=-6.307811D-01
MO Center= 1.3D+00, 3.7D-01, -7.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225548 9 C s 151 0.220924 6 C s
180 -0.181329 7 C s 267 -0.179143 10 C s
124 0.133133 5 C py 211 -0.127003 8 C py
35 0.094020 2 C s 120 0.094284 5 C py
207 -0.091085 8 C py 268 0.091161 10 C px
Vector 19 Occ=2.000000D+00 E=-5.785174D-01
MO Center= -3.6D-02, -1.4D-01, 5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.233562 3 C s 217 0.139480 8 C s
93 -0.137868 4 O s 123 -0.125193 5 C px
97 -0.123382 4 O s 122 -0.108417 5 C s
37 0.105860 2 C py 238 0.104700 9 C s
153 0.102722 6 C py 7 -0.101025 1 O px
Vector 20 Occ=2.000000D+00 E=-5.498455D-01
MO Center= -1.9D-01, -1.6D-01, 6.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214097 2 C s 37 -0.134754 2 C py
74 0.134476 3 C py 8 -0.122770 1 O py
73 0.112438 3 C px 66 0.109573 3 C py
130 -0.104843 5 C s 65 0.098081 3 C px
269 -0.097898 10 C py 362 0.096289 18 H s
Vector 21 Occ=2.000000D+00 E=-5.146950D-01
MO Center= -4.5D-02, 1.4D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.143259 4 O px 97 -0.139132 4 O s
64 0.136354 3 C s 210 -0.127218 8 C px
151 -0.120336 6 C s 180 0.114083 7 C s
93 -0.111055 4 O s 8 -0.107974 1 O py
66 0.107920 3 C py 98 0.108165 4 O px
Vector 22 Occ=2.000000D+00 E=-4.856449D-01
MO Center= -1.2D+00, -8.1D-01, 6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.206049 2 C pz 302 -0.156089 12 H s
43 -0.151718 2 C s 34 0.145004 2 C pz
67 0.127537 3 C pz 42 0.112335 2 C pz
301 -0.112858 12 H s 9 0.104663 1 O pz
130 0.097151 5 C s 312 0.096096 13 H s
Vector 23 Occ=2.000000D+00 E=-4.846098D-01
MO Center= -5.0D-01, -2.5D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.162006 2 C s 97 0.135813 4 O s
38 0.129786 2 C pz 130 -0.127433 5 C s
65 0.125997 3 C px 95 0.124858 4 O py
312 0.119163 13 H s 93 0.118303 4 O s
74 0.093591 3 C py 34 0.091627 2 C pz
Vector 24 Occ=2.000000D+00 E=-4.753289D-01
MO Center= 2.1D-01, -1.9D-01, 4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.164418 5 C s 7 0.146980 1 O px
72 0.145817 3 C s 268 -0.135662 10 C px
36 -0.130959 2 C px 124 -0.124591 5 C py
43 -0.114233 2 C s 182 0.112346 7 C py
239 0.112192 9 C px 11 0.107196 1 O px
Vector 25 Occ=2.000000D+00 E=-4.652291D-01
MO Center= 1.1D+00, 4.5D-01, -6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.156392 9 C py 153 0.143818 6 C py
122 -0.141699 5 C s 181 -0.111467 7 C px
236 0.110389 9 C py 211 -0.109292 8 C py
94 0.104824 4 O px 209 0.104014 8 C s
149 0.100551 6 C py 182 -0.100486 7 C py
Vector 26 Occ=2.000000D+00 E=-4.492039D-01
MO Center= 1.4D+00, 4.9D-01, -9.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.155541 9 C px 152 0.149483 6 C px
322 -0.132927 14 H s 352 0.130543 17 H s
182 -0.127630 7 C py 269 -0.127855 10 C py
153 -0.126219 6 C py 240 -0.113337 9 C py
235 0.108973 9 C px 148 0.104410 6 C px
Vector 27 Occ=2.000000D+00 E=-4.326701D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174075 1 O px 94 -0.166082 4 O px
95 0.142828 4 O py 97 0.143163 4 O s
130 0.137653 5 C s 11 0.134299 1 O px
36 -0.130379 2 C px 66 -0.123484 3 C py
3 0.118488 1 O px 37 0.118816 2 C py
Vector 28 Occ=2.000000D+00 E=-4.108249D-01
MO Center= -3.5D-01, -4.8D-03, 9.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.182231 4 O pz 100 0.155083 4 O pz
125 0.153430 5 C pz 67 0.140514 3 C pz
92 0.124234 4 O pz 38 -0.118409 2 C pz
154 0.114133 6 C pz 270 0.111252 10 C pz
9 -0.100676 1 O pz 121 0.097625 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.879012D-01
MO Center= 1.4D+00, 4.2D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158884 8 C px 152 0.138864 6 C px
181 -0.136903 7 C px 342 0.136543 16 H s
239 -0.134618 9 C px 268 0.133736 10 C px
341 0.117892 16 H s 206 0.111539 8 C px
214 0.101338 8 C px 240 -0.099975 9 C py
Vector 30 Occ=2.000000D+00 E=-3.807963D-01
MO Center= 7.0D-02, 3.9D-01, 4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247449 4 O pz 100 0.211139 4 O pz
92 0.168601 4 O pz 67 0.138787 3 C pz
212 -0.137379 8 C pz 241 -0.133850 9 C pz
183 -0.123715 7 C pz 270 -0.108444 10 C pz
63 0.094273 3 C pz 154 -0.092992 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.718453D-01
MO Center= 8.5D-01, 3.5D-01, -4.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136196 8 C py 124 0.127477 5 C py
322 -0.124443 14 H s 182 0.120023 7 C py
153 -0.118623 6 C py 240 0.114612 9 C py
8 0.113834 1 O py 269 -0.110880 10 C py
43 -0.107784 2 C s 352 -0.107246 17 H s
Vector 32 Occ=2.000000D+00 E=-3.564584D-01
MO Center= -1.8D+00, -8.6D-01, 2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.267595 1 O py 12 0.213877 1 O py
4 0.186911 1 O py 10 -0.182720 1 O s
6 -0.135975 1 O s 94 0.135245 4 O px
66 0.132925 3 C py 7 0.130425 1 O px
11 0.118919 1 O px 98 0.117906 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925481D-01
MO Center= -1.1D+00, -6.7D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.296670 1 O pz 13 0.274334 1 O pz
5 0.204120 1 O pz 212 0.128449 8 C pz
125 -0.124521 5 C pz 183 0.124279 7 C pz
303 0.117586 12 H s 270 -0.109668 10 C pz
96 0.109092 4 O pz 313 -0.104946 13 H s
Vector 34 Occ=2.000000D+00 E=-2.844367D-01
MO Center= -1.7D+00, 2.5D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.266153 4 O py 99 0.259189 4 O py
94 0.246505 4 O px 98 0.240590 4 O px
91 0.186480 4 O py 90 0.171211 4 O px
37 0.161414 2 C py 130 -0.143239 5 C s
123 0.133026 5 C px 217 -0.122967 8 C s
Vector 35 Occ=2.000000D+00 E=-2.812476D-01
MO Center= 1.4D+00, 4.6D-01, -9.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219034 6 C pz 241 -0.218643 9 C pz
245 -0.181501 9 C pz 158 0.178205 6 C pz
183 0.165761 7 C pz 270 -0.164290 10 C pz
150 0.143913 6 C pz 237 -0.143967 9 C pz
187 0.137718 7 C pz 274 -0.136244 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774732D-01
MO Center= -3.3D-01, -3.9D-01, 7.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.255814 1 O pz 13 0.239493 1 O pz
125 0.184420 5 C pz 5 0.176212 1 O pz
212 -0.173166 8 C pz 129 0.147827 5 C pz
216 -0.143996 8 C pz 121 0.119295 5 C pz
208 -0.113824 8 C pz 270 0.111151 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.282572D-02
MO Center= 1.0D-01, 2.7D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.300442 5 C pz 71 0.297851 3 C pz
67 0.235628 3 C pz 216 0.234985 8 C pz
100 -0.224113 4 O pz 162 -0.214264 6 C pz
96 -0.201891 4 O pz 220 0.189940 8 C pz
278 -0.188251 10 C pz 212 0.178832 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.679103D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.478673 10 C pz 249 0.450514 9 C pz
191 -0.396849 7 C pz 162 0.356971 6 C pz
274 -0.314892 10 C pz 245 0.311076 9 C pz
187 -0.303789 7 C pz 158 0.302247 6 C pz
154 0.206541 6 C pz 183 -0.206775 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.631500D-02
MO Center= 2.3D+00, -5.7D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.929598 2 C s 131 4.514820 5 C px
217 3.918410 8 C s 130 3.053753 5 C s
159 -2.304246 6 C s 246 -2.133696 9 C s
354 -1.979425 17 H s 72 1.951838 3 C s
74 1.444477 3 C py 247 1.337534 9 C px
Vector 40 Occ=0.000000D+00 E=-6.714080D-04
MO Center= 1.7D+00, 1.3D-01, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.164775 2 C s 188 -2.385376 7 C s
344 2.292375 16 H s 334 1.938308 15 H s
218 -1.897671 8 C px 364 -1.737647 18 H s
277 -1.650229 10 C py 159 -1.442260 6 C s
131 1.276778 5 C px 247 1.239826 9 C px
Vector 41 Occ=0.000000D+00 E= 5.779554D-03
MO Center= 8.8D-01, 6.4D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.249495 9 C s 217 3.054151 8 C s
334 -2.473552 15 H s 354 2.349285 17 H s
324 -2.277371 14 H s 130 2.192346 5 C s
275 -2.112611 10 C s 190 1.995100 7 C py
160 -1.860558 6 C px 219 -1.842584 8 C py
Vector 42 Occ=0.000000D+00 E= 1.168035D-02
MO Center= 4.7D-01, 9.2D-02, 1.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.032380 13 H s 304 0.986374 12 H s
220 -0.767280 8 C pz 191 0.562756 7 C pz
46 0.480530 2 C pz 249 0.455499 9 C pz
71 0.402144 3 C pz 216 -0.312386 8 C pz
43 0.294213 2 C s 129 -0.282263 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.078865D-02
MO Center= -1.2D-01, -8.2D-02, -1.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.973001 18 H s 130 -3.443432 5 C s
277 3.211014 10 C py 334 3.019854 15 H s
344 -3.005365 16 H s 72 -2.854928 3 C s
246 2.728108 9 C s 218 2.391644 8 C px
131 -2.372510 5 C px 190 -2.236249 7 C py
Vector 44 Occ=0.000000D+00 E= 2.541698D-02
MO Center= -5.1D-02, -1.5D+00, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.681350 13 H s 304 3.455178 12 H s
46 2.356159 2 C pz 75 -1.496983 3 C pz
133 1.016139 5 C pz 43 0.647377 2 C s
344 -0.598664 16 H s 249 -0.577306 9 C pz
218 0.572076 8 C px 130 -0.496143 5 C s
Vector 45 Occ=0.000000D+00 E= 2.724198D-02
MO Center= 1.5D+00, 3.4D-01, -1.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.064153 5 C s 354 -4.749318 17 H s
324 -4.239898 14 H s 248 -4.097827 9 C py
344 4.088507 16 H s 218 -3.882652 8 C px
161 3.805474 6 C py 217 3.550284 8 C s
246 -3.418040 9 C s 43 -3.137612 2 C s
Vector 46 Occ=0.000000D+00 E= 3.968136D-02
MO Center= -2.0D-01, -1.4D-01, -4.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.965236 9 C s 130 -8.969689 5 C s
72 -8.237062 3 C s 131 -8.063463 5 C px
161 -5.814372 6 C py 159 4.224636 6 C s
43 -3.974392 2 C s 275 3.923950 10 C s
188 3.900804 7 C s 73 -3.347074 3 C px
Vector 47 Occ=0.000000D+00 E= 5.190300D-02
MO Center= 9.8D-01, 1.4D+00, -2.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.003106 8 C s 130 11.925537 5 C s
188 -8.295547 7 C s 190 6.864160 7 C py
159 -6.252827 6 C s 334 -6.269747 15 H s
43 -5.251954 2 C s 218 -4.972245 8 C px
275 -4.967006 10 C s 324 4.959227 14 H s
Vector 48 Occ=0.000000D+00 E= 5.911940D-02
MO Center= 1.5D+00, 5.1D-01, -9.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.722577 13 H s 133 1.429235 5 C pz
304 -1.345937 12 H s 75 -1.104608 3 C pz
43 -1.023462 2 C s 220 -0.868323 8 C pz
162 -0.624790 6 C pz 278 -0.598964 10 C pz
364 -0.522857 18 H s 354 0.490112 17 H s
Vector 49 Occ=0.000000D+00 E= 6.198294D-02
MO Center= -2.0D-02, -1.2D+00, -5.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.991459 2 C s 364 7.137413 18 H s
130 -5.749631 5 C s 354 -5.140730 17 H s
188 5.062759 7 C s 277 4.684801 10 C py
248 -4.205853 9 C py 72 -3.599909 3 C s
275 -3.374874 10 C s 304 -2.662480 12 H s
Vector 50 Occ=0.000000D+00 E= 7.387812D-02
MO Center= -2.5D-01, -1.0D+00, 8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.274292 2 C s 131 16.706938 5 C px
246 -9.527028 9 C s 159 -8.677283 6 C s
74 8.344352 3 C py 45 6.327852 2 C py
73 6.129675 3 C px 188 -5.733452 7 C s
72 5.428941 3 C s 130 5.039263 5 C s
Vector 51 Occ=0.000000D+00 E= 7.742007D-02
MO Center= 1.0D+00, 3.8D-01, -8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.383689 6 C pz 249 -1.368967 9 C pz
133 -1.238502 5 C pz 75 1.086937 3 C pz
43 -1.049255 2 C s 131 -0.899000 5 C px
314 -0.776216 13 H s 278 0.734984 10 C pz
304 0.668854 12 H s 217 0.643215 8 C s
Vector 52 Occ=0.000000D+00 E= 9.626392D-02
MO Center= 1.5D+00, -5.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.895860 2 C s 131 15.404032 5 C px
217 13.675730 8 C s 130 11.618894 5 C s
159 -10.641639 6 C s 246 -8.776351 9 C s
73 7.450000 3 C px 72 7.276562 3 C s
188 -7.144841 7 C s 277 -5.874117 10 C py
Vector 53 Occ=0.000000D+00 E= 9.926538D-02
MO Center= -9.9D-01, -3.8D-01, 6.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.349467 8 C s 130 8.318190 5 C s
248 -7.722173 9 C py 275 -6.766592 10 C s
276 -4.573432 10 C px 73 -4.495328 3 C px
131 4.375111 5 C px 246 -4.274163 9 C s
160 -4.195271 6 C px 354 -4.010537 17 H s
Vector 54 Occ=0.000000D+00 E= 9.978183D-02
MO Center= 5.9D-01, -4.0D-02, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.398992 8 C s 314 -2.382114 13 H s
133 -2.196065 5 C pz 278 1.994452 10 C pz
130 1.932253 5 C s 191 -1.912251 7 C pz
75 1.786736 3 C pz 162 1.783054 6 C pz
248 -1.649612 9 C py 304 1.458436 12 H s
Vector 55 Occ=0.000000D+00 E= 1.035979D-01
MO Center= 9.1D-01, 8.1D-02, -4.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.161498 8 C s 159 -14.927832 6 C s
275 -12.742511 10 C s 130 9.640840 5 C s
218 -9.211822 8 C px 188 -8.897964 7 C s
131 8.146734 5 C px 344 7.476584 16 H s
43 6.791233 2 C s 246 -6.294574 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082134D-01
MO Center= 2.5D+00, 1.1D+00, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.067484 3 C s 188 -6.701013 7 C s
218 -6.539558 8 C px 334 6.358695 15 H s
130 5.950324 5 C s 277 -5.972361 10 C py
43 5.822904 2 C s 344 5.706391 16 H s
190 -5.419926 7 C py 246 -4.832475 9 C s
Vector 57 Occ=0.000000D+00 E= 1.138701D-01
MO Center= 6.6D-01, 8.7D-03, -1.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.851380 5 C s 72 5.120576 3 C s
246 -4.960449 9 C s 354 4.298779 17 H s
190 4.080818 7 C py 132 3.701000 5 C py
334 -3.588907 15 H s 248 3.461720 9 C py
188 -3.288184 7 C s 277 -2.960980 10 C py
Vector 58 Occ=0.000000D+00 E= 1.147334D-01
MO Center= 2.1D+00, 3.0D-01, -1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.826444 5 C s 190 8.425182 7 C py
188 -7.969125 7 C s 354 7.284507 17 H s
72 7.215557 3 C s 217 7.142450 8 C s
132 6.823834 5 C py 334 -6.637510 15 H s
277 -6.442213 10 C py 218 -6.038555 8 C px
Vector 59 Occ=0.000000D+00 E= 1.188310D-01
MO Center= 1.1D+00, -1.1D-01, -8.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.498225 7 C s 246 -14.629388 9 C s
219 -11.770887 8 C py 364 9.870238 18 H s
277 8.548643 10 C py 275 -7.371026 10 C s
248 -6.969991 9 C py 324 -6.774588 14 H s
159 5.823609 6 C s 161 4.944371 6 C py
Vector 60 Occ=0.000000D+00 E= 1.262641D-01
MO Center= 1.6D+00, 2.3D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.824964 9 C pz 220 3.517530 8 C pz
278 2.637585 10 C pz 217 -2.508222 8 C s
191 -2.449958 7 C pz 246 -1.737688 9 C s
190 -1.375563 7 C py 133 -1.354456 5 C pz
162 1.319561 6 C pz 188 1.258279 7 C s
Vector 61 Occ=0.000000D+00 E= 1.282753D-01
MO Center= 9.9D-01, 3.7D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.821697 8 C s 188 -12.766435 7 C s
130 10.700578 5 C s 218 -8.890781 8 C px
159 -8.695570 6 C s 190 7.315037 7 C py
43 -6.627792 2 C s 246 6.516308 9 C s
73 -5.319106 3 C px 160 -4.996413 6 C px
Vector 62 Occ=0.000000D+00 E= 1.304593D-01
MO Center= 4.9D-01, -1.1D+00, 3.8D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.456156 5 C s 217 20.749743 8 C s
43 -18.408031 2 C s 246 -14.307792 9 C s
248 -11.445190 9 C py 275 -10.920570 10 C s
218 -10.436781 8 C px 72 9.446373 3 C s
219 -7.863504 8 C py 131 7.746514 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391702D-01
MO Center= 7.4D-02, -5.3D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.188751 8 C s 314 5.397995 13 H s
304 -5.085091 12 H s 133 -4.554018 5 C pz
46 -4.477806 2 C pz 75 3.101474 3 C pz
162 2.613165 6 C pz 275 -2.222761 10 C s
159 -1.996409 6 C s 161 -1.969751 6 C py
Vector 64 Occ=0.000000D+00 E= 1.407497D-01
MO Center= 4.4D-02, 6.5D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.171145 8 C s 275 -13.843713 10 C s
159 -12.788427 6 C s 190 10.103852 7 C py
161 -9.058197 6 C py 189 -8.255754 7 C px
72 -8.115189 3 C s 276 -7.645737 10 C px
73 -6.738377 3 C px 188 -5.813331 7 C s
Vector 65 Occ=0.000000D+00 E= 1.485918D-01
MO Center= 3.4D-01, 1.4D+00, 3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.421398 2 C s 246 -21.643539 9 C s
74 16.417244 3 C py 131 15.323853 5 C px
73 14.543344 3 C px 188 13.952067 7 C s
161 13.532117 6 C py 190 -12.514254 7 C py
217 -12.183669 8 C s 324 -9.907061 14 H s
Vector 66 Occ=0.000000D+00 E= 1.568197D-01
MO Center= 2.0D-01, -3.9D-03, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.096507 5 C pz 278 -4.447644 10 C pz
75 -3.230574 3 C pz 314 2.874409 13 H s
304 -2.477495 12 H s 191 -1.768957 7 C pz
217 -1.527771 8 C s 249 1.372581 9 C pz
188 -1.081572 7 C s 131 1.032370 5 C px
Vector 67 Occ=0.000000D+00 E= 1.589146D-01
MO Center= -4.0D-01, -4.9D-01, 9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.412946 2 C pz 314 -5.710074 13 H s
304 5.648882 12 H s 75 -3.936480 3 C pz
162 2.785836 6 C pz 43 2.277190 2 C s
246 -1.773368 9 C s 191 -1.337317 7 C pz
249 1.310559 9 C pz 44 1.291975 2 C px
Vector 68 Occ=0.000000D+00 E= 1.626277D-01
MO Center= -6.6D-01, -1.1D+00, 9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.894487 2 C s 246 -14.822341 9 C s
131 12.987258 5 C px 73 8.923870 3 C px
74 7.636322 3 C py 276 6.580815 10 C px
248 -6.059768 9 C py 354 -5.980428 17 H s
44 5.553629 2 C px 189 5.568814 7 C px
Vector 69 Occ=0.000000D+00 E= 1.660423D-01
MO Center= 1.1D+00, 8.9D-01, -8.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.864447 7 C s 246 -15.723157 9 C s
217 -13.777176 8 C s 43 12.772959 2 C s
219 -12.686213 8 C py 189 9.908606 7 C px
73 7.165637 3 C px 130 -7.154451 5 C s
74 5.960571 3 C py 334 -5.670744 15 H s
Vector 70 Occ=0.000000D+00 E= 1.707268D-01
MO Center= 4.9D-01, -6.4D-02, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.707619 5 C pz 191 4.019909 7 C pz
162 -3.953400 6 C pz 220 -3.803923 8 C pz
278 -3.198495 10 C pz 249 3.125845 9 C pz
246 1.871624 9 C s 303 1.636382 12 H s
364 1.518378 18 H s 43 -1.475282 2 C s
Vector 71 Occ=0.000000D+00 E= 1.738433D-01
MO Center= 5.2D-01, 2.0D-01, -6.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.935203 9 C s 43 -20.711594 2 C s
217 -20.668962 8 C s 188 -16.713804 7 C s
275 15.460004 10 C s 74 -13.310957 3 C py
247 11.743256 9 C px 219 11.009126 8 C py
159 9.376190 6 C s 248 8.677630 9 C py
Vector 72 Occ=0.000000D+00 E= 1.788165D-01
MO Center= 2.5D-01, -1.4D+00, -2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.538343 8 C s 275 -18.665620 10 C s
159 -14.164323 6 C s 364 13.249316 18 H s
248 -12.418388 9 C py 218 -9.748633 8 C px
276 -9.239988 10 C px 130 9.143903 5 C s
277 8.886476 10 C py 354 -7.292790 17 H s
Vector 73 Occ=0.000000D+00 E= 1.869335D-01
MO Center= -4.1D-01, 2.0D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.158495 7 C s 130 42.685074 5 C s
72 32.285050 3 C s 43 -17.043106 2 C s
132 16.290863 5 C py 276 15.311240 10 C px
248 13.088663 9 C py 277 -11.358320 10 C py
131 10.915899 5 C px 160 10.595067 6 C px
Vector 74 Occ=0.000000D+00 E= 2.000014D-01
MO Center= 2.2D-01, 2.5D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 42.650002 9 C s 188 -28.725852 7 C s
219 26.886366 8 C py 275 25.648203 10 C s
217 -22.245156 8 C s 248 19.711145 9 C py
189 -12.587214 7 C px 247 11.769534 9 C px
130 -9.598735 5 C s 131 -6.179308 5 C px
Vector 75 Occ=0.000000D+00 E= 2.087565D-01
MO Center= 7.2D-01, -9.9D-02, -2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.416591 5 C s 246 -60.789771 9 C s
72 44.378080 3 C s 131 26.938080 5 C px
43 -26.182057 2 C s 217 24.939212 8 C s
189 23.317041 7 C px 219 -23.160975 8 C py
161 22.332901 6 C py 275 -19.305601 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151179D-01
MO Center= 1.2D+00, 1.2D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.359721 8 C s 159 -23.839118 6 C s
275 -16.648114 10 C s 189 -13.509155 7 C px
188 -12.311039 7 C s 72 -11.978419 3 C s
43 10.288908 2 C s 218 -8.328704 8 C px
246 7.205949 9 C s 190 6.678950 7 C py
Vector 77 Occ=0.000000D+00 E= 2.205081D-01
MO Center= -2.8D-02, -7.5D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.836542 2 C s 217 13.852901 8 C s
159 -12.629715 6 C s 131 11.283850 5 C px
188 -10.156357 7 C s 74 6.815520 3 C py
278 -5.707967 10 C pz 73 5.167985 3 C px
130 4.992920 5 C s 275 -4.851562 10 C s
Vector 78 Occ=0.000000D+00 E= 2.210090D-01
MO Center= -6.4D-02, -9.2D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 69.471654 8 C s 159 -43.652319 6 C s
131 36.872644 5 C px 188 -34.640972 7 C s
43 31.045185 2 C s 130 30.826870 5 C s
275 -28.768923 10 C s 190 15.137633 7 C py
218 -13.970369 8 C px 132 13.852080 5 C py
Vector 79 Occ=0.000000D+00 E= 2.252751D-01
MO Center= -2.0D-01, -2.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.071968 2 C s 131 34.338981 5 C px
74 29.041619 3 C py 188 -26.622197 7 C s
159 -25.654934 6 C s 73 22.167955 3 C px
247 17.326722 9 C px 219 16.075072 8 C py
72 14.265740 3 C s 276 13.195972 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350218D-01
MO Center= 4.4D-02, 9.2D-02, -1.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.424525 5 C s 246 -19.949999 9 C s
72 19.394356 3 C s 43 -15.839429 2 C s
189 13.655169 7 C px 217 -13.602927 8 C s
74 -11.144112 3 C py 131 10.442044 5 C px
219 -8.656786 8 C py 159 8.053431 6 C s
Vector 81 Occ=0.000000D+00 E= 2.621551D-01
MO Center= 8.1D-01, 6.0D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.348536 8 C s 275 -21.880740 10 C s
219 -14.485638 8 C py 188 14.217598 7 C s
190 13.091646 7 C py 247 -13.038858 9 C px
246 -12.922497 9 C s 248 -12.657534 9 C py
160 -10.456809 6 C px 72 -8.864875 3 C s
Vector 82 Occ=0.000000D+00 E= 2.653655D-01
MO Center= 1.2D+00, 2.2D-01, -7.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 45.316977 7 C s 246 -29.521394 9 C s
219 -24.295143 8 C py 159 18.407304 6 C s
277 15.450110 10 C py 218 14.637318 8 C px
189 14.249917 7 C px 248 -14.187992 9 C py
247 -14.112857 9 C px 130 -13.435061 5 C s
Vector 83 Occ=0.000000D+00 E= 2.709899D-01
MO Center= 1.3D-01, 2.9D-01, 6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 41.944294 7 C s 246 -34.960818 9 C s
43 23.552666 2 C s 219 -22.379288 8 C py
217 -20.570224 8 C s 189 16.524413 7 C px
130 -14.926400 5 C s 159 11.359889 6 C s
74 9.121955 3 C py 132 -8.534186 5 C py
Vector 84 Occ=0.000000D+00 E= 2.757777D-01
MO Center= -7.2D-01, -7.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.314130 8 C s 72 -31.911828 3 C s
188 24.911314 7 C s 276 -24.339601 10 C px
73 -22.773044 3 C px 248 -22.502619 9 C py
161 -20.481002 6 C py 246 19.179321 9 C s
275 -19.171527 10 C s 130 -17.705680 5 C s
Vector 85 Occ=0.000000D+00 E= 2.825707D-01
MO Center= -1.3D+00, 2.5D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.753634 5 C s 246 -14.305849 9 C s
72 12.666614 3 C s 43 -10.038861 2 C s
161 10.022068 6 C py 189 7.860197 7 C px
131 6.408935 5 C px 219 -5.925330 8 C py
277 -5.407038 10 C py 188 -4.827346 7 C s
Vector 86 Occ=0.000000D+00 E= 2.844853D-01
MO Center= 5.3D-01, 1.3D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.314325 5 C s 43 -21.648755 2 C s
217 20.342650 8 C s 246 -19.121274 9 C s
72 16.904567 3 C s 218 -12.604907 8 C px
161 11.992260 6 C py 275 -11.688897 10 C s
188 -10.924824 7 C s 248 -10.277147 9 C py
Vector 87 Occ=0.000000D+00 E= 2.891985D-01
MO Center= 9.4D-01, -1.4D-02, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.073972 2 C s 188 -15.711111 7 C s
247 15.226644 9 C px 159 -13.889269 6 C s
73 13.707088 3 C px 276 11.591150 10 C px
72 10.949450 3 C s 160 10.459646 6 C px
354 -8.868503 17 H s 218 -8.819838 8 C px
Vector 88 Occ=0.000000D+00 E= 3.022436D-01
MO Center= -1.4D+00, -7.4D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.337736 2 C s 217 -43.478134 8 C s
73 25.110567 3 C px 276 23.973827 10 C px
74 22.356295 3 C py 246 -19.588016 9 C s
72 19.216836 3 C s 131 18.514961 5 C px
160 13.677595 6 C px 275 13.241470 10 C s
Vector 89 Occ=0.000000D+00 E= 3.125633D-01
MO Center= -1.3D+00, -7.3D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.846390 9 C s 43 -24.721551 2 C s
72 -17.193628 3 C s 131 -16.817033 5 C px
276 -11.243926 10 C px 161 -9.952274 6 C py
74 -9.820542 3 C py 219 9.050559 8 C py
73 -8.784274 3 C px 190 8.474119 7 C py
Vector 90 Occ=0.000000D+00 E= 3.146648D-01
MO Center= -2.4D+00, -9.2D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.667820 9 C s 46 8.406551 2 C pz
72 -7.764867 3 C s 43 -7.260256 2 C s
304 5.735936 12 H s 130 -5.608104 5 C s
131 -5.602657 5 C px 276 -5.110062 10 C px
75 -5.000117 3 C pz 314 -4.899328 13 H s
Vector 91 Occ=0.000000D+00 E= 3.189189D-01
MO Center= 4.4D-01, 5.9D-01, -2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -23.621911 5 C s 43 22.893060 2 C s
188 22.145835 7 C s 74 20.320586 3 C py
190 -14.229616 7 C py 132 -14.131130 5 C py
72 -11.632037 3 C s 248 -10.993160 9 C py
218 10.564531 8 C px 73 8.631497 3 C px
Vector 92 Occ=0.000000D+00 E= 3.240821D-01
MO Center= -7.0D-01, -2.2D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.059664 5 C s 131 16.498003 5 C px
72 16.041379 3 C s 188 -16.076552 7 C s
246 -14.825981 9 C s 74 11.651223 3 C py
159 -9.098361 6 C s 161 8.226835 6 C py
276 7.892390 10 C px 160 7.640448 6 C px
Vector 93 Occ=0.000000D+00 E= 3.326964D-01
MO Center= 1.2D+00, 7.0D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.676908 7 C s 248 -23.360081 9 C py
246 -21.334918 9 C s 275 -14.959891 10 C s
190 -13.530312 7 C py 219 -13.414383 8 C py
217 13.346836 8 C s 277 12.844537 10 C py
160 -11.251162 6 C px 161 11.117374 6 C py
Vector 94 Occ=0.000000D+00 E= 3.388189D-01
MO Center= 8.5D-01, 7.9D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.256170 8 C s 159 -24.522685 6 C s
218 -20.990766 8 C px 275 -20.210988 10 C s
72 -18.574018 3 C s 276 -17.279034 10 C px
43 12.946713 2 C s 160 -12.120370 6 C px
190 11.970918 7 C py 189 -10.568667 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524098D-01
MO Center= -5.8D-02, 1.7D-01, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.322201 2 C s 74 26.041346 3 C py
217 -25.175842 8 C s 130 -22.938306 5 C s
73 20.934006 3 C px 161 14.633631 6 C py
132 -14.367576 5 C py 276 13.816820 10 C px
190 -13.563140 7 C py 188 12.966677 7 C s
Vector 96 Occ=0.000000D+00 E= 3.687084D-01
MO Center= -1.3D+00, -7.3D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.870327 8 C s 72 -24.901524 3 C s
276 -18.680562 10 C px 43 -16.935327 2 C s
74 -16.877967 3 C py 160 -16.458815 6 C px
73 -15.942974 3 C px 275 -14.625273 10 C s
188 13.094608 7 C s 161 -12.260552 6 C py
Vector 97 Occ=0.000000D+00 E= 3.761014D-01
MO Center= 1.5D-02, -9.7D-02, 4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.883269 8 C s 159 -10.387018 6 C s
190 7.482259 7 C py 275 -7.232147 10 C s
188 -6.648892 7 C s 131 6.609872 5 C px
276 -6.635524 10 C px 130 6.292911 5 C s
248 -5.768755 9 C py 68 5.606361 3 C s
Vector 98 Occ=0.000000D+00 E= 4.029788D-01
MO Center= -3.5D-01, -2.4D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.597309 5 C s 246 -28.997382 9 C s
72 21.512546 3 C s 131 19.850839 5 C px
217 14.816724 8 C s 188 -12.963036 7 C s
159 -12.381639 6 C s 14 11.276197 1 O s
73 10.329652 3 C px 161 10.088697 6 C py
Vector 99 Occ=0.000000D+00 E= 4.103851D-01
MO Center= 5.4D-02, -3.9D-01, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.855852 2 C s 131 23.659228 5 C px
217 14.986723 8 C s 74 13.944538 3 C py
159 -13.797120 6 C s 246 -13.516700 9 C s
14 -10.044666 1 O s 275 -9.234956 10 C s
364 9.202683 18 H s 271 -8.900461 10 C s
Vector 100 Occ=0.000000D+00 E= 4.146794D-01
MO Center= -1.4D+00, -1.9D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.981281 2 C s 130 -33.697374 5 C s
72 -24.340895 3 C s 188 16.987876 7 C s
246 13.078600 9 C s 161 -12.154615 6 C py
74 12.083654 3 C py 73 10.678139 3 C px
189 -8.963100 7 C px 160 -8.164029 6 C px
Vector 101 Occ=0.000000D+00 E= 4.356358D-01
MO Center= 1.5D+00, 4.9D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.654562 7 C s 72 10.265948 3 C s
217 -10.255738 8 C s 130 7.424451 5 C s
275 7.128969 10 C s 276 7.071142 10 C px
160 6.104002 6 C px 242 -6.053908 9 C s
248 4.879571 9 C py 155 4.750285 6 C s
Vector 102 Occ=0.000000D+00 E= 4.369088D-01
MO Center= 1.8D+00, 5.9D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.351174 2 C s 217 -13.402963 8 C s
276 10.707617 10 C px 74 8.884098 3 C py
131 7.794644 5 C px 73 7.472368 3 C px
246 -7.329417 9 C s 72 5.976372 3 C s
218 5.980431 8 C px 160 5.452194 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401140D-01
MO Center= 1.1D+00, 3.6D-01, -8.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.117295 5 C pz 43 -1.879792 2 C s
278 -1.125162 10 C pz 75 -1.105402 3 C pz
162 -0.903063 6 C pz 73 -0.827642 3 C px
130 0.721778 5 C s 159 0.701396 6 C s
42 -0.681897 2 C pz 74 -0.646890 3 C py
Vector 104 Occ=0.000000D+00 E= 4.570803D-01
MO Center= 3.1D-01, 1.5D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.931887 8 C s 131 11.236909 5 C px
246 -9.478366 9 C s 101 7.263583 4 O s
275 -6.607439 10 C s 132 6.392270 5 C py
130 6.199687 5 C s 74 -6.049296 3 C py
14 -5.495557 1 O s 155 -5.440943 6 C s
Vector 105 Occ=0.000000D+00 E= 4.671545D-01
MO Center= -1.2D+00, -1.1D+00, 1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.228744 2 C pz 43 4.896134 2 C s
130 -4.505617 5 C s 304 3.770385 12 H s
314 -3.629506 13 H s 217 -3.012357 8 C s
313 -2.968832 13 H s 246 2.941168 9 C s
72 -2.288286 3 C s 68 2.236973 3 C s
Vector 106 Occ=0.000000D+00 E= 4.733807D-01
MO Center= -3.5D-02, -7.9D-02, -6.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.697078 5 C s 246 -13.339698 9 C s
43 -12.909858 2 C s 72 11.463932 3 C s
189 7.378575 7 C px 161 6.882285 6 C py
219 -6.542591 8 C py 184 5.489772 7 C s
68 -5.092637 3 C s 14 4.709499 1 O s
Vector 107 Occ=0.000000D+00 E= 4.844553D-01
MO Center= 6.0D-01, 4.3D-01, 4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.355476 5 C s 43 -25.270997 2 C s
72 21.039868 3 C s 188 -16.501011 7 C s
246 -9.920695 9 C s 160 9.382566 6 C px
189 9.286276 7 C px 74 -8.339301 3 C py
277 -8.009288 10 C py 161 6.530059 6 C py
Vector 108 Occ=0.000000D+00 E= 4.928790D-01
MO Center= 6.5D-02, 4.4D-02, 5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.811069 8 C s 43 -16.572385 2 C s
275 -15.391894 10 C s 131 -10.879964 5 C px
68 -10.640134 3 C s 74 -10.612584 3 C py
248 -10.275568 9 C py 276 -9.696808 10 C px
271 7.611348 10 C s 72 -7.288300 3 C s
Vector 109 Occ=0.000000D+00 E= 5.009394D-01
MO Center= -4.0D-02, -7.2D-01, -1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.116087 8 C s 246 5.579868 9 C s
271 4.513344 10 C s 72 -4.302732 3 C s
74 -4.297997 3 C py 43 -3.973026 2 C s
161 -3.368774 6 C py 242 -3.173836 9 C s
131 -2.934508 5 C px 160 -2.620466 6 C px
Vector 110 Occ=0.000000D+00 E= 5.029030D-01
MO Center= 1.1D+00, -3.5D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.227775 10 C s 242 9.105283 9 C s
246 -6.818014 9 C s 213 -4.553441 8 C s
188 4.323537 7 C s 218 4.292527 8 C px
217 4.131210 8 C s 132 -4.048697 5 C py
247 -3.901874 9 C px 190 -3.608738 7 C py
Vector 111 Occ=0.000000D+00 E= 5.144071D-01
MO Center= 1.1D+00, 7.0D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.861021 7 C s 43 16.337268 2 C s
130 -13.829338 5 C s 74 9.622338 3 C py
132 -7.440538 5 C py 184 -7.178584 7 C s
217 -7.195370 8 C s 246 -6.956143 9 C s
213 6.659188 8 C s 248 -6.239458 9 C py
Vector 112 Occ=0.000000D+00 E= 5.156663D-01
MO Center= 2.0D+00, 3.5D-01, -1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.941473 7 C s 43 7.242235 2 C s
130 -4.715316 5 C s 39 3.791088 2 C s
248 -3.395202 9 C py 74 2.977048 3 C py
213 2.658472 8 C s 184 -2.590798 7 C s
219 -2.268529 8 C py 72 -2.203374 3 C s
Vector 113 Occ=0.000000D+00 E= 5.194853D-01
MO Center= -6.8D-01, -2.0D-01, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.582669 8 C s 39 11.771097 2 C s
188 -11.624578 7 C s 130 9.999505 5 C s
131 8.515335 5 C px 132 8.134525 5 C py
73 -6.409178 3 C px 74 -6.288251 3 C py
246 5.933113 9 C s 160 -5.594894 6 C px
Vector 114 Occ=0.000000D+00 E= 5.259493D-01
MO Center= 1.0D+00, 5.1D-01, -2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.123419 7 C s 130 -2.580203 5 C s
72 -1.877392 3 C s 131 -1.786450 5 C px
219 -1.668572 8 C py 133 1.648670 5 C pz
248 -1.564566 9 C py 275 -1.447642 10 C s
277 1.294187 10 C py 132 -1.276877 5 C py
Vector 115 Occ=0.000000D+00 E= 5.600981D-01
MO Center= -2.0D-01, -6.3D-01, -3.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 3.256516 12 H s 46 2.940159 2 C pz
42 2.918420 2 C pz 75 -2.728627 3 C pz
188 -2.425494 7 C s 313 -2.397254 13 H s
246 1.901729 9 C s 219 1.463819 8 C py
314 -1.305764 13 H s 43 -1.242353 2 C s
Vector 116 Occ=0.000000D+00 E= 5.609851D-01
MO Center= -3.5D-01, -5.8D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.313632 2 C s 188 9.007097 7 C s
130 -7.088982 5 C s 217 6.412118 8 C s
72 -6.312469 3 C s 39 5.965246 2 C s
160 -5.838955 6 C px 68 5.392384 3 C s
155 -4.863544 6 C s 184 4.529525 7 C s
Vector 117 Occ=0.000000D+00 E= 5.711917D-01
MO Center= 2.5D-01, 9.3D-02, 3.0D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.594552 5 C pz 304 2.069365 12 H s
46 1.943715 2 C pz 43 -1.853544 2 C s
314 -1.835431 13 H s 75 -1.751312 3 C pz
42 -1.577099 2 C pz 278 -1.422541 10 C pz
130 1.350465 5 C s 249 1.323970 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.847772D-01
MO Center= -7.3D-01, -1.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.498879 9 C s 72 20.753625 3 C s
217 -19.872677 8 C s 43 -17.524259 2 C s
130 16.791691 5 C s 159 14.066449 6 C s
189 13.881361 7 C px 161 11.826268 6 C py
219 -10.242841 8 C py 190 -8.921238 7 C py
Vector 119 Occ=0.000000D+00 E= 5.916126D-01
MO Center= 1.1D+00, 3.5D-01, -5.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.722600 9 C s 42 2.267266 2 C pz
72 -2.076077 3 C s 133 1.918722 5 C pz
220 1.634667 8 C pz 216 -1.523947 8 C pz
130 -1.469031 5 C s 43 -1.323372 2 C s
276 -1.305941 10 C px 73 -1.296964 3 C px
Vector 120 Occ=0.000000D+00 E= 6.063867D-01
MO Center= 1.2D+00, 1.9D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.123419 8 C s 43 -16.782576 2 C s
213 -12.558039 8 C s 276 -10.755420 10 C px
242 10.386102 9 C s 72 -8.798689 3 C s
184 8.822825 7 C s 275 -8.783430 10 C s
131 -7.396627 5 C px 248 -7.369443 9 C py
Vector 121 Occ=0.000000D+00 E= 6.091632D-01
MO Center= 7.5D-01, -8.0D-02, -2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.402519 8 C s 246 -7.430126 9 C s
213 -7.382330 8 C s 275 -7.313981 10 C s
130 7.148346 5 C s 242 6.939081 9 C s
248 -4.522795 9 C py 159 -4.443811 6 C s
43 -4.147549 2 C s 219 -4.093892 8 C py
Vector 122 Occ=0.000000D+00 E= 6.167697D-01
MO Center= -1.1D+00, -9.7D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 28.343348 9 C s 72 -18.343618 3 C s
130 -17.388556 5 C s 131 -16.285711 5 C px
43 -13.076931 2 C s 73 -12.486406 3 C px
159 10.853265 6 C s 161 -10.491881 6 C py
74 -10.132174 3 C py 276 -9.823338 10 C px
Vector 123 Occ=0.000000D+00 E= 6.200776D-01
MO Center= 1.1D+00, 2.3D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.228790 8 C s 130 15.275897 5 C s
131 14.777948 5 C px 159 -14.729037 6 C s
275 -14.174752 10 C s 68 12.340538 3 C s
248 -11.493022 9 C py 188 -11.028772 7 C s
242 9.714007 9 C s 276 -8.586504 10 C px
Vector 124 Occ=0.000000D+00 E= 6.270632D-01
MO Center= 3.1D-01, -4.6D-01, 1.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.036800 2 C s 39 13.062086 2 C s
74 12.096885 3 C py 73 11.317378 3 C px
159 -8.492470 6 C s 277 -8.298827 10 C py
184 -7.917826 7 C s 247 7.610201 9 C px
217 -6.966287 8 C s 242 6.817094 9 C s
Vector 125 Occ=0.000000D+00 E= 6.292389D-01
MO Center= 3.3D-01, -2.7D-01, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.651038 8 C s 130 8.336887 5 C s
43 -7.109910 2 C s 188 -5.582141 7 C s
39 -5.404613 2 C s 184 5.373548 7 C s
275 -3.912088 10 C s 271 3.887857 10 C s
73 -3.692369 3 C px 74 -3.346595 3 C py
Vector 126 Occ=0.000000D+00 E= 6.324704D-01
MO Center= 1.3D+00, 3.0D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.741055 2 C s 217 24.351902 8 C s
159 -24.202201 6 C s 131 16.231826 5 C px
188 -15.458972 7 C s 213 -15.065359 8 C s
275 -12.099151 10 C s 74 11.473207 3 C py
246 -11.513344 9 C s 39 11.251566 2 C s
Vector 127 Occ=0.000000D+00 E= 6.398528D-01
MO Center= 9.9D-01, 4.1D-01, -4.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.295907 5 C pz 246 -3.020263 9 C s
278 -2.907031 10 C pz 162 -2.797475 6 C pz
188 2.633701 7 C s 249 2.536397 9 C pz
220 -2.471792 8 C pz 191 2.198526 7 C pz
219 -2.137327 8 C py 189 1.837952 7 C px
Vector 128 Occ=0.000000D+00 E= 6.426568D-01
MO Center= 1.3D+00, 2.6D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.707231 7 C s 219 -16.154889 8 C py
247 -14.665517 9 C px 130 -13.354388 5 C s
246 -11.076551 9 C s 72 -10.932236 3 C s
159 10.515713 6 C s 155 8.899852 6 C s
275 -8.870072 10 C s 277 8.193981 10 C py
Vector 129 Occ=0.000000D+00 E= 6.593063D-01
MO Center= 1.5D-01, -2.3D-01, 6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.271965 2 C s 131 18.200586 5 C px
159 -10.738814 6 C s 74 9.173509 3 C py
68 -8.868580 3 C s 73 8.346808 3 C px
213 7.581362 8 C s 246 -7.313068 9 C s
184 6.771951 7 C s 39 6.485259 2 C s
Vector 130 Occ=0.000000D+00 E= 6.639011D-01
MO Center= 1.1D+00, 3.3D-01, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.357070 5 C s 188 -5.653254 7 C s
217 4.189874 8 C s 43 -3.242899 2 C s
72 2.882089 3 C s 277 -2.852455 10 C py
159 -2.515023 6 C s 132 2.451832 5 C py
190 2.431520 7 C py 218 -2.074500 8 C px
Vector 131 Occ=0.000000D+00 E= 6.710449D-01
MO Center= 9.6D-01, 3.6D-01, -4.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.120212 8 C s 130 11.643777 5 C s
246 -8.555625 9 C s 275 -7.764222 10 C s
131 6.298856 5 C px 218 -6.232984 8 C px
248 -5.456415 9 C py 159 -5.290284 6 C s
72 4.799859 3 C s 161 4.547904 6 C py
Vector 132 Occ=0.000000D+00 E= 6.713401D-01
MO Center= 1.6D+00, 1.2D+00, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.389152 8 C s 130 47.321874 5 C s
188 -27.596896 7 C s 218 -22.763028 8 C px
275 -22.647282 10 C s 43 -21.916597 2 C s
159 -20.274236 6 C s 131 19.833750 5 C px
246 -16.602579 9 C s 190 15.543050 7 C py
Vector 133 Occ=0.000000D+00 E= 6.753701D-01
MO Center= 1.0D+00, 1.6D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.736637 8 C s 246 -14.184159 9 C s
248 -12.340799 9 C py 242 11.543058 9 C s
275 -11.081608 10 C s 184 -9.915772 7 C s
131 9.045694 5 C px 219 -7.068663 8 C py
188 6.264814 7 C s 276 -6.210830 10 C px
Vector 134 Occ=0.000000D+00 E= 6.776704D-01
MO Center= 7.2D-01, 8.6D-01, 9.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.045032 9 C s 43 -21.603218 2 C s
188 -21.402000 7 C s 190 18.496809 7 C py
161 -17.213278 6 C py 248 13.907936 9 C py
132 12.850914 5 C py 277 -12.863936 10 C py
74 -12.590514 3 C py 131 -9.579026 5 C px
Vector 135 Occ=0.000000D+00 E= 6.917923D-01
MO Center= 5.8D-01, 1.7D-01, 2.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.676428 5 C s 43 1.607795 2 C s
68 -1.452052 3 C s 71 -1.313993 3 C pz
126 1.185141 5 C s 72 -0.994108 3 C s
39 0.865823 2 C s 161 -0.869158 6 C py
42 0.864010 2 C pz 155 -0.866884 6 C s
Vector 136 Occ=0.000000D+00 E= 7.073137D-01
MO Center= 2.7D-01, 1.8D-01, 2.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.008103 2 C s 74 11.899206 3 C py
271 -8.696381 10 C s 131 8.329564 5 C px
155 8.057131 6 C s 159 -7.892501 6 C s
73 7.261934 3 C px 130 -5.747718 5 C s
132 -5.476013 5 C py 126 -5.435742 5 C s
Vector 137 Occ=0.000000D+00 E= 7.143919D-01
MO Center= 6.3D-01, 1.2D-01, 7.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.791243 9 C s 131 -11.716555 5 C px
126 9.848241 5 C s 39 -9.137080 2 C s
242 -8.152436 9 C s 72 -7.443499 3 C s
43 -7.295781 2 C s 248 6.332528 9 C py
130 -6.068425 5 C s 155 5.925369 6 C s
Vector 138 Occ=0.000000D+00 E= 7.306554D-01
MO Center= -3.0D-01, -2.2D-01, -5.1D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.226358 3 C s 126 -14.026139 5 C s
39 -10.714914 2 C s 271 9.926260 10 C s
188 -7.713918 7 C s 14 7.290691 1 O s
217 6.493275 8 C s 184 5.929017 7 C s
130 5.831556 5 C s 213 -5.540093 8 C s
Vector 139 Occ=0.000000D+00 E= 7.427883D-01
MO Center= 6.1D-01, 1.6D-01, 5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.331575 5 C s 217 -3.241767 8 C s
68 -2.774366 3 C s 271 -1.969599 10 C s
184 -1.821527 7 C s 43 1.758538 2 C s
188 1.766811 7 C s 46 1.748807 2 C pz
190 -1.645468 7 C py 129 1.619888 5 C pz
Vector 140 Occ=0.000000D+00 E= 7.660977D-01
MO Center= 8.9D-02, 5.6D-02, 4.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.262129 9 C s 217 3.162475 8 C s
43 -2.990654 2 C s 188 -3.005111 7 C s
39 2.558076 2 C s 184 1.963660 7 C s
74 -1.879720 3 C py 215 -1.795155 8 C py
155 -1.732612 6 C s 190 1.704849 7 C py
Vector 141 Occ=0.000000D+00 E= 7.707837D-01
MO Center= 1.6D+00, 5.6D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.130286 6 C s 184 -13.931219 7 C s
271 13.900375 10 C s 126 -12.659733 5 C s
213 11.639809 8 C s 242 -11.484863 9 C s
218 -5.485611 8 C px 127 -5.121359 5 C px
214 -4.927923 8 C px 275 -4.901342 10 C s
Vector 142 Occ=0.000000D+00 E= 7.791845D-01
MO Center= 1.3D+00, 1.9D-01, -9.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.316582 9 C s 188 -12.832601 7 C s
39 8.844159 2 C s 215 -8.024733 8 C py
219 7.440239 8 C py 185 7.337872 7 C px
217 7.341136 8 C s 242 -7.354768 9 C s
190 6.894031 7 C py 43 -6.792512 2 C s
Vector 143 Occ=0.000000D+00 E= 7.908029D-01
MO Center= 8.5D-01, 2.1D-01, -3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -14.854880 8 C s 72 14.351489 3 C s
130 11.227112 5 C s 39 -11.157501 2 C s
188 -9.552365 7 C s 276 8.788997 10 C px
161 7.590639 6 C py 246 -7.577112 9 C s
275 6.603593 10 C s 160 6.558096 6 C px
Vector 144 Occ=0.000000D+00 E= 8.003246D-01
MO Center= -4.9D-01, -1.5D-01, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.671113 2 C s 188 -3.862963 7 C s
217 -3.793962 8 C s 74 2.931974 3 C py
219 2.680035 8 C py 185 2.574002 7 C px
39 -2.467021 2 C s 155 2.389054 6 C s
73 2.305215 3 C px 215 -2.313096 8 C py
Vector 145 Occ=0.000000D+00 E= 8.124346D-01
MO Center= -3.5D-01, -2.6D-02, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.378032 2 C s 43 -9.342955 2 C s
217 6.671497 8 C s 271 6.342023 10 C s
74 -6.063741 3 C py 70 5.308662 3 C py
73 -5.003572 3 C px 188 4.945152 7 C s
185 -4.217628 7 C px 272 4.221358 10 C px
Vector 146 Occ=0.000000D+00 E= 8.515385D-01
MO Center= -2.9D-02, -3.3D-01, 5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.842021 5 C py 272 -9.001131 10 C px
43 8.685769 2 C s 130 -8.063907 5 C s
39 8.023173 2 C s 155 -7.424573 6 C s
14 -5.586057 1 O s 242 5.490383 9 C s
156 5.389620 6 C px 188 4.853776 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663655D-01
MO Center= 7.3D-01, -5.6D-02, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.254205 8 C s 126 19.455799 5 C s
39 18.191870 2 C s 68 -15.222140 3 C s
43 -9.887219 2 C s 276 -9.893758 10 C px
73 -9.029721 3 C px 74 -8.146336 3 C py
160 -7.209083 6 C px 248 -6.984968 9 C py
Vector 148 Occ=0.000000D+00 E= 9.232890D-01
MO Center= 6.6D-02, -4.5D-01, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.693103 5 C s 69 -1.468371 3 C px
133 -1.182731 5 C pz 43 1.128484 2 C s
68 -1.077690 3 C s 128 -1.024240 5 C py
155 1.014546 6 C s 274 -0.966922 10 C pz
86 -0.938036 3 C dyz 129 0.877357 5 C pz
Vector 149 Occ=0.000000D+00 E= 9.336496D-01
MO Center= 1.4D+00, 5.0D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.141588 10 C s 155 -9.733871 6 C s
273 7.575777 10 C py 128 7.469695 5 C py
186 -7.404883 7 C py 157 7.157731 6 C py
244 -5.623612 9 C py 242 -5.211712 9 C s
184 4.974058 7 C s 246 -4.960157 9 C s
Vector 150 Occ=0.000000D+00 E= 9.421877D-01
MO Center= -4.3D-01, -2.9D-01, 7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 14.040133 5 C py 155 -12.284759 6 C s
271 12.224595 10 C s 70 -7.562888 3 C py
217 -6.313661 8 C s 246 -5.872464 9 C s
72 5.788217 3 C s 101 5.716914 4 O s
131 5.178283 5 C px 130 4.948571 5 C s
Vector 151 Occ=0.000000D+00 E= 9.428261D-01
MO Center= 8.1D-01, -1.9D-02, -2.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.940267 9 C s 72 -1.686433 3 C s
271 -1.682434 10 C s 131 -1.568495 5 C px
130 -1.460723 5 C s 46 1.393417 2 C pz
128 -1.360581 5 C py 274 -1.323322 10 C pz
39 1.248433 2 C s 217 1.222339 8 C s
Vector 152 Occ=0.000000D+00 E= 9.565210D-01
MO Center= 3.3D-02, 2.9D-02, 3.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.666117 5 C s 246 -11.624413 9 C s
131 10.280263 5 C px 72 9.559839 3 C s
68 -7.911399 3 C s 188 -7.235166 7 C s
127 -6.969169 5 C px 242 -6.222106 9 C s
271 5.291612 10 C s 69 -5.159309 3 C px
Vector 153 Occ=0.000000D+00 E= 9.837929D-01
MO Center= 1.4D-02, -1.9D-01, 7.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.585144 10 C s 213 7.777805 8 C s
188 -6.829044 7 C s 242 -6.603836 9 C s
126 6.322200 5 C s 128 6.117056 5 C py
39 -5.318718 2 C s 214 -5.212283 8 C px
277 -4.921209 10 C py 132 4.429180 5 C py
Vector 154 Occ=0.000000D+00 E= 9.959991D-01
MO Center= -2.4D-01, -5.4D-01, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.030396 9 C s 43 3.892522 2 C s
213 -3.629983 8 C s 217 -3.072581 8 C s
214 2.561460 8 C px 276 2.452934 10 C px
131 2.367042 5 C px 39 2.221230 2 C s
42 2.074861 2 C pz 155 -2.028152 6 C s
Vector 155 Occ=0.000000D+00 E= 1.004283D+00
MO Center= 1.2D-01, -1.2D-01, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.877434 5 C px 39 5.823380 2 C s
68 -5.733852 3 C s 132 5.535636 5 C py
43 5.052700 2 C s 242 4.788452 9 C s
213 -4.184920 8 C s 155 -4.140753 6 C s
188 -4.101669 7 C s 101 3.765513 4 O s
Vector 156 Occ=0.000000D+00 E= 1.008103D+00
MO Center= 9.2D-01, 2.5D-01, -4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.923198 5 C pz 158 -1.315905 6 C pz
216 1.233058 8 C pz 287 0.992276 10 C dxz
245 -0.949566 9 C pz 130 -0.943443 5 C s
200 -0.932944 7 C dxz 188 0.873862 7 C s
39 -0.864479 2 C s 173 0.868250 6 C dyz
Vector 157 Occ=0.000000D+00 E= 1.037356D+00
MO Center= 1.9D-01, 5.0D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.254433 2 C s 43 6.921285 2 C s
128 -6.658814 5 C py 70 5.765503 3 C py
155 5.455646 6 C s 127 5.318186 5 C px
72 5.173811 3 C s 271 -5.122793 10 C s
246 -4.997449 9 C s 217 -4.491074 8 C s
Vector 158 Occ=0.000000D+00 E= 1.039509D+00
MO Center= -4.4D-01, 1.9D-01, 5.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.027376 2 C s 43 8.582242 2 C s
128 -8.150881 5 C py 70 7.081769 3 C py
127 6.602251 5 C px 155 6.461214 6 C s
271 -6.359887 10 C s 72 5.795018 3 C s
246 -5.812227 9 C s 217 -5.343691 8 C s
Vector 159 Occ=0.000000D+00 E= 1.056781D+00
MO Center= 8.6D-01, -4.0D-01, -7.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.305002 5 C s 43 -1.835199 2 C s
274 -1.807881 10 C pz 271 1.769904 10 C s
245 1.669535 9 C pz 126 -1.580830 5 C s
213 1.560616 8 C s 72 1.508514 3 C s
39 -1.455751 2 C s 129 1.454243 5 C pz
Vector 160 Occ=0.000000D+00 E= 1.074045D+00
MO Center= -7.3D-01, -6.0D-01, 1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.673500 5 C s 126 -7.845286 5 C s
72 7.384161 3 C s 43 -7.093841 2 C s
155 7.068775 6 C s 213 5.929248 8 C s
246 -4.873641 9 C s 184 -4.671604 7 C s
242 -4.272497 9 C s 271 4.165133 10 C s
Vector 161 Occ=0.000000D+00 E= 1.075441D+00
MO Center= 7.1D-01, 2.6D-01, -3.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.271697 5 C s 68 -9.566257 3 C s
155 -7.964545 6 C s 43 7.272268 2 C s
39 6.863271 2 C s 213 -5.508772 8 C s
159 -4.680541 6 C s 217 4.283148 8 C s
131 3.350661 5 C px 271 -3.365826 10 C s
Vector 162 Occ=0.000000D+00 E= 1.079838D+00
MO Center= -8.9D-01, -2.7D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.814324 5 C s 72 19.000180 3 C s
242 -13.988050 9 C s 246 -13.695034 9 C s
188 -12.349062 7 C s 184 -10.898136 7 C s
213 9.982946 8 C s 155 9.008544 6 C s
271 8.591334 10 C s 161 8.395497 6 C py
Vector 163 Occ=0.000000D+00 E= 1.099599D+00
MO Center= 1.1D+00, -5.7D-02, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.657112 10 C s 155 -9.301586 6 C s
128 7.849249 5 C py 242 -6.608390 9 C s
72 -6.500104 3 C s 217 4.965725 8 C s
130 -4.738768 5 C s 184 4.540241 7 C s
70 -4.212949 3 C py 157 4.086939 6 C py
Vector 164 Occ=0.000000D+00 E= 1.103646D+00
MO Center= -5.0D-01, -2.0D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.363585 2 C s 127 11.263794 5 C px
68 10.682439 3 C s 126 -8.920035 5 C s
69 8.222233 3 C px 131 8.185520 5 C px
39 7.999609 2 C s 14 -5.967287 1 O s
271 -5.080983 10 C s 155 -4.495047 6 C s
Vector 165 Occ=0.000000D+00 E= 1.107934D+00
MO Center= 2.5D-01, 7.1D-02, -4.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.784450 2 C s 127 5.796123 5 C px
271 -5.573080 10 C s 131 4.812263 5 C px
68 4.504017 3 C s 39 4.146683 2 C s
246 -3.484351 9 C s 242 3.428729 9 C s
69 3.260182 3 C px 213 -3.201715 8 C s
Vector 166 Occ=0.000000D+00 E= 1.120908D+00
MO Center= -7.1D-01, 4.2D-01, 6.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.993127 10 C s 127 -18.093066 5 C px
155 16.861619 6 C s 68 -15.337653 3 C s
213 14.380014 8 C s 242 -14.304399 9 C s
43 -13.515133 2 C s 184 -11.578101 7 C s
74 -10.835245 3 C py 246 10.876051 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126808D+00
MO Center= -9.4D-01, 3.8D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.167996 6 C s 242 -6.832332 9 C s
184 -6.491072 7 C s 213 6.477733 8 C s
271 6.449302 10 C s 43 -5.641973 2 C s
127 -5.247086 5 C px 68 -4.609937 3 C s
126 -4.424761 5 C s 74 -4.357362 3 C py
Vector 168 Occ=0.000000D+00 E= 1.135444D+00
MO Center= 2.7D-01, 3.4D-02, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.658304 9 C s 126 23.362212 5 C s
155 -23.397463 6 C s 184 23.238801 7 C s
213 -21.315500 8 C s 271 -14.992811 10 C s
186 -10.509587 7 C py 214 10.347743 8 C px
217 -10.023892 8 C s 243 -8.033284 9 C px
Vector 169 Occ=0.000000D+00 E= 1.152316D+00
MO Center= -1.1D+00, -2.7D-01, 2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.547500 6 C s 184 -10.206991 7 C s
242 -9.909685 9 C s 213 9.047262 8 C s
126 -8.864673 5 C s 43 8.705186 2 C s
271 7.100480 10 C s 130 -5.829001 5 C s
214 -4.468770 8 C px 186 4.399353 7 C py
Vector 170 Occ=0.000000D+00 E= 1.153748D+00
MO Center= -1.2D+00, -6.6D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.832518 2 C s 184 -16.940620 7 C s
213 16.032649 8 C s 155 15.010194 6 C s
271 13.954226 10 C s 242 -13.473857 9 C s
130 -13.060393 5 C s 126 -8.871936 5 C s
127 -8.439374 5 C px 188 7.519031 7 C s
Vector 171 Occ=0.000000D+00 E= 1.162676D+00
MO Center= -1.6D-01, 8.4D-02, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.181267 10 C s 126 -14.626780 5 C s
184 -13.643378 7 C s 68 11.715325 3 C s
155 10.900771 6 C s 242 -10.620484 9 C s
213 9.201667 8 C s 273 8.190544 10 C py
217 -8.025118 8 C s 188 7.377956 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175457D+00
MO Center= 9.2D-01, -3.4D-01, -4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.295973 8 C s 43 -10.759618 2 C s
276 -8.243228 10 C px 74 -7.721105 3 C py
275 -7.255876 10 C s 73 -7.133482 3 C px
72 -6.533179 3 C s 184 -6.448948 7 C s
155 -6.074476 6 C s 271 5.453662 10 C s
Vector 173 Occ=0.000000D+00 E= 1.179624D+00
MO Center= -7.7D-01, -7.1D-01, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.217846 5 C s 271 -18.331070 10 C s
184 16.078925 7 C s 155 -14.614698 6 C s
213 -13.813489 8 C s 39 -12.618033 2 C s
127 10.733619 5 C px 242 10.173256 9 C s
273 -8.960627 10 C py 186 -6.197889 7 C py
Vector 174 Occ=0.000000D+00 E= 1.202843D+00
MO Center= 2.5D-01, 4.2D-01, 4.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.576700 7 C s 271 -16.689082 10 C s
127 12.847284 5 C px 68 12.597943 3 C s
130 12.458647 5 C s 242 12.430010 9 C s
155 -11.286268 6 C s 188 -10.490524 7 C s
156 -9.372745 6 C px 72 8.180405 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219762D+00
MO Center= -1.4D+00, -8.8D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.165873 8 C s 46 2.926378 2 C pz
126 2.402160 5 C s 57 2.318231 2 C dyz
184 -2.249204 7 C s 304 2.109559 12 H s
188 1.874114 7 C s 314 -1.872769 13 H s
213 -1.778373 8 C s 275 -1.631472 10 C s
Vector 176 Occ=0.000000D+00 E= 1.221824D+00
MO Center= -1.4D-01, 3.7D-01, 7.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.992200 6 C s 246 10.920649 9 C s
130 -9.184736 5 C s 217 -8.388081 8 C s
68 -7.796758 3 C s 128 -7.233130 5 C py
184 7.133098 7 C s 219 6.961738 8 C py
39 6.645267 2 C s 126 6.330700 5 C s
Vector 177 Occ=0.000000D+00 E= 1.225122D+00
MO Center= 4.6D-01, -7.8D-02, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.400125 8 C s 126 -18.886146 5 C s
242 -10.601575 9 C s 43 10.280634 2 C s
184 -7.899830 7 C s 244 -7.672734 9 C py
214 -6.990549 8 C px 186 5.721189 7 C py
271 5.595872 10 C s 155 5.211749 6 C s
Vector 178 Occ=0.000000D+00 E= 1.246949D+00
MO Center= -3.7D-01, -5.5D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.513630 2 C s 130 -2.597412 5 C s
242 -2.549016 9 C s 155 1.826710 6 C s
39 1.794717 2 C s 213 1.675868 8 C s
72 -1.623669 3 C s 184 -1.576302 7 C s
42 1.487933 2 C pz 55 1.495080 2 C dxz
Vector 179 Occ=0.000000D+00 E= 1.255221D+00
MO Center= 6.8D-02, -3.2D-02, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.632512 2 C s 246 8.594341 9 C s
68 8.191329 3 C s 217 7.153941 8 C s
72 -6.922806 3 C s 159 -6.846182 6 C s
189 -6.777462 7 C px 242 -6.153240 9 C s
219 6.079581 8 C py 74 5.548458 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258469D+00
MO Center= -2.1D-01, -4.8D-02, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.617775 8 C s 184 -8.097188 7 C s
39 7.904230 2 C s 43 7.470141 2 C s
68 7.297058 3 C s 275 -6.550828 10 C s
131 6.003446 5 C px 242 -5.408878 9 C s
159 -5.346353 6 C s 156 4.729478 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286299D+00
MO Center= 7.1D-01, 1.9D-01, -1.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.848896 2 C s 126 10.844120 5 C s
217 -8.777666 8 C s 271 -8.477370 10 C s
68 -7.526821 3 C s 74 6.931475 3 C py
246 -6.709846 9 C s 242 6.504138 9 C s
73 5.977799 3 C px 244 5.854250 9 C py
Vector 182 Occ=0.000000D+00 E= 1.290538D+00
MO Center= 6.4D-01, 7.7D-02, -5.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -4.214961 8 C s 126 4.095255 5 C s
271 -2.664266 10 C s 242 1.956101 9 C s
43 1.905283 2 C s 130 -1.740217 5 C s
74 1.628167 3 C py 46 1.598327 2 C pz
275 1.558460 10 C s 69 -1.518730 3 C px
Vector 183 Occ=0.000000D+00 E= 1.300349D+00
MO Center= 3.0D-01, 3.4D-01, 1.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.351823 5 C s 271 -17.595829 10 C s
68 14.306591 3 C s 217 -11.932265 8 C s
155 -9.774732 6 C s 159 9.171590 6 C s
242 6.825947 9 C s 275 6.758917 10 C s
127 6.504371 5 C px 273 -6.376854 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316084D+00
MO Center= 1.0D+00, 4.7D-02, -5.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.576922 2 C s 97 -6.503892 4 O s
43 6.314642 2 C s 70 4.874746 3 C py
242 -4.650856 9 C s 217 4.258951 8 C s
128 -3.817246 5 C py 69 -3.434882 3 C px
159 -3.332245 6 C s 68 -3.263520 3 C s
Vector 185 Occ=0.000000D+00 E= 1.333542D+00
MO Center= 2.0D-01, 2.2D-01, 2.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.286941 2 C pz 130 -1.643867 5 C s
271 1.556287 10 C s 55 1.522613 2 C dxz
231 -1.497886 8 C dyz 43 1.459929 2 C s
86 1.311521 3 C dyz 173 1.282226 6 C dyz
71 -1.244311 3 C pz 200 1.225915 7 C dxz
Vector 186 Occ=0.000000D+00 E= 1.336535D+00
MO Center= 1.7D+00, 8.2D-02, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.164665 5 C s 242 11.930453 9 C s
246 -9.989683 9 C s 72 8.808320 3 C s
131 8.598549 5 C px 271 -7.618297 10 C s
189 4.566791 7 C px 277 -4.291782 10 C py
155 -3.686994 6 C s 185 -3.593249 7 C px
Vector 187 Occ=0.000000D+00 E= 1.339497D+00
MO Center= 9.4D-01, 5.2D-01, -4.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.233801 9 C s 188 -9.677409 7 C s
242 -9.439292 9 C s 215 -9.224153 8 C py
271 -8.891515 10 C s 43 -7.125082 2 C s
244 -6.885929 9 C py 217 6.810955 8 C s
68 6.046151 3 C s 73 -5.630549 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347041D+00
MO Center= 7.6D-01, 7.9D-02, -3.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.216202 2 C s 155 -11.496974 6 C s
242 -10.800854 9 C s 217 -10.701436 8 C s
271 9.612637 10 C s 213 8.846925 8 C s
131 8.647284 5 C px 72 8.238250 3 C s
276 7.996692 10 C px 246 -7.078463 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362292D+00
MO Center= 9.3D-01, 4.0D-01, -3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.232021 6 C s 184 -13.056134 7 C s
242 10.908078 9 C s 43 10.615252 2 C s
185 10.019251 7 C px 272 -8.863939 10 C px
156 8.406780 6 C px 243 -8.225586 9 C px
215 -7.331526 8 C py 126 -7.078004 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373879D+00
MO Center= 1.2D+00, 3.7D-01, -7.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.375777 5 C s 289 -2.076337 10 C dyz
202 1.861313 7 C dyz 242 -1.748382 9 C s
42 1.351812 2 C pz 171 1.335928 6 C dxz
200 1.251722 7 C dxz 213 1.224403 8 C s
217 -1.136674 8 C s 258 -1.138252 9 C dxz
Vector 191 Occ=0.000000D+00 E= 1.382380D+00
MO Center= 1.1D+00, 2.3D-01, -6.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.976351 7 C s 242 5.610197 9 C s
217 5.559077 8 C s 126 -5.276710 5 C s
213 -4.546852 8 C s 214 3.246460 8 C px
275 -2.741287 10 C s 159 -2.311360 6 C s
246 -2.289559 9 C s 218 2.271288 8 C px
Vector 192 Occ=0.000000D+00 E= 1.385024D+00
MO Center= 8.9D-01, 2.0D-01, -6.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.913956 7 C s 217 6.754322 8 C s
242 6.730191 9 C s 213 -5.190536 8 C s
126 -4.776714 5 C s 271 -4.037372 10 C s
214 3.864196 8 C px 246 -3.682043 9 C s
275 -3.546329 10 C s 130 3.217411 5 C s
Vector 193 Occ=0.000000D+00 E= 1.399775D+00
MO Center= 4.4D-01, 4.5D-01, 2.9D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.843851 5 C s 155 -9.056352 6 C s
213 -8.628712 8 C s 188 -7.334148 7 C s
68 -7.260182 3 C s 271 7.146856 10 C s
157 6.308093 6 C py 186 -4.715591 7 C py
247 4.070689 9 C px 219 3.758339 8 C py
Vector 194 Occ=0.000000D+00 E= 1.407808D+00
MO Center= 3.7D-01, 1.1D-01, 1.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.963506 7 C s 246 8.190442 9 C s
155 -7.984965 6 C s 97 -7.094729 4 O s
69 -6.829002 3 C px 68 6.684805 3 C s
242 6.272734 9 C s 213 -6.108115 8 C s
219 5.745778 8 C py 189 -5.076812 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417146D+00
MO Center= 1.5D+00, 3.6D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.994937 8 C s 184 -16.550912 7 C s
271 15.344868 10 C s 242 -14.792297 9 C s
246 7.323582 9 C s 161 -6.323893 6 C py
128 6.203076 5 C py 72 -5.956567 3 C s
214 -5.948206 8 C px 244 -5.804878 9 C py
Vector 196 Occ=0.000000D+00 E= 1.427155D+00
MO Center= -2.2D-01, -3.9D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.391709 6 C s 43 11.197571 2 C s
242 -9.082530 9 C s 213 8.504898 8 C s
130 -8.207865 5 C s 185 6.473194 7 C px
70 6.406015 3 C py 184 -6.009007 7 C s
68 -5.922490 3 C s 215 -5.764586 8 C py
Vector 197 Occ=0.000000D+00 E= 1.435488D+00
MO Center= -9.1D-01, -8.9D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.554023 5 C py 155 -12.722027 6 C s
157 8.061411 6 C py 184 6.811565 7 C s
43 -6.353218 2 C s 272 -6.318681 10 C px
213 -5.584079 8 C s 70 -5.384278 3 C py
97 5.306121 4 O s 126 4.491758 5 C s
Vector 198 Occ=0.000000D+00 E= 1.440584D+00
MO Center= -4.3D-01, -5.6D-01, 7.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 14.414559 5 C py 157 10.087240 6 C py
272 -9.829081 10 C px 155 -8.520034 6 C s
185 7.476715 7 C px 215 -7.389020 8 C py
184 7.292357 7 C s 243 -6.719513 9 C px
156 5.725140 6 C px 126 5.593517 5 C s
Vector 199 Occ=0.000000D+00 E= 1.486775D+00
MO Center= 6.3D-01, -1.6D-01, -1.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.467392 5 C s 271 -17.183146 10 C s
155 -14.253049 6 C s 68 -11.741837 3 C s
184 10.519041 7 C s 242 10.534866 9 C s
217 -8.294354 8 C s 273 -7.026860 10 C py
130 -6.114971 5 C s 275 5.770515 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494367D+00
MO Center= -2.2D-01, -2.7D-01, 7.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.725236 10 C s 130 13.008459 5 C s
126 -12.852565 5 C s 188 -11.893052 7 C s
242 -11.117281 9 C s 155 11.015211 6 C s
213 10.743011 8 C s 217 9.934667 8 C s
68 8.532559 3 C s 131 7.914640 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511184D+00
MO Center= -1.2D+00, -1.1D+00, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.782790 5 C s 39 15.143955 2 C s
43 14.809909 2 C s 271 -11.115831 10 C s
155 -10.202942 6 C s 184 9.685930 7 C s
217 9.112511 8 C s 242 8.023848 9 C s
68 -7.599048 3 C s 131 6.228171 5 C px
Vector 202 Occ=0.000000D+00 E= 1.530368D+00
MO Center= 4.7D-02, 3.9D-01, 5.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.240452 7 C s 155 11.188952 6 C s
184 -11.224163 7 C s 246 -8.322234 9 C s
213 8.148165 8 C s 190 -6.551972 7 C py
248 -6.545614 9 C py 277 5.925462 10 C py
132 -5.434492 5 C py 159 5.437538 6 C s
Vector 203 Occ=0.000000D+00 E= 1.536966D+00
MO Center= 1.9D+00, 3.9D-01, -1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.509662 8 C s 130 25.472147 5 C s
275 -16.317147 10 C s 159 -14.968557 6 C s
188 -13.008724 7 C s 131 12.785907 5 C px
246 -12.444571 9 C s 218 -12.281791 8 C px
213 -11.119777 8 C s 248 -9.550291 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544576D+00
MO Center= -7.9D-02, -7.0D-01, 6.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.178589 9 C s 271 -13.721616 10 C s
213 -12.227925 8 C s 155 -12.140406 6 C s
126 10.583895 5 C s 184 8.878362 7 C s
128 7.304983 5 C py 39 6.935823 2 C s
97 5.667463 4 O s 70 -5.164077 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567883D+00
MO Center= 1.2D+00, 5.4D-01, -6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.750442 2 C s 246 -2.365707 9 C s
202 2.203592 7 C dyz 229 -2.148936 8 C dxz
289 2.119763 10 C dyz 131 2.048545 5 C px
260 -1.995724 9 C dyz 142 -1.935399 5 C dxz
171 1.773252 6 C dxz 271 -1.563826 10 C s
Vector 206 Occ=0.000000D+00 E= 1.573924D+00
MO Center= 6.7D-01, 4.1D-01, -2.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.863497 6 C s 43 15.335558 2 C s
246 -13.006822 9 C s 184 -11.641008 7 C s
188 10.496613 7 C s 190 -10.038581 7 C py
74 9.708238 3 C py 271 -8.711751 10 C s
217 -8.435882 8 C s 161 8.246789 6 C py
Vector 207 Occ=0.000000D+00 E= 1.598876D+00
MO Center= -3.6D-01, -3.7D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.024252 2 C s 271 11.205028 10 C s
128 9.512320 5 C py 126 -8.906269 5 C s
131 7.780879 5 C px 73 5.957107 3 C px
159 -5.808106 6 C s 272 -5.264299 10 C px
74 4.619710 3 C py 188 -4.605516 7 C s
Vector 208 Occ=0.000000D+00 E= 1.605970D+00
MO Center= 5.7D-01, 1.2D-01, -3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.527927 2 C s 271 6.237226 10 C s
126 -5.607391 5 C s 128 5.389934 5 C py
131 4.677600 5 C px 73 3.774092 3 C px
159 -3.349279 6 C s 272 -3.105437 10 C px
74 2.979921 3 C py 144 -2.779530 5 C dyz
Vector 209 Occ=0.000000D+00 E= 1.643498D+00
MO Center= -1.6D+00, -8.5D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.636371 2 C s 68 -12.724076 3 C s
126 12.577939 5 C s 217 10.934614 8 C s
35 -8.139435 2 C s 130 7.467822 5 C s
43 -6.408445 2 C s 155 -6.228606 6 C s
58 -5.937692 2 C dzz 97 -5.960049 4 O s
Vector 210 Occ=0.000000D+00 E= 1.694552D+00
MO Center= 9.5D-03, -1.5D-02, 5.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.198879 5 C s 39 -6.870003 2 C s
155 -4.945602 6 C s 69 -4.761238 3 C px
188 4.782076 7 C s 43 -4.126130 2 C s
277 4.122258 10 C py 218 4.076475 8 C px
130 -3.708603 5 C s 159 3.711519 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702058D+00
MO Center= 3.7D-01, 1.9D-01, 1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.786636 5 C s 43 -11.874523 2 C s
130 8.414672 5 C s 68 -7.678310 3 C s
271 -6.934694 10 C s 69 -6.812832 3 C px
155 -6.511331 6 C s 184 6.484344 7 C s
213 -6.135884 8 C s 242 5.983974 9 C s
Vector 212 Occ=0.000000D+00 E= 1.741466D+00
MO Center= 1.3D+00, 4.1D-01, -8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.986757 7 C s 246 -3.831315 9 C s
219 -3.620214 8 C py 39 -3.403017 2 C s
247 -3.122413 9 C px 43 -2.896746 2 C s
189 2.840164 7 C px 352 2.845993 17 H s
242 -2.819384 9 C s 362 2.824653 18 H s
Vector 213 Occ=0.000000D+00 E= 1.785939D+00
MO Center= 1.3D-01, -4.9D-01, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.234888 2 C s 271 -10.581005 10 C s
127 6.310983 5 C px 126 5.920781 5 C s
242 5.791380 9 C s 128 -5.253384 5 C py
70 4.885983 3 C py 273 -4.797022 10 C py
68 -3.437016 3 C s 35 -3.246040 2 C s
Vector 214 Occ=0.000000D+00 E= 1.802087D+00
MO Center= -1.9D+00, -1.3D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.150397 5 C s 142 -1.750233 5 C dxz
86 -1.367663 3 C dyz 68 -1.288331 3 C s
84 -1.278686 3 C dxz 113 1.199676 4 O dxz
289 1.130120 10 C dyz 69 -1.096694 3 C px
57 -1.073741 2 C dyz 28 -0.952809 1 O dyz
Vector 215 Occ=0.000000D+00 E= 1.876301D+00
MO Center= 1.5D+00, 7.6D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.239084 2 C s 43 4.664957 2 C s
246 -4.481818 9 C s 185 3.952966 7 C px
215 -3.798788 8 C py 199 3.555187 7 C dxy
128 3.455862 5 C py 228 -3.237079 8 C dxy
141 -3.206200 5 C dxy 272 -3.194422 10 C px
Vector 216 Occ=0.000000D+00 E= 1.896567D+00
MO Center= -2.2D+00, -8.6D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.524792 2 C dyz 84 1.862650 3 C dxz
39 -1.574691 2 C s 69 -1.546942 3 C px
302 -1.529129 12 H s 28 -1.393160 1 O dyz
312 1.391227 13 H s 142 1.360201 5 C dxz
127 -1.240335 5 C px 126 1.152387 5 C s
Vector 217 Occ=0.000000D+00 E= 1.924318D+00
MO Center= -6.6D-01, 1.9D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.735588 2 C s 155 -8.223921 6 C s
184 7.100670 7 C s 170 -5.492662 6 C dxy
127 4.801149 5 C px 213 -4.668441 8 C s
35 -3.810469 2 C s 199 -3.828273 7 C dxy
156 -3.790296 6 C px 69 3.722912 3 C px
Vector 218 Occ=0.000000D+00 E= 1.964803D+00
MO Center= -2.2D+00, -7.1D-01, 2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.740821 2 C dxz 86 -1.273599 3 C dyz
26 1.154085 1 O dxz 28 1.061484 1 O dyz
144 1.040095 5 C dyz 13 0.964300 1 O pz
115 -0.927296 4 O dyz 43 -0.913254 2 C s
113 0.898188 4 O dxz 57 -0.891623 2 C dyz
Vector 219 Occ=0.000000D+00 E= 1.982800D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.451608 8 C s 213 6.074787 8 C s
242 -4.258382 9 C s 228 -3.989512 8 C dxy
257 -3.996946 9 C dxy 275 -3.090507 10 C s
244 -3.046036 9 C py 72 -2.774463 3 C s
155 -2.705057 6 C s 230 2.660295 8 C dyy
Vector 220 Occ=0.000000D+00 E= 1.999728D+00
MO Center= 1.9D+00, 7.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.160004 7 C s 39 -4.504722 2 C s
43 -4.184362 2 C s 198 3.545458 7 C dxx
213 -3.540012 8 C s 286 -3.396392 10 C dxy
217 -3.228614 8 C s 155 -3.203642 6 C s
159 3.036199 6 C s 230 -2.911885 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.037058D+00
MO Center= 9.5D-01, 1.3D-01, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.179086 9 C s 184 8.153004 7 C s
213 -7.777391 8 C s 271 -7.351855 10 C s
155 -6.979231 6 C s 126 5.548084 5 C s
257 5.418774 9 C dxy 286 4.837400 10 C dxy
127 4.395033 5 C px 214 4.091026 8 C px
Vector 222 Occ=0.000000D+00 E= 2.096511D+00
MO Center= 3.2D-01, 1.5D-01, 1.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.462766 9 C s 213 -6.881122 8 C s
267 -6.820861 10 C s 39 -6.608203 2 C s
184 6.555530 7 C s 68 6.411863 3 C s
140 6.361995 5 C dxx 169 -6.035136 6 C dxx
151 -6.004308 6 C s 217 -5.701866 8 C s
Vector 223 Occ=0.000000D+00 E= 2.142886D+00
MO Center= -1.2D+00, -3.7D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.236263 5 C dxy 43 -4.489642 2 C s
83 4.031636 3 C dxy 69 -3.222421 3 C px
170 3.121912 6 C dxy 362 3.089137 18 H s
292 -2.777966 11 H s 288 -2.658320 10 C dyy
246 2.283093 9 C s 151 -2.251089 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155735D+00
MO Center= -2.1D+00, -8.1D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.801959 2 C dxz 302 1.730879 12 H s
26 1.630784 1 O dxz 84 -1.604181 3 C dxz
86 1.441959 3 C dyz 141 1.347068 5 C dxy
43 -1.305689 2 C s 312 -1.288770 13 H s
246 1.237413 9 C s 83 1.065332 3 C dxy
Vector 225 Occ=0.000000D+00 E= 2.211589D+00
MO Center= 3.1D-02, -1.7D-01, 4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.856708 6 C dxy 155 7.356903 6 C s
126 -6.848865 5 C s 184 -5.983532 7 C s
143 -5.632121 5 C dyy 322 5.612470 14 H s
43 -5.077599 2 C s 285 5.087563 10 C dxx
271 5.013646 10 C s 10 -4.601866 1 O s
Vector 226 Occ=0.000000D+00 E= 2.234434D+00
MO Center= -1.8D+00, -9.4D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.746646 2 C s 130 -7.470476 5 C s
10 -5.607833 1 O s 217 -5.588687 8 C s
74 5.413024 3 C py 288 4.659710 10 C dyy
362 -4.680865 18 H s 271 -4.384293 10 C s
140 -4.063239 5 C dxx 170 -4.080139 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288525D+00
MO Center= 7.9D-01, 5.3D-01, -3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.590919 7 C dyy 332 -11.217317 15 H s
184 -9.115640 7 C s 227 -8.574113 8 C dxx
180 8.299416 7 C s 342 7.940085 16 H s
322 7.530288 14 H s 170 6.979334 6 C dxy
213 6.475409 8 C s 209 -5.864473 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306022D+00
MO Center= 9.9D-01, -1.6D-01, -5.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.443470 9 C dxy 352 13.542145 17 H s
213 -12.594621 8 C s 242 12.637019 9 C s
227 12.296298 8 C dxx 342 -12.250255 16 H s
362 -9.104160 18 H s 288 8.665287 10 C dyy
238 -8.510702 9 C s 271 -8.295178 10 C s
Vector 229 Occ=0.000000D+00 E= 2.368943D+00
MO Center= -1.8D+00, -8.7D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.172635 8 C s 217 -7.195763 8 C s
170 6.743232 6 C dxy 39 -6.437307 2 C s
257 -6.448646 9 C dxy 332 -6.415081 15 H s
201 6.291657 7 C dyy 126 -6.183245 5 C s
184 -6.104572 7 C s 342 6.067376 16 H s
Vector 230 Occ=0.000000D+00 E= 2.431589D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.807640 1 O s 39 -7.218520 2 C s
271 6.336125 10 C s 292 -6.364862 11 H s
257 -5.634476 9 C dxy 352 -4.835918 17 H s
288 -4.632053 10 C dyy 362 4.456869 18 H s
70 -4.382981 3 C py 83 -4.249242 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.601522D+00
MO Center= -1.8D+00, 4.3D-01, 2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.330753 4 O s 70 -6.319366 3 C py
271 5.312473 10 C s 128 4.891362 5 C py
69 4.525994 3 C px 101 4.467085 4 O s
98 4.297259 4 O px 68 -4.043467 3 C s
99 -3.192086 4 O py 64 -2.898481 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611601D+00
MO Center= 3.9D-01, -6.6D-02, 3.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.032987 4 O s 302 -1.577907 12 H s
312 1.393901 13 H s 70 -1.239666 3 C py
271 1.060597 10 C s 42 -1.020249 2 C pz
101 0.921062 4 O s 68 -0.877736 3 C s
128 0.777674 5 C py 69 0.724791 3 C px
Vector 233 Occ=0.000000D+00 E= 2.630899D+00
MO Center= -1.3D+00, 3.6D-01, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.250221 2 C s 74 8.367114 3 C py
97 -6.065907 4 O s 141 -5.982242 5 C dxy
170 -5.815051 6 C dxy 73 5.444128 3 C px
130 -4.944730 5 C s 322 -4.647892 14 H s
82 4.369003 3 C dxx 332 4.376875 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656717D+00
MO Center= 4.2D-01, -3.6D-01, -1.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.912344 12 H s 312 -1.701405 13 H s
46 -1.380364 2 C pz 42 1.214856 2 C pz
304 -1.080674 12 H s 314 1.041452 13 H s
301 -0.721945 12 H s 311 0.673192 13 H s
183 -0.645961 7 C pz 38 0.606273 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.771961D+00
MO Center= -1.4D+00, -7.1D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.319860 8 C s 246 -6.173793 9 C s
72 6.028716 3 C s 276 4.615707 10 C px
130 3.783438 5 C s 160 3.483801 6 C px
131 3.356180 5 C px 188 -3.273858 7 C s
161 3.199710 6 C py 73 3.145536 3 C px
Vector 236 Occ=0.000000D+00 E= 2.782886D+00
MO Center= 2.1D+00, 6.6D-01, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.178018 7 C pz 241 -1.175029 9 C pz
179 -0.871013 7 C pz 237 0.872725 9 C pz
217 0.780396 8 C s 246 0.756376 9 C s
72 -0.723154 3 C s 231 -0.717813 8 C dyz
276 -0.572123 10 C px 131 -0.456624 5 C px
Vector 237 Occ=0.000000D+00 E= 2.790366D+00
MO Center= 2.1D+00, 6.1D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.376195 8 C pz 208 -1.006028 8 C pz
270 -0.758099 10 C pz 154 -0.707797 6 C pz
46 -0.566230 2 C pz 304 -0.568782 12 H s
266 0.557676 10 C pz 200 -0.544341 7 C dxz
150 0.521393 6 C pz 314 0.511397 13 H s
Vector 238 Occ=0.000000D+00 E= 2.815953D+00
MO Center= 1.2D+00, 3.2D-01, -7.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.099613 2 C s 68 4.667614 3 C s
127 4.314740 5 C px 126 -4.139859 5 C s
352 -3.650771 17 H s 131 3.067117 5 C px
332 -3.073218 15 H s 69 2.805120 3 C px
246 -2.587060 9 C s 217 -2.065452 8 C s
Vector 239 Occ=0.000000D+00 E= 2.828234D+00
MO Center= -1.4D-02, -3.3D-01, 6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.874566 3 C s 126 -1.743527 5 C s
127 1.690277 5 C px 43 1.417244 2 C s
39 1.338508 2 C s 69 1.216601 3 C px
352 -1.049348 17 H s 332 -1.027434 15 H s
67 -0.952219 3 C pz 312 -0.835714 13 H s
Vector 240 Occ=0.000000D+00 E= 2.856020D+00
MO Center= 4.0D-01, 3.2D-01, 2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.082488 6 C pz 312 0.915071 13 H s
270 -0.849789 10 C pz 84 -0.836616 3 C dxz
144 -0.820664 5 C dyz 150 -0.768521 6 C pz
302 -0.737311 12 H s 133 0.698960 5 C pz
75 -0.671471 3 C pz 46 0.659729 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895523D+00
MO Center= 1.1D+00, 3.5D-01, -8.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.186838 7 C s 43 3.789757 2 C s
362 -3.555009 18 H s 322 3.083456 14 H s
332 3.028106 15 H s 246 -2.662398 9 C s
352 -2.577553 17 H s 273 -2.201930 10 C py
130 -2.042877 5 C s 219 -1.820022 8 C py
Vector 242 Occ=0.000000D+00 E= 2.902041D+00
MO Center= 2.0D-01, 2.5D-01, 3.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202153 3 C pz 125 -0.974818 5 C pz
63 -0.810161 3 C pz 71 -0.681290 3 C pz
121 0.679835 5 C pz 217 -0.624087 8 C s
42 0.590384 2 C pz 312 -0.573818 13 H s
129 0.561851 5 C pz 302 0.548542 12 H s
Vector 243 Occ=0.000000D+00 E= 2.987344D+00
MO Center= 1.2D+00, 4.0D-01, -8.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.411055 2 C s 342 4.545591 16 H s
271 -4.294717 10 C s 213 3.891508 8 C s
214 -3.841070 8 C px 126 3.617793 5 C s
127 3.580492 5 C px 273 -3.426661 10 C py
155 -3.234730 6 C s 217 3.223105 8 C s
Vector 244 Occ=0.000000D+00 E= 3.011192D+00
MO Center= 6.6D-01, 6.3D-02, -2.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.294061 10 C s 43 -4.426084 2 C s
242 -4.289024 9 C s 97 3.486017 4 O s
68 -2.523027 3 C s 352 -2.496810 17 H s
288 -2.429229 10 C dyy 362 2.312902 18 H s
126 -2.149387 5 C s 213 2.093120 8 C s
Vector 245 Occ=0.000000D+00 E= 3.054698D+00
MO Center= 1.0D+00, 3.7D-01, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.214794 2 C pz 312 -1.166527 13 H s
302 0.819596 12 H s 71 -0.794426 3 C pz
67 0.688960 3 C pz 254 0.594832 9 C dyz
165 0.586735 6 C dxz 155 -0.574271 6 C s
223 -0.564485 8 C dxz 171 -0.558033 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.056934D+00
MO Center= 1.1D+00, 2.6D-01, -4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.735492 10 C dxz 252 0.684354 9 C dxz
225 -0.649004 8 C dyz 194 -0.643182 7 C dxz
72 -0.592152 3 C s 138 -0.548591 5 C dyz
246 0.547874 9 C s 39 -0.534145 2 C s
144 0.532841 5 C dyz 167 0.530113 6 C dyz
Vector 247 Occ=0.000000D+00 E= 3.064058D+00
MO Center= 1.1D+00, 4.1D-01, -6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.334083 6 C s 184 -5.771106 7 C s
242 4.781559 9 C s 322 4.488262 14 H s
332 -3.864738 15 H s 186 3.844038 7 C py
352 3.526123 17 H s 157 -3.356383 6 C py
97 3.255583 4 O s 156 3.205641 6 C px
Vector 248 Occ=0.000000D+00 E= 3.067926D+00
MO Center= 1.2D-01, -6.2D-02, 3.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -2.652630 18 H s 68 2.450961 3 C s
126 2.347165 5 C s 288 2.267791 10 C dyy
267 2.130557 10 C s 127 2.025340 5 C px
271 -2.016992 10 C s 155 -1.952249 6 C s
140 -1.861529 5 C dxx 73 -1.850341 3 C px
Vector 249 Occ=0.000000D+00 E= 3.107527D+00
MO Center= -3.6D-01, -4.6D-02, 8.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.544185 2 C s 97 4.366935 4 O s
213 3.555250 8 C s 39 3.394122 2 C s
342 3.076211 16 H s 74 2.927065 3 C py
352 -2.879833 17 H s 101 -2.763299 4 O s
214 -2.645374 8 C px 159 -2.537897 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130669D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.921504 5 C pz 212 -0.885602 8 C pz
270 -0.848410 10 C pz 241 0.830009 9 C pz
183 0.818377 7 C pz 202 -0.819063 7 C dyz
154 -0.782318 6 C pz 289 -0.758160 10 C dyz
229 0.700389 8 C dxz 260 0.674608 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.168777D+00
MO Center= 6.7D-01, 1.1D-01, 4.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.436681 10 C s 184 -3.991677 7 C s
127 -3.677995 5 C px 43 3.391133 2 C s
242 -3.232361 9 C s 69 -3.146217 3 C px
10 2.625320 1 O s 39 -2.499129 2 C s
130 -2.270485 5 C s 14 -2.100762 1 O s
Vector 252 Occ=0.000000D+00 E= 3.186640D+00
MO Center= -1.1D+00, -1.4D+00, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.744541 2 C dyz 312 1.665486 13 H s
302 -1.632838 12 H s 43 1.384220 2 C s
217 -1.200842 8 C s 42 -1.176774 2 C pz
51 -1.102714 2 C dyz 184 1.019337 7 C s
271 -1.022841 10 C s 127 0.907555 5 C px
Vector 253 Occ=0.000000D+00 E= 3.205981D+00
MO Center= -4.3D-01, -2.5D-01, 7.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.331135 2 C s 10 5.964801 1 O s
39 -4.183701 2 C s 14 -4.018156 1 O s
217 -3.640894 8 C s 155 -3.049802 6 C s
130 -2.199105 5 C s 213 -2.156044 8 C s
302 2.031145 12 H s 275 1.995588 10 C s
Vector 254 Occ=0.000000D+00 E= 3.231270D+00
MO Center= -1.6D+00, 2.1D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.556803 4 O s 10 -3.390783 1 O s
213 -3.114702 8 C s 101 -2.663081 4 O s
116 -2.499474 4 O dzz 114 -2.370341 4 O dyy
72 2.334035 3 C s 111 -2.335796 4 O dxx
155 -2.327391 6 C s 69 2.166101 3 C px
Vector 255 Occ=0.000000D+00 E= 3.272120D+00
MO Center= 1.0D+00, 3.0D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.343574 8 C s 271 4.156546 10 C s
126 -3.148423 5 C s 242 -2.704646 9 C s
97 -2.484737 4 O s 184 -2.454735 7 C s
213 2.225075 8 C s 275 -2.082932 10 C s
288 -1.863087 10 C dyy 362 1.796222 18 H s
Vector 256 Occ=0.000000D+00 E= 3.274750D+00
MO Center= 1.2D+00, 4.1D-01, -7.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.303081 8 C s 271 3.674748 10 C s
184 -3.028931 7 C s 242 -2.969301 9 C s
126 -2.609350 5 C s 97 -2.147306 4 O s
275 -2.047539 10 C s 213 1.746316 8 C s
288 -1.643049 10 C dyy 248 -1.618280 9 C py
Vector 257 Occ=0.000000D+00 E= 3.286712D+00
MO Center= 1.6D+00, 2.5D-01, -8.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.395890 2 C s 184 -4.011780 7 C s
130 3.385391 5 C s 242 -2.782262 9 C s
217 2.689053 8 C s 126 2.561606 5 C s
10 -2.268503 1 O s 246 -2.062413 9 C s
127 1.941898 5 C px 272 1.900678 10 C px
Vector 258 Occ=0.000000D+00 E= 3.292356D+00
MO Center= 1.6D+00, 2.5D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.871565 2 C s 184 -3.088839 7 C s
126 2.618385 5 C s 242 -2.581365 9 C s
130 2.502629 5 C s 217 2.375523 8 C s
10 -1.937711 1 O s 127 1.794843 5 C px
272 1.698891 10 C px 273 -1.622234 10 C py
Vector 259 Occ=0.000000D+00 E= 3.314305D+00
MO Center= 6.4D-01, 3.0D-01, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.901665 3 C dyz 138 0.862419 5 C dyz
225 -0.832452 8 C dyz 57 0.655809 2 C dyz
167 -0.643951 6 C dyz 173 0.602413 6 C dyz
289 0.584312 10 C dyz 144 -0.571969 5 C dyz
202 -0.522249 7 C dyz 260 -0.470696 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323371D+00
MO Center= 4.4D-01, 8.4D-02, 2.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.191560 1 O s 242 -5.150206 9 C s
126 3.494480 5 C s 39 -3.466045 2 C s
184 3.147489 7 C s 246 2.983104 9 C s
70 -2.963180 3 C py 14 -2.820871 1 O s
215 -2.289048 8 C py 69 -2.227815 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355360D+00
MO Center= 5.3D-01, 1.4D-01, -6.8D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.069813 3 C dxz 84 -0.795478 3 C dxz
194 -0.779257 7 C dxz 281 0.713413 10 C dxz
136 -0.645513 5 C dxz 42 -0.641235 2 C pz
252 -0.601583 9 C dxz 283 -0.601377 10 C dyz
142 0.540006 5 C dxz 287 -0.532592 10 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364335D+00
MO Center= 1.1D+00, 1.8D-01, -6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.235404 1 O s 43 2.787560 2 C s
155 -2.171255 6 C s 131 2.121152 5 C px
14 -1.545646 1 O s 247 1.440004 9 C px
40 1.366191 2 C px 332 1.184407 15 H s
72 1.153060 3 C s 159 -1.154909 6 C s
Vector 263 Occ=0.000000D+00 E= 3.376521D+00
MO Center= 1.8D+00, 6.2D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.384171 10 C s 155 -6.757473 6 C s
128 5.417899 5 C py 188 3.820446 7 C s
157 3.704041 6 C py 273 3.370909 10 C py
246 -3.081798 9 C s 186 -3.027426 7 C py
190 -2.757856 7 C py 243 2.672605 9 C px
Vector 264 Occ=0.000000D+00 E= 3.397773D+00
MO Center= 2.4D-01, -4.3D-02, 6.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.651753 10 C s 126 3.017383 5 C s
131 -2.795064 5 C px 39 -2.727247 2 C s
217 -2.524773 8 C s 130 -2.471551 5 C s
242 -2.356935 9 C s 213 -2.086394 8 C s
127 -1.678869 5 C px 190 -1.639754 7 C py
Vector 265 Occ=0.000000D+00 E= 3.400970D+00
MO Center= 7.9D-01, 1.3D-01, -7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.271628 10 C s 217 -5.036647 8 C s
130 -4.632212 5 C s 127 -3.760513 5 C px
131 -3.359129 5 C px 273 2.965296 10 C py
242 -2.873390 9 C s 218 2.676675 8 C px
155 2.624293 6 C s 188 2.455061 7 C s
Vector 266 Occ=0.000000D+00 E= 3.403657D+00
MO Center= 1.1D+00, 3.2D-01, -6.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.345194 5 C s 213 -3.363476 8 C s
43 -3.101260 2 C s 217 3.113388 8 C s
273 -2.909916 10 C py 127 2.817080 5 C px
218 -2.680651 8 C px 130 2.495848 5 C s
342 2.443867 16 H s 322 -2.401420 14 H s
Vector 267 Occ=0.000000D+00 E= 3.437366D+00
MO Center= 1.2D-01, 8.0D-02, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.618700 9 C s 213 4.219993 8 C s
43 -3.769245 2 C s 130 3.498135 5 C s
10 -3.356882 1 O s 244 -2.661717 9 C py
362 2.611244 18 H s 161 2.154659 6 C py
312 2.150021 13 H s 156 -2.108395 6 C px
Vector 268 Occ=0.000000D+00 E= 3.454287D+00
MO Center= -5.1D-02, -2.2D-01, 5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.154717 3 C dxz 86 -1.149609 3 C dyz
78 1.137101 3 C dxz 42 -1.006590 2 C pz
302 -1.005138 12 H s 129 0.971815 5 C pz
38 -0.808365 2 C pz 283 0.790117 10 C dyz
80 0.764018 3 C dyz 184 -0.699968 7 C s
Vector 269 Occ=0.000000D+00 E= 3.465799D+00
MO Center= -4.1D-01, -7.8D-01, 8.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.306119 8 C s 43 -7.080903 2 C s
39 -6.499533 2 C s 68 5.965127 3 C s
130 5.575828 5 C s 155 -3.899945 6 C s
276 -3.636980 10 C px 70 -3.491915 3 C py
188 -3.414618 7 C s 41 -2.991881 2 C py
Vector 270 Occ=0.000000D+00 E= 3.492554D+00
MO Center= 9.1D-01, -4.5D-02, -4.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.808634 7 C s 213 -7.149446 8 C s
271 -6.310155 10 C s 126 4.643783 5 C s
39 4.362098 2 C s 68 -4.310777 3 C s
352 3.991754 17 H s 257 3.857318 9 C dxy
322 -3.539546 14 H s 332 3.437378 15 H s
Vector 271 Occ=0.000000D+00 E= 3.498805D+00
MO Center= 1.0D+00, 8.6D-02, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.328634 5 C s 246 -4.236660 9 C s
72 4.000910 3 C s 127 3.556954 5 C px
271 -3.573877 10 C s 217 3.128204 8 C s
188 -3.056927 7 C s 242 3.004710 9 C s
131 2.746151 5 C px 97 -2.566415 4 O s
Vector 272 Occ=0.000000D+00 E= 3.533330D+00
MO Center= 7.6D-01, 1.6D-01, -2.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.171092 2 C pz 57 -1.158824 2 C dyz
302 1.052861 12 H s 271 -0.902717 10 C s
312 -0.899032 13 H s 260 0.787510 9 C dyz
254 -0.747592 9 C dyz 171 0.743033 6 C dxz
128 -0.719046 5 C py 165 -0.720682 6 C dxz
Vector 273 Occ=0.000000D+00 E= 3.537486D+00
MO Center= 1.4D+00, 2.9D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.209834 10 C s 126 -1.329118 5 C s
128 1.225346 5 C py 242 -1.226005 9 C s
68 1.093998 3 C s 184 -1.071056 7 C s
213 1.046596 8 C s 352 -0.992631 17 H s
202 0.888694 7 C dyz 188 -0.823499 7 C s
Vector 274 Occ=0.000000D+00 E= 3.546642D+00
MO Center= 6.6D-01, 6.4D-02, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.247391 10 C s 126 -5.002359 5 C s
128 4.535943 5 C py 242 -4.326145 9 C s
10 3.868477 1 O s 184 -3.613377 7 C s
68 3.538961 3 C s 352 -3.291541 17 H s
213 3.126283 8 C s 267 -3.047482 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563344D+00
MO Center= 4.7D-01, -3.7D-01, -4.5D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.093114 2 C pz 302 1.980140 12 H s
312 -1.969444 13 H s 57 -1.574084 2 C dyz
42 1.387312 2 C pz 260 -0.910897 9 C dyz
254 0.823253 9 C dyz 34 -0.807938 2 C pz
310 0.748716 12 H pz 231 -0.719078 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.574979D+00
MO Center= 3.4D-01, 9.5D-02, 1.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.559227 9 C s 126 5.275354 5 C s
155 -5.005399 6 C s 213 -4.985893 8 C s
43 -4.367407 2 C s 332 3.848648 15 H s
271 -3.630364 10 C s 131 -3.560973 5 C px
180 -3.082349 7 C s 72 -3.061633 3 C s
Vector 277 Occ=0.000000D+00 E= 3.587171D+00
MO Center= 7.8D-01, 6.5D-02, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.562057 13 H s 144 -1.395504 5 C dyz
302 -1.210624 12 H s 38 -1.202229 2 C pz
138 1.160075 5 C dyz 155 -1.160953 6 C s
242 0.946408 9 C s 258 -0.936749 9 C dxz
57 0.920838 2 C dyz 42 -0.869354 2 C pz
Vector 278 Occ=0.000000D+00 E= 3.606365D+00
MO Center= 7.7D-01, 4.3D-01, -2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.209490 6 C s 128 -7.599753 5 C py
97 -5.403306 4 O s 126 -4.363486 5 C s
170 4.364814 6 C dxy 362 3.734865 18 H s
184 -3.637813 7 C s 70 3.403236 3 C py
157 -3.048284 6 C py 271 -3.023624 10 C s
Vector 279 Occ=0.000000D+00 E= 3.613873D+00
MO Center= 8.6D-01, 7.5D-02, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.299190 7 C s 213 4.226669 8 C s
126 3.918289 5 C s 271 -3.866426 10 C s
39 3.442716 2 C s 128 -3.110357 5 C py
70 2.738956 3 C py 155 2.434174 6 C s
83 2.345223 3 C dxy 285 -2.075244 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.618705D+00
MO Center= 6.1D-01, 2.6D-01, -1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.250066 7 C s 213 -2.112022 8 C s
271 1.862585 10 C s 126 -1.686361 5 C s
128 1.658523 5 C py 39 -1.546575 2 C s
155 -1.506837 6 C s 302 1.388681 12 H s
70 -1.259475 3 C py 83 -1.263122 3 C dxy
Vector 281 Occ=0.000000D+00 E= 3.629702D+00
MO Center= -7.1D-01, -5.3D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.905938 2 C dxz 42 2.297510 2 C pz
302 2.029042 12 H s 312 -1.961331 13 H s
38 1.672580 2 C pz 86 1.588264 3 C dyz
49 -1.145931 2 C dxz 126 -0.843426 5 C s
71 -0.816676 3 C pz 155 0.807077 6 C s
Vector 282 Occ=0.000000D+00 E= 3.672923D+00
MO Center= -7.9D-01, -8.1D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.212790 10 C s 155 3.333222 6 C s
332 -3.265587 15 H s 342 3.050642 16 H s
242 -2.900952 9 C s 201 2.756705 7 C dyy
227 -2.647017 8 C dxx 14 2.566092 1 O s
246 -2.529762 9 C s 257 -2.511557 9 C dxy
Vector 283 Occ=0.000000D+00 E= 3.703983D+00
MO Center= 1.0D+00, 2.9D-01, -5.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.559816 8 C s 217 -5.596473 8 C s
242 -5.539962 9 C s 39 -5.169636 2 C s
184 -3.842669 7 C s 271 3.616581 10 C s
155 3.566987 6 C s 130 -3.415092 5 C s
126 -2.893109 5 C s 244 -2.810472 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713307D+00
MO Center= 8.8D-01, 2.6D-01, -3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.349801 5 C dxz 289 -1.712866 10 C dyz
202 -1.387955 7 C dyz 229 1.332111 8 C dxz
173 1.267089 6 C dyz 136 -1.236134 5 C dxz
171 -1.204008 6 C dxz 258 -1.095032 9 C dxz
274 -1.027654 10 C pz 158 -0.965662 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.722838D+00
MO Center= 4.9D-01, -1.0D-01, -8.8D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.828340 8 C s 68 4.633325 3 C s
155 -3.547138 6 C s 246 3.367826 9 C s
199 -2.828695 7 C dxy 127 2.693164 5 C px
72 -2.323770 3 C s 188 -2.173818 7 C s
126 2.159461 5 C s 184 2.165722 7 C s
Vector 286 Occ=0.000000D+00 E= 3.744903D+00
MO Center= -3.9D-01, -3.3D-01, 9.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.153525 2 C s 68 6.780163 3 C s
155 -6.238738 6 C s 184 5.599668 7 C s
127 5.463474 5 C px 213 -5.479044 8 C s
242 5.264852 9 C s 271 -4.399444 10 C s
69 3.515989 3 C px 159 -3.309731 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750631D+00
MO Center= 1.1D+00, 3.1D-01, -6.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.950419 5 C dyz 155 1.887704 6 C s
184 -1.720021 7 C s 213 1.723853 8 C s
242 -1.701214 9 C s 126 -1.666426 5 C s
287 -1.339823 10 C dxz 271 1.326696 10 C s
231 -1.258420 8 C dyz 200 1.153352 7 C dxz
Vector 288 Occ=0.000000D+00 E= 3.765529D+00
MO Center= 3.1D-01, 2.5D-02, 8.7D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.524884 5 C s 184 10.799521 7 C s
155 -10.695768 6 C s 213 -10.409754 8 C s
242 10.348631 9 C s 271 -9.104329 10 C s
257 -7.874871 9 C dxy 43 -6.671411 2 C s
170 5.557379 6 C dxy 186 -5.251331 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779299D+00
MO Center= 6.8D-01, -2.9D-02, -1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.243594 6 C s 68 -6.032334 3 C s
188 -5.758434 7 C s 128 -5.318111 5 C py
39 5.192137 2 C s 246 5.123201 9 C s
219 5.015928 8 C py 184 -4.383685 7 C s
43 3.956712 2 C s 242 -3.884010 9 C s
Vector 290 Occ=0.000000D+00 E= 3.820173D+00
MO Center= -2.7D+00, -1.0D+00, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.049938 11 H pz 57 0.982108 2 C dyz
42 -0.706315 2 C pz 46 -0.700000 2 C pz
69 0.680066 3 C px 302 -0.675532 12 H s
300 -0.623929 11 H pz 43 0.610570 2 C s
97 0.571625 4 O s 126 -0.561381 5 C s
Vector 291 Occ=0.000000D+00 E= 3.843307D+00
MO Center= -9.8D-02, 5.6D-02, 6.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.540589 8 C s 68 -5.924667 3 C s
184 -5.236938 7 C s 242 -4.635364 9 C s
213 4.237537 8 C s 155 3.865169 6 C s
159 -3.734931 6 C s 72 -3.700013 3 C s
271 3.685468 10 C s 275 -3.621066 10 C s
Vector 292 Occ=0.000000D+00 E= 3.865319D+00
MO Center= 2.9D-01, 1.1D-02, 2.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -17.027982 10 C s 126 15.523497 5 C s
213 -13.618231 8 C s 242 13.605146 9 C s
184 13.288251 7 C s 155 -12.790412 6 C s
127 9.545772 5 C px 273 -7.776635 10 C py
257 -6.781334 9 C dxy 214 6.055458 8 C px
Vector 293 Occ=0.000000D+00 E= 3.902511D+00
MO Center= -7.0D-01, -1.4D+00, 7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.047529 10 C s 242 -0.853675 9 C s
213 0.797517 8 C s 57 0.732272 2 C dyz
184 -0.686001 7 C s 367 -0.598268 18 H pz
126 -0.594506 5 C s 42 0.562479 2 C pz
297 0.558344 11 H pz 217 0.527753 8 C s
Vector 294 Occ=0.000000D+00 E= 3.937461D+00
MO Center= 2.4D+00, 8.0D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.722285 16 H pz 350 -0.580091 16 H pz
337 0.567511 15 H pz 223 -0.544135 8 C dxz
357 0.488517 17 H pz 43 0.476820 2 C s
229 0.469659 8 C dxz 57 0.436762 2 C dyz
340 -0.428694 15 H pz 84 0.413356 3 C dxz
Vector 295 Occ=0.000000D+00 E= 3.950446D+00
MO Center= -3.8D-01, -1.1D+00, 8.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.014059 10 C s 126 0.977435 5 C s
57 0.727584 2 C dyz 39 0.711731 2 C s
306 -0.595391 12 H py 316 0.592645 13 H py
242 0.567276 9 C s 84 0.555744 3 C dxz
68 -0.527623 3 C s 51 -0.484776 2 C dyz
Vector 296 Occ=0.000000D+00 E= 3.968061D+00
MO Center= 9.9D-01, 4.3D-01, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.462711 5 C dxy 128 3.005550 5 C py
272 -2.959307 10 C px 286 -2.963488 10 C dxy
157 2.824042 6 C py 201 2.792462 7 C dyy
246 2.715054 9 C s 243 -2.568859 9 C px
242 2.514774 9 C s 332 -2.337336 15 H s
Vector 297 Occ=0.000000D+00 E= 3.977560D+00
MO Center= 1.8D+00, 6.6D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.660823 15 H pz 43 0.644910 2 C s
340 -0.584887 15 H pz 196 -0.576377 7 C dyz
357 -0.574276 17 H pz 202 0.551785 7 C dyz
39 0.519764 2 C s 128 -0.506111 5 C py
360 0.503759 17 H pz 126 0.484833 5 C s
Vector 298 Occ=0.000000D+00 E= 3.983298D+00
MO Center= 1.1D-01, -2.8D-01, 3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.048134 10 C s 126 8.275618 5 C s
39 4.703212 2 C s 362 -4.638590 18 H s
267 4.391946 10 C s 188 4.309000 7 C s
288 4.275670 10 C dyy 130 -4.190896 5 C s
83 4.003216 3 C dxy 68 -3.832451 3 C s
Vector 299 Occ=0.000000D+00 E= 3.991311D+00
MO Center= 2.0D+00, 7.9D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.683965 14 H pz 330 -0.646360 14 H pz
357 0.632245 17 H pz 229 -0.610257 8 C dxz
347 -0.607971 16 H pz 360 -0.605885 17 H pz
350 0.571946 16 H pz 171 -0.568787 6 C dxz
173 0.568373 6 C dyz 223 0.531927 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016642D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.712042 14 H pz 330 -0.661545 14 H pz
337 -0.645241 15 H pz 340 0.637309 15 H pz
202 -0.632736 7 C dyz 187 -0.538454 7 C pz
158 0.528667 6 C pz 347 0.511561 16 H pz
350 -0.505074 16 H pz 216 0.498791 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.041964D+00
MO Center= -1.2D+00, -4.7D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.694455 6 C s 126 -6.418568 5 C s
184 -4.757855 7 C s 130 4.708282 5 C s
68 4.652535 3 C s 246 -4.607038 9 C s
72 3.745652 3 C s 161 2.677931 6 C py
332 -2.625190 15 H s 131 2.523078 5 C px
Vector 302 Occ=0.000000D+00 E= 4.072899D+00
MO Center= 1.2D+00, 4.9D-01, -7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.424898 2 C s 213 -3.644023 8 C s
342 -3.527971 16 H s 170 3.442393 6 C dxy
209 3.246376 8 C s 227 2.891845 8 C dxx
322 2.705632 14 H s 74 2.546539 3 C py
199 2.377691 7 C dxy 73 2.286854 3 C px
Vector 303 Occ=0.000000D+00 E= 4.075743D+00
MO Center= -1.2D-01, -1.7D+00, 9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.038576 9 C dxy 289 -0.967184 10 C dyz
352 0.916630 17 H s 367 0.841139 18 H pz
370 -0.845085 18 H pz 184 -0.713491 7 C s
283 0.617636 10 C dyz 201 0.610199 7 C dyy
332 -0.600636 15 H s 238 -0.558011 9 C s
Vector 304 Occ=0.000000D+00 E= 4.085369D+00
MO Center= 1.4D+00, 3.5D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.622222 9 C dxy 184 3.559445 7 C s
352 -3.280480 17 H s 332 2.984349 15 H s
201 -2.913482 7 C dyy 180 -2.584671 7 C s
141 2.559292 5 C dxy 271 -2.445365 10 C s
155 2.285262 6 C s 213 -2.265427 8 C s
Vector 305 Occ=0.000000D+00 E= 4.113833D+00
MO Center= 6.8D-01, -1.1D-02, -3.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.003072 5 C s 213 -11.498724 8 C s
155 -11.385584 6 C s 184 10.267001 7 C s
242 9.795139 9 C s 271 -7.286006 10 C s
227 5.512868 8 C dxx 342 -5.256557 16 H s
209 4.658521 8 C s 201 -4.094728 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.131981D+00
MO Center= 1.1D+00, 3.3D-01, -7.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.485044 10 C s 155 6.141826 6 C s
184 -4.972364 7 C s 362 -3.943732 18 H s
242 3.726574 9 C s 322 3.639398 14 H s
288 3.492878 10 C dyy 128 -2.790136 5 C py
352 2.501842 17 H s 267 2.454816 10 C s
Vector 307 Occ=0.000000D+00 E= 4.139917D+00
MO Center= 7.9D-01, 7.5D-02, -3.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.633979 5 C dxx 126 -4.234449 5 C s
122 4.086995 5 C s 155 3.815099 6 C s
72 3.681897 3 C s 130 3.662786 5 C s
322 3.236790 14 H s 271 3.205973 10 C s
64 -3.106313 3 C s 151 -3.105860 6 C s
Vector 308 Occ=0.000000D+00 E= 4.158289D+00
MO Center= 7.1D-01, 6.4D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.321183 9 C s 213 6.894691 8 C s
184 -5.922729 7 C s 271 5.272295 10 C s
126 -3.688164 5 C s 238 3.626905 9 C s
155 2.886044 6 C s 43 2.848437 2 C s
352 -2.846167 17 H s 246 -2.823500 9 C s
Vector 309 Occ=0.000000D+00 E= 4.204537D+00
MO Center= 1.3D+00, 6.7D-01, -9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.413201 7 C s 242 8.858822 9 C s
271 -8.273169 10 C s 155 -6.792858 6 C s
217 6.582489 8 C s 213 -6.509383 8 C s
130 5.746572 5 C s 180 -4.445009 7 C s
131 3.857626 5 C px 246 -3.656932 9 C s
Vector 310 Occ=0.000000D+00 E= 4.217229D+00
MO Center= -2.4D+00, -8.2D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.903010 3 C s 271 1.848749 10 C s
155 1.838003 6 C s 217 -1.744825 8 C s
69 -1.723259 3 C px 41 -1.588597 2 C py
140 1.555732 5 C dxx 188 -1.553739 7 C s
72 1.513757 3 C s 39 -1.449836 2 C s
Vector 311 Occ=0.000000D+00 E= 4.233520D+00
MO Center= 1.3D+00, 1.6D-01, -9.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.438353 8 C s 126 -4.452670 5 C s
217 -4.070234 8 C s 72 2.940455 3 C s
184 -2.816366 7 C s 97 2.588714 4 O s
272 -2.538600 10 C px 185 -2.395977 7 C px
198 2.176672 7 C dxx 151 -2.085858 6 C s
Vector 312 Occ=0.000000D+00 E= 4.237926D+00
MO Center= 4.5D-02, -3.9D-02, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.942585 9 C s 213 3.674919 8 C s
217 -3.446307 8 C s 244 -2.650832 9 C py
215 -2.531651 8 C py 246 2.329094 9 C s
257 2.331446 9 C dxy 159 2.167664 6 C s
275 2.148891 10 C s 43 -2.016233 2 C s
Vector 313 Occ=0.000000D+00 E= 4.261767D+00
MO Center= -1.7D-01, -2.0D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.908717 9 C s 39 3.756665 2 C s
215 3.730556 8 C py 244 3.025627 9 C py
185 -2.726812 7 C px 155 -2.663957 6 C s
246 -2.273443 9 C s 273 -1.912067 10 C py
40 1.883937 2 C px 217 1.807775 8 C s
Vector 314 Occ=0.000000D+00 E= 4.290660D+00
MO Center= -4.6D-01, -1.2D+00, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.642288 8 C s 40 5.255747 2 C px
126 4.061478 5 C s 69 -3.990442 3 C px
10 3.711442 1 O s 242 3.465664 9 C s
215 2.750452 8 C py 185 -2.577212 7 C px
97 -2.513982 4 O s 246 -2.478466 9 C s
Vector 315 Occ=0.000000D+00 E= 4.359062D+00
MO Center= 1.0D+00, 4.4D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.289459 5 C s 209 -4.112553 8 C s
242 -3.961273 9 C s 238 3.926865 9 C s
39 -3.898276 2 C s 342 3.743862 16 H s
230 -3.615139 8 C dyy 130 3.496969 5 C s
180 3.453349 7 C s 213 3.389632 8 C s
Vector 316 Occ=0.000000D+00 E= 4.395048D+00
MO Center= 5.5D-02, -8.3D-01, 6.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.790665 5 C py 272 -7.041618 10 C px
43 6.872185 2 C s 185 4.887143 7 C px
243 -4.892806 9 C px 215 -4.764097 8 C py
156 4.049776 6 C px 157 3.768842 6 C py
188 -3.628231 7 C s 242 3.597605 9 C s
Vector 317 Occ=0.000000D+00 E= 4.413733D+00
MO Center= 4.6D-01, -3.7D-01, -6.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.759258 5 C py 272 -4.745007 10 C px
157 4.291686 6 C py 185 4.114930 7 C px
215 -3.854100 8 C py 156 3.783944 6 C px
141 3.514637 5 C dxy 243 -3.325363 9 C px
246 2.628679 9 C s 83 2.556512 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475217D+00
MO Center= 1.5D+00, 2.9D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.148564 17 H s 362 -6.711471 18 H s
170 6.610197 6 C dxy 257 5.775216 9 C dxy
288 5.611718 10 C dyy 322 5.156340 14 H s
155 -4.593638 6 C s 184 4.612069 7 C s
332 -4.446923 15 H s 188 -3.688861 7 C s
Vector 319 Occ=0.000000D+00 E= 4.523035D+00
MO Center= 5.6D-01, 3.4D-01, -3.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.608415 5 C s 213 -5.273467 8 C s
180 -5.140684 7 C s 122 -4.769861 5 C s
230 4.670810 8 C dyy 151 4.573118 6 C s
209 4.536119 8 C s 238 -4.508908 9 C s
322 -4.506083 14 H s 143 -4.444059 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.594329D+00
MO Center= 5.8D-01, -5.0D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.565316 10 C s 126 -7.115494 5 C s
155 6.921082 6 C s 143 5.749350 5 C dyy
342 5.683903 16 H s 170 -5.422584 6 C dxy
242 -5.434397 9 C s 68 -5.267316 3 C s
227 -4.773195 8 C dxx 130 4.621429 5 C s
Vector 321 Occ=0.000000D+00 E= 4.689961D+00
MO Center= 1.4D+00, 8.5D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.784288 7 C s 362 2.696501 18 H s
246 -2.021262 9 C s 271 -1.967056 10 C s
288 -1.871639 10 C dyy 332 -1.673066 15 H s
277 1.593260 10 C py 188 1.541892 7 C s
333 -1.471886 15 H s 155 1.431398 6 C s
Vector 322 Occ=0.000000D+00 E= 4.700229D+00
MO Center= 2.0D+00, 3.0D-02, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.295206 5 C s 131 3.436759 5 C px
242 2.492323 9 C s 213 2.408627 8 C s
217 2.408009 8 C s 72 2.314308 3 C s
246 -2.260810 9 C s 170 2.123600 6 C dxy
322 2.119782 14 H s 188 -2.032866 7 C s
Vector 323 Occ=0.000000D+00 E= 4.779072D+00
MO Center= -1.2D-01, -6.1D-01, 5.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.120186 2 C s 131 3.672267 5 C px
155 3.464267 6 C s 159 -3.011721 6 C s
74 2.935809 3 C py 271 2.693540 10 C s
73 2.662763 3 C px 246 -2.561680 9 C s
217 2.505258 8 C s 170 -2.430945 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959223D+00
MO Center= 2.0D-01, -5.2D-02, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.000712 5 C s 43 -3.746504 2 C s
188 -3.444937 7 C s 217 3.368120 8 C s
72 2.831820 3 C s 131 2.540671 5 C px
123 -2.321162 5 C px 126 2.114022 5 C s
73 -1.871782 3 C px 122 -1.832873 5 C s
Vector 325 Occ=0.000000D+00 E= 5.016753D+00
MO Center= -1.6D+00, -1.6D+00, 2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283871 2 C pz 51 -1.109187 2 C dyz
49 0.849198 2 C dxz 302 0.694994 12 H s
307 0.685112 12 H pz 312 -0.677554 13 H s
313 0.657897 13 H s 317 0.643058 13 H pz
43 -0.605770 2 C s 303 -0.592652 12 H s
Vector 326 Occ=0.000000D+00 E= 5.043259D+00
MO Center= -2.4D+00, -1.3D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.271200 4 O pz 92 -1.019808 4 O pz
9 0.907866 1 O pz 100 -0.860063 4 O pz
5 -0.734619 1 O pz 13 -0.647441 1 O pz
133 0.605388 5 C pz 75 -0.574064 3 C pz
217 -0.571392 8 C s 43 0.556519 2 C s
Vector 327 Occ=0.000000D+00 E= 5.090863D+00
MO Center= 1.9D+00, 8.4D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.920119 5 C py 286 -1.860102 10 C dxy
141 1.747591 5 C dxy 182 1.544627 7 C py
211 1.508880 8 C py 124 1.461132 5 C py
180 -1.466451 7 C s 228 -1.435940 8 C dxy
155 -1.411149 6 C s 153 1.327095 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105073D+00
MO Center= 1.8D+00, 1.0D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.091445 9 C py 259 -1.902706 9 C dyy
352 1.840997 17 H s 217 -1.777580 8 C s
257 1.713297 9 C dxy 275 1.706656 10 C s
209 1.680949 8 C s 246 1.688265 9 C s
362 -1.686641 18 H s 43 -1.656078 2 C s
Vector 329 Occ=0.000000D+00 E= 5.114083D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.665822 2 C pz 9 -1.261570 1 O pz
304 1.047121 12 H s 5 0.987211 1 O pz
13 0.979399 1 O pz 75 -0.970294 3 C pz
314 -0.968254 13 H s 43 -0.849676 2 C s
96 0.823694 4 O pz 302 -0.673572 12 H s
Vector 330 Occ=0.000000D+00 E= 5.144282D+00
MO Center= 1.2D+00, 3.5D-03, -7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.552915 2 C s 130 -2.929720 5 C s
74 2.674629 3 C py 332 2.581200 15 H s
201 -2.498887 7 C dyy 188 2.073868 7 C s
277 1.902954 10 C py 73 1.832443 3 C px
151 1.833630 6 C s 172 1.763090 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239697D+00
MO Center= 2.0D+00, 4.7D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.065718 8 C dxx 257 4.772127 9 C dxy
201 -4.583001 7 C dyy 342 -4.200639 16 H s
170 -3.810846 6 C dxy 352 3.812893 17 H s
332 3.640283 15 H s 68 -3.489961 3 C s
288 3.397824 10 C dyy 180 -3.075758 7 C s
Vector 332 Occ=0.000000D+00 E= 5.291876D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.669392 7 C px 228 2.484072 8 C dxy
199 -2.460905 7 C dxy 211 -2.411690 8 C py
124 2.362562 5 C py 141 2.209105 5 C dxy
152 2.211504 6 C px 268 -2.128136 10 C px
246 2.055257 9 C s 188 -2.042676 7 C s
Vector 333 Occ=0.000000D+00 E= 5.399544D+00
MO Center= -1.5D+00, 3.0D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.458528 5 C dxy 43 4.193870 2 C s
130 -3.369139 5 C s 74 2.579894 3 C py
69 -2.472325 3 C px 127 -2.177729 5 C px
288 2.154541 10 C dyy 267 2.105658 10 C s
83 2.070389 3 C dxy 73 2.050182 3 C px
Vector 334 Occ=0.000000D+00 E= 5.807379D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.382499 2 C s 70 2.917894 3 C py
43 2.562121 2 C s 127 2.144740 5 C px
82 2.086191 3 C dxx 271 -1.797288 10 C s
69 1.658176 3 C px 74 1.654109 3 C py
68 -1.406122 3 C s 36 1.310212 2 C px
Vector 335 Occ=0.000000D+00 E= 5.987042D+00
MO Center= -3.0D+00, -1.4D+00, 3.2D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.948771 8 C s 292 1.811177 11 H s
72 -1.587313 3 C s 8 -1.552895 1 O py
7 1.191403 1 O px 39 1.163448 2 C s
126 -1.146209 5 C s 127 1.133246 5 C px
160 -1.068715 6 C px 70 1.051214 3 C py
Vector 336 Occ=0.000000D+00 E= 6.277321D+00
MO Center= -1.9D+00, 4.4D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.704176 3 C dxy 65 2.379091 3 C px
143 2.379937 5 C dyy 155 2.057692 6 C s
66 -1.714594 3 C py 95 -1.708907 4 O py
170 -1.663269 6 C dxy 94 1.653289 4 O px
217 1.647944 8 C s 257 1.599690 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806810D+00
MO Center= -2.1D+00, 7.2D-01, 2.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.392014 4 O dxz 109 1.361349 4 O dyz
113 -0.743794 4 O dxz 115 -0.729959 4 O dyz
86 0.454917 3 C dyz 84 0.451297 3 C dxz
57 0.431574 2 C dyz 142 0.342223 5 C dxz
131 0.203387 5 C px 43 0.185424 2 C s
Vector 338 Occ=0.000000D+00 E= 6.935898D+00
MO Center= -2.8D+00, -8.8D-01, 3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.546941 1 O dyz 39 -1.021037 2 C s
28 -0.949593 1 O dyz 83 -0.949851 3 C dxy
106 -0.649440 4 O dxy 217 0.608601 8 C s
69 -0.580236 3 C px 127 -0.548450 5 C px
110 0.533184 4 O dzz 57 0.503528 2 C dyz
Vector 339 Occ=0.000000D+00 E= 6.946254D+00
MO Center= -2.5D+00, -2.4D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.338591 3 C dxy 39 1.256813 2 C s
22 1.164694 1 O dyz 217 -0.998231 8 C s
106 0.824107 4 O dxy 28 -0.725273 1 O dyz
110 -0.727440 4 O dzz 141 0.664413 5 C dxy
112 -0.591719 4 O dxy 35 -0.575751 2 C s
Vector 340 Occ=0.000000D+00 E= 6.990206D+00
MO Center= -2.6D+00, -3.8D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.287008 1 O dxz 109 -1.037563 4 O dyz
107 1.026556 4 O dxz 26 -0.839709 1 O dxz
115 0.730295 4 O dyz 113 -0.716408 4 O dxz
42 0.486692 2 C pz 57 -0.448823 2 C dyz
86 0.404534 3 C dyz 84 -0.395512 3 C dxz
Vector 341 Occ=0.000000D+00 E= 7.092957D+00
MO Center= -2.7D+00, -5.7D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.468741 1 O dxz 26 -1.092601 1 O dxz
109 0.973200 4 O dyz 107 -0.941323 4 O dxz
55 -0.854679 2 C dxz 115 -0.754986 4 O dyz
113 0.730046 4 O dxz 84 0.615120 3 C dxz
86 -0.601608 3 C dyz 100 0.432366 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.205417D+00
MO Center= -2.9D+00, -1.2D+00, 3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.786338 1 O s 43 -2.598577 2 C s
130 1.764706 5 C s 19 -1.389002 1 O dxy
217 1.315545 8 C s 12 1.296383 1 O py
74 -1.257453 3 C py 292 -1.217646 11 H s
40 1.171829 2 C px 25 1.117632 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287419D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.159151 1 O s 97 2.793609 4 O s
39 -2.365632 2 C s 130 2.365503 5 C s
70 -2.329116 3 C py 271 2.200546 10 C s
188 -1.966008 7 C s 128 1.916818 5 C py
68 1.810968 3 C s 72 1.617185 3 C s
Vector 344 Occ=0.000000D+00 E= 7.328391D+00
MO Center= -2.3D+00, 2.8D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.923266 4 O s 271 2.887824 10 C s
10 -2.625514 1 O s 85 -2.596220 3 C dyy
70 -2.128909 3 C py 98 2.106474 4 O px
35 1.899971 2 C s 128 1.861545 5 C py
39 -1.844569 2 C s 126 -1.685153 5 C s
Vector 345 Occ=0.000000D+00 E= 7.359709D+00
MO Center= -2.3D+00, 2.0D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.215771 4 O s 82 -2.709589 3 C dxx
141 2.311536 5 C dxy 126 -2.245277 5 C s
99 -2.112596 4 O py 43 -2.091975 2 C s
74 -1.587528 3 C py 130 1.547744 5 C s
170 1.549437 6 C dxy 83 1.485484 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498974D+00
MO Center= -3.1D+00, -1.5D+00, 3.3D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.273674 2 C s 246 -2.529073 9 C s
74 2.495607 3 C py 72 2.447345 3 C s
217 -2.410873 8 C s 73 2.229219 3 C px
97 -2.172199 4 O s 276 2.076278 10 C px
292 1.836712 11 H s 131 1.648166 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557231D+00
MO Center= 1.7D+00, 5.7D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.391700 8 C s 180 3.064052 7 C s
238 3.066238 9 C s 151 2.973758 6 C s
267 2.883364 10 C s 122 2.325455 5 C s
213 2.302288 8 C s 126 2.019888 5 C s
130 -2.012806 5 C s 242 1.855976 9 C s
Vector 348 Occ=0.000000D+00 E= 8.688986D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.622203 6 C s 238 -3.633437 9 C s
180 3.437740 7 C s 267 -3.367959 10 C s
242 -2.752074 9 C s 184 2.667667 7 C s
155 2.448823 6 C s 271 -2.372918 10 C s
168 -1.655379 6 C dzz 166 -1.645160 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701689D+00
MO Center= 1.3D+00, 4.4D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.534918 5 C s 209 -3.672333 8 C s
126 3.342354 5 C s 213 -3.093540 8 C s
267 2.500128 10 C s 217 -2.154077 8 C s
139 -2.062174 5 C dzz 134 -2.030856 5 C dxx
137 -2.018612 5 C dyy 151 2.015450 6 C s
Vector 350 Occ=0.000000D+00 E= 8.827943D+00
MO Center= -1.5D+00, -1.4D+00, 2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.999044 2 C s 35 5.315124 2 C s
43 4.293501 2 C s 217 3.979072 8 C s
47 -3.070124 2 C dxx 52 -3.083430 2 C dzz
50 -3.050303 2 C dyy 53 -3.053212 2 C dxx
58 -3.033154 2 C dzz 159 -2.958145 6 C s
Vector 351 Occ=0.000000D+00 E= 8.846226D+00
MO Center= -1.1D+00, -1.5D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.022420 3 C s 64 5.929702 3 C s
79 -2.922782 3 C dyy 76 -2.891333 3 C dxx
81 -2.892403 3 C dzz 85 -2.487334 3 C dyy
87 -2.384246 3 C dzz 82 -2.352332 3 C dxx
72 -2.022975 3 C s 35 1.671438 2 C s
Vector 352 Occ=0.000000D+00 E= 8.939441D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.340110 9 C s 155 5.611722 6 C s
246 -5.265874 9 C s 271 -3.918681 10 C s
184 -3.275528 7 C s 238 3.184993 9 C s
217 3.046139 8 C s 151 3.002037 6 C s
275 -2.878114 10 C s 213 -2.790405 8 C s
Vector 353 Occ=0.000000D+00 E= 8.945923D+00
MO Center= 1.4D+00, 5.4D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.796998 8 C s 130 7.007107 5 C s
188 -6.216633 7 C s 213 -5.577046 8 C s
126 -5.421364 5 C s 184 5.213063 7 C s
159 -4.427265 6 C s 271 4.315338 10 C s
68 4.095502 3 C s 275 -3.703123 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054361D+00
MO Center= 1.3D+00, 5.0D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.159659 5 C s 155 -6.875261 6 C s
271 -6.489392 10 C s 184 6.282705 7 C s
242 6.056297 9 C s 213 -5.664335 8 C s
217 2.499319 8 C s 68 -2.473719 3 C s
151 -2.406525 6 C s 180 2.315122 7 C s
Vector 355 Occ=0.000000D+00 E= 1.779497D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.999592 1 O s 10 5.999133 1 O s
43 3.859267 2 C s 97 -3.221089 4 O s
14 -3.179115 1 O s 93 -3.056753 4 O s
18 -3.029740 1 O dxx 21 -3.020306 1 O dyy
23 -3.031309 1 O dzz 130 -2.693045 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784014D+01
MO Center= -2.3D+00, 3.4D-01, 2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.060353 4 O s 93 6.852610 4 O s
43 3.795372 2 C s 6 3.210198 1 O s
105 -3.035544 4 O dxx 108 -3.033377 4 O dyy
110 -3.026002 4 O dzz 116 -2.636859 4 O dzz
111 -2.578239 4 O dxx 114 -2.575290 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455690D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.841394 9 C s 180 2.786358 7 C s
209 2.753074 8 C s 238 2.749859 9 C s
184 2.723778 7 C s 151 2.666926 6 C s
39 2.504879 2 C s 267 2.362244 10 C s
72 -2.286166 3 C s 155 2.231501 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561347D+01
MO Center= 1.1D-01, -3.0D-01, 3.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.659482 8 C s 39 6.487814 2 C s
213 -5.363287 8 C s 68 4.893583 3 C s
159 -4.282711 6 C s 43 4.214247 2 C s
35 3.537354 2 C s 209 -3.425248 8 C s
131 3.291150 5 C px 64 3.064479 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573178D+01
MO Center= -1.2D-01, -2.9D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.106231 2 C s 68 -4.526199 3 C s
155 -4.283230 6 C s 267 2.820630 10 C s
31 -2.724890 2 C s 35 2.711697 2 C s
43 2.670615 2 C s 151 -2.482526 6 C s
53 -2.166168 2 C dxx 58 -2.118517 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581468D+01
MO Center= 2.1D+00, 4.8D-01, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.984891 9 C s 184 -5.952893 7 C s
246 -4.122779 9 C s 238 3.953515 9 C s
155 3.510040 6 C s 180 -3.492937 7 C s
234 -3.343912 9 C s 176 2.882713 7 C s
256 -2.727826 9 C dxx 188 2.602087 7 C s
Vector 361 Occ=0.000000D+00 E= 3.593529D+01
MO Center= 7.0D-01, -1.3D-01, -2.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.293961 8 C s 188 6.011224 7 C s
271 -5.922756 10 C s 43 5.855269 2 C s
130 -5.623699 5 C s 39 5.192175 2 C s
184 -4.236713 7 C s 213 3.819534 8 C s
267 -3.322047 10 C s 74 2.934161 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601755D+01
MO Center= 2.8D-01, 4.8D-01, 2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.743472 8 C s 130 6.600806 5 C s
213 -4.815581 8 C s 246 -4.657887 9 C s
126 -4.502168 5 C s 159 -4.099423 6 C s
275 -4.111673 10 C s 64 -3.801780 3 C s
72 3.650922 3 C s 242 3.621103 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621311D+01
MO Center= 3.9D-01, 2.1D-01, 1.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.006237 5 C s 217 -5.065174 8 C s
68 -4.422813 3 C s 122 4.098856 5 C s
118 -3.057992 5 C s 143 -2.746022 5 C dyy
267 2.693776 10 C s 130 -2.651109 5 C s
151 2.616210 6 C s 85 2.121498 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664198D+01
MO Center= 1.1D+00, 3.8D-01, -6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.205112 5 C s 155 -5.075828 6 C s
271 -4.690353 10 C s 68 -4.007003 3 C s
184 3.850447 7 C s 242 3.763040 9 C s
267 -3.646847 10 C s 180 3.494458 7 C s
151 -3.254161 6 C s 238 3.267371 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747423D+01
MO Center= -3.0D+00, -1.4D+00, 3.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.116349 1 O s 6 4.935973 1 O s
43 4.415122 2 C s 2 -4.061886 1 O s
14 -3.571998 1 O s 130 -3.084445 5 C s
97 -2.938836 4 O s 1 2.529236 1 O s
24 -2.379230 1 O dxx 27 -2.344272 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760471D+01
MO Center= -2.3D+00, 4.2D-01, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.363017 4 O s 93 4.781107 4 O s
43 4.084959 2 C s 89 -4.073551 4 O s
88 2.531533 4 O s 116 -2.483746 4 O dzz
111 -2.444750 4 O dxx 114 -2.430438 4 O dyy
105 -2.225610 4 O dxx 108 -2.226718 4 O dyy
center of mass
--------------
x = -0.08096404 y = -0.00010781 z = 0.09657423
moments of inertia (a.u.)
------------------
748.537702286153 -583.512262486992 202.602665179386
-583.512262486992 2051.600170156265 54.473539401675
202.602665179386 54.473539401675 2748.087000567097
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.646705 1.744221 1.744221 -1.841736
1 0 1 0 0.041040 0.854145 0.854145 -1.667249
1 0 0 1 -0.182923 -3.335413 -3.335413 6.487903
2 2 0 0 -46.717843 -571.525838 -571.525838 1096.333833
2 1 1 0 -1.861072 -158.126381 -158.126381 314.391690
2 1 0 1 0.401773 54.913958 54.913958 -109.426142
2 0 2 0 -42.209555 -227.625754 -227.625754 413.041954
2 0 1 1 0.116827 14.826219 14.826219 -29.535610
2 0 0 2 -45.424177 -31.287174 -31.287174 17.150171
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907915 -3.150743 0.632946 0.000508 0.000782 0.000720
2 C -3.274786 -3.000692 0.418130 -0.001591 -0.001085 -0.000460
3 C -2.393426 -0.254279 0.359671 0.001249 0.001288 0.000947
4 O -3.995612 1.391633 0.526793 -0.000622 -0.000526 0.000151
5 C 0.335966 0.342501 0.063685 -0.000759 -0.000477 -0.001009
6 C 1.080950 2.880324 -0.005633 0.000790 0.001177 -0.000148
7 C 3.609383 3.509054 -0.270889 0.000151 -0.000341 0.000066
8 C 5.423241 1.611901 -0.467284 -0.000725 -0.000176 0.000234
9 C 4.704547 -0.914967 -0.399715 0.000109 0.000290 -0.000138
10 C 2.171788 -1.550074 -0.134535 0.000810 -0.000436 0.000128
11 H -6.508380 -1.420014 0.613309 0.000496 -0.000795 -0.000755
12 H -2.626382 -3.935946 -1.312157 0.000466 0.000617 0.000055
13 H -2.380907 -3.969758 2.015204 -0.000531 -0.000170 0.000326
14 H -0.361293 4.315973 0.154184 -0.000306 -0.000488 0.000080
15 H 4.175307 5.471722 -0.326152 0.000159 0.000027 -0.000063
16 H 7.396389 2.104167 -0.676345 0.000179 0.000045 -0.000089
17 H 6.115261 -2.384928 -0.550949 0.000116 0.000083 0.000056
18 H 1.630516 -3.518204 -0.087683 -0.000499 0.000185 -0.000100
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 69.86 |
----------------------------------------
| WALL | 0.04 | 70.27 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -460.26445384 -9.8D-05 0.00100 0.00024 0.02304 0.07322 5086.4
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 1.40027 -0.00100
2 Stretch 1 11 0.96947 -0.00091
3 Stretch 2 3 1.52666 0.00083
4 Stretch 2 12 1.09592 -0.00018
5 Stretch 2 13 1.09589 0.00010
6 Stretch 3 4 1.21871 0.00007
7 Stretch 3 5 1.48673 0.00010
8 Stretch 5 6 1.40011 0.00048
9 Stretch 5 10 1.39921 0.00017
10 Stretch 6 7 1.38586 -0.00007
11 Stretch 6 14 1.08018 -0.00012
12 Stretch 7 8 1.39284 -0.00019
13 Stretch 7 15 1.08131 0.00007
14 Stretch 8 9 1.39065 -0.00017
15 Stretch 8 16 1.08182 0.00019
16 Stretch 9 10 1.38888 0.00004
17 Stretch 9 17 1.08110 0.00001
18 Stretch 10 18 1.08044 -0.00005
19 Bend 1 2 3 111.07732 -0.00005
20 Bend 1 2 12 110.71789 0.00020
21 Bend 1 2 13 109.89938 -0.00012
22 Bend 2 1 11 105.76585 -0.00027
23 Bend 2 3 4 117.79741 -0.00053
24 Bend 2 3 5 120.07533 0.00006
25 Bend 3 2 12 108.50156 -0.00028
26 Bend 3 2 13 109.22194 0.00015
27 Bend 3 5 6 118.68837 0.00020
28 Bend 3 5 10 122.02999 -0.00002
29 Bend 4 3 5 122.11943 0.00047
30 Bend 5 6 7 120.31625 -0.00011
31 Bend 5 6 14 118.26934 -0.00025
32 Bend 5 10 9 120.29010 -0.00009
33 Bend 5 10 18 120.27691 -0.00024
34 Bend 6 5 10 119.28095 -0.00018
35 Bend 6 7 8 119.98983 0.00004
36 Bend 6 7 15 120.04760 0.00006
37 Bend 7 6 14 121.41439 0.00036
38 Bend 7 8 9 120.17693 0.00030
39 Bend 7 8 16 119.94747 -0.00015
40 Bend 8 7 15 119.96256 -0.00010
41 Bend 8 9 10 119.94589 0.00004
42 Bend 8 9 17 120.07242 -0.00010
43 Bend 9 8 16 119.87551 -0.00015
44 Bend 9 10 18 119.43279 0.00032
45 Bend 10 9 17 119.98164 0.00006
46 Bend 12 2 13 107.32896 0.00010
47 Torsion 1 2 3 4 0.77786 0.00008
48 Torsion 1 2 3 5 -178.22603 0.00025
49 Torsion 2 3 5 6 179.43458 -0.00005
50 Torsion 2 3 5 10 -0.86889 -0.00008
51 Torsion 3 2 1 11 2.50845 0.00012
52 Torsion 3 5 6 7 179.78410 -0.00004
53 Torsion 3 5 6 14 -0.15978 -0.00002
54 Torsion 3 5 10 9 -179.76089 0.00003
55 Torsion 3 5 10 18 0.40518 0.00006
56 Torsion 4 3 2 12 122.69990 0.00011
57 Torsion 4 3 2 13 -120.60079 0.00016
58 Torsion 4 3 5 6 0.47499 0.00014
59 Torsion 4 3 5 10 -179.82847 0.00011
60 Torsion 5 3 2 12 -56.30398 0.00028
61 Torsion 5 3 2 13 60.39533 0.00033
62 Torsion 5 6 7 8 -0.06794 0.00000
63 Torsion 5 6 7 15 179.91185 -0.00001
64 Torsion 5 10 9 8 0.04215 0.00001
65 Torsion 5 10 9 17 179.96376 -0.00000
66 Torsion 6 5 10 9 -0.06610 0.00000
67 Torsion 6 5 10 18 -179.90003 0.00003
68 Torsion 6 7 8 9 0.04328 0.00001
69 Torsion 6 7 8 16 179.93362 -0.00002
70 Torsion 7 6 5 10 0.07906 -0.00001
71 Torsion 7 8 9 10 -0.03036 -0.00001
72 Torsion 7 8 9 17 -179.95189 -0.00000
73 Torsion 8 7 6 14 179.87414 -0.00002
74 Torsion 8 9 10 18 179.87748 -0.00002
75 Torsion 9 8 7 15 -179.93653 0.00002
76 Torsion 10 5 6 14 -179.86482 0.00001
77 Torsion 10 9 8 16 -179.92077 0.00001
78 Torsion 11 1 2 12 -118.11335 0.00037
79 Torsion 11 1 2 13 123.48933 0.00020
80 Torsion 14 6 7 15 -0.14607 -0.00003
81 Torsion 15 7 8 16 -0.04619 -0.00001
82 Torsion 16 8 9 17 0.15769 0.00003
83 Torsion 17 9 10 18 -0.20091 -0.00003
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58406E-07
Largest S eigenvalue : 5.74689E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.58D-07 1.98D-06 2.81D-06 5.75D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 5090.7
Time prior to 1st pass: 5090.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2643880978 -9.45D+02 3.05D-04 8.12D-04 5124.3
d= 0,ls=0.0,diis 2 -460.2645017050 -1.14D-04 1.90D-05 1.23D-05 5157.6
d= 0,ls=0.0,diis 3 -460.2645017736 -6.86D-08 7.03D-06 1.72D-05 5191.0
Total DFT energy = -460.264501773604
One electron energy = -1584.104394860145
Coulomb energy = 703.141052201502
Exchange-Corr. energy = -63.643385297740
Nuclear repulsion energy = 484.342226182778
Numeric. integr. density = 71.999938768916
Total iterative time = 100.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913964D+01
MO Center= -2.1D+00, 7.4D-01, 2.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463307 4 O s
97 0.043951 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912856D+01
MO Center= -3.1D+00, -1.7D+00, 3.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552709 1 O s 2 0.463292 1 O s
10 0.035661 1 O s 43 0.030654 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028210D+01
MO Center= -1.3D+00, -1.3D-01, 1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452937 3 C s
68 0.060712 3 C s 64 0.034350 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023712D+01
MO Center= -1.7D+00, -1.6D+00, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565297 2 C s 31 0.452908 2 C s
39 0.078160 2 C s 43 0.052778 2 C s
35 0.030091 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020907D+01
MO Center= 2.1D-01, 1.5D-01, 3.0D-02, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.554732 5 C s 118 0.444165 5 C s
262 0.106615 10 C s 263 0.085408 10 C s
126 0.051481 5 C s 130 -0.041672 5 C s
122 0.036059 5 C s 217 -0.035843 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020757D+01
MO Center= 1.1D+00, -7.8D-01, -6.7D-02, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.554353 10 C s 263 0.443991 10 C s
117 -0.106657 5 C s 118 -0.085394 5 C s
267 0.039862 10 C s 271 0.039559 10 C s
217 0.030413 8 C s 188 -0.028640 7 C s
233 0.027266 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020466D+01
MO Center= 2.9D+00, 8.5D-01, -2.5D-01, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561853 8 C s 205 0.450165 8 C s
213 0.052815 8 C s 233 0.051311 9 C s
217 -0.050217 8 C s 234 0.041210 9 C s
209 0.037358 8 C s 130 -0.036261 5 C s
175 0.032520 7 C s 176 0.026154 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020146D+01
MO Center= 2.5D+00, -4.7D-01, -2.1D-01, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561895 9 C s 234 0.450160 9 C s
204 -0.050855 8 C s 242 0.050896 9 C s
205 -0.040660 8 C s 238 0.037131 9 C s
217 0.034384 8 C s 262 -0.027341 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020074D+01
MO Center= 6.7D-01, 1.5D+00, -1.5D-02, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.542582 6 C s 147 0.434648 6 C s
175 0.155735 7 C s 176 0.124878 7 C s
155 0.041325 6 C s 151 0.038701 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019960D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.542155 7 C s 176 0.434323 7 C s
146 -0.156439 6 C s 147 -0.125195 6 C s
184 0.050340 7 C s 180 0.036283 7 C s
217 0.036338 8 C s 188 -0.033514 7 C s
204 -0.031586 8 C s 205 -0.025239 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075256D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.429697 4 O s 97 0.307364 4 O s
64 0.205450 3 C s 6 0.182373 1 O s
89 -0.148295 4 O s 10 0.110683 1 O s
35 0.098484 2 C s 88 -0.096277 4 O s
68 0.093892 3 C s 60 -0.091041 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024163D+00
MO Center= -2.8D+00, -1.2D+00, 3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474725 1 O s 10 0.314267 1 O s
93 -0.206402 4 O s 2 -0.160104 1 O s
97 -0.151136 4 O s 35 0.127894 2 C s
1 -0.103796 1 O s 291 0.080779 11 H s
89 0.070600 4 O s 36 -0.067904 2 C px
Vector 13 Occ=2.000000D+00 E=-8.863594D-01
MO Center= 1.4D+00, 4.4D-01, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.221047 5 C s 267 0.220458 10 C s
151 0.205487 6 C s 209 0.200521 8 C s
238 0.198134 9 C s 180 0.191932 7 C s
126 0.085144 5 C s 118 -0.083917 5 C s
263 -0.080113 10 C s 147 -0.074875 6 C s
Vector 14 Occ=2.000000D+00 E=-7.937448D-01
MO Center= 9.0D-01, 2.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260649 5 C s 209 -0.251034 8 C s
180 -0.186627 7 C s 64 0.164222 3 C s
267 0.135594 10 C s 238 -0.124446 9 C s
35 0.113419 2 C s 93 -0.112725 4 O s
97 -0.106183 4 O s 118 -0.097717 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749945D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278894 6 C s 238 -0.271925 9 C s
267 -0.224505 10 C s 180 0.218878 7 C s
242 -0.103758 9 C s 147 -0.103053 6 C s
234 0.101265 9 C s 155 0.096205 6 C s
263 0.082924 10 C s 176 -0.081487 7 C s
Vector 16 Occ=2.000000D+00 E=-7.283512D-01
MO Center= -8.4D-01, -7.8D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342988 2 C s 64 0.178564 3 C s
6 -0.155808 1 O s 209 0.151655 8 C s
31 -0.119700 2 C s 267 -0.117112 10 C s
130 0.109420 5 C s 10 -0.107069 1 O s
66 -0.100963 3 C py 39 0.095937 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490869D-01
MO Center= 7.5D-01, 1.6D-01, -2.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226489 8 C s 122 0.183512 5 C s
267 -0.172983 10 C s 35 -0.152270 2 C s
64 0.150198 3 C s 180 -0.138644 7 C s
43 0.115192 2 C s 65 0.103476 3 C px
130 -0.103105 5 C s 151 -0.092613 6 C s
Vector 18 Occ=2.000000D+00 E=-6.306540D-01
MO Center= 1.3D+00, 3.7D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225602 9 C s 151 0.220721 6 C s
180 -0.181671 7 C s 267 -0.179376 10 C s
124 0.133312 5 C py 211 -0.126992 8 C py
120 0.094407 5 C py 35 0.093655 2 C s
207 -0.091047 8 C py 268 0.091079 10 C px
Vector 19 Occ=2.000000D+00 E=-5.785661D-01
MO Center= -3.9D-02, -1.4D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.233830 3 C s 217 0.138946 8 C s
93 -0.137979 4 O s 123 -0.125315 5 C px
97 -0.123558 4 O s 122 -0.108382 5 C s
37 0.106142 2 C py 238 0.104599 9 C s
153 0.102706 6 C py 7 -0.100699 1 O px
Vector 20 Occ=2.000000D+00 E=-5.498714D-01
MO Center= -1.9D-01, -1.6D-01, 6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.213718 2 C s 37 -0.135075 2 C py
74 0.133875 3 C py 8 -0.122489 1 O py
73 0.112033 3 C px 66 0.109598 3 C py
130 -0.104514 5 C s 65 0.098471 3 C px
269 -0.098065 10 C py 362 0.096322 18 H s
Vector 21 Occ=2.000000D+00 E=-5.145765D-01
MO Center= -4.1D-02, 1.4D-01, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142963 4 O px 97 -0.139079 4 O s
64 0.135840 3 C s 210 -0.127530 8 C px
151 -0.120415 6 C s 180 0.114288 7 C s
93 -0.111010 4 O s 8 -0.108132 1 O py
66 0.108097 3 C py 98 0.107912 4 O px
Vector 22 Occ=2.000000D+00 E=-4.854138D-01
MO Center= -1.2D+00, -8.4D-01, 6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.210138 2 C pz 302 -0.155291 12 H s
34 0.147919 2 C pz 43 -0.131114 2 C s
67 0.130156 3 C pz 42 0.114632 2 C pz
301 -0.111748 12 H s 9 0.106482 1 O pz
312 0.102927 13 H s 96 0.094254 4 O pz
Vector 23 Occ=2.000000D+00 E=-4.847622D-01
MO Center= -5.1D-01, -2.4D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.178680 2 C s 97 0.138960 4 O s
130 -0.136830 5 C s 65 0.130256 3 C px
95 0.129862 4 O py 38 0.123880 2 C pz
93 0.120637 4 O s 312 0.118993 13 H s
74 0.101609 3 C py 72 -0.093881 3 C s
Vector 24 Occ=2.000000D+00 E=-4.754182D-01
MO Center= 2.4D-01, -1.8D-01, 2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.164203 5 C s 7 0.146666 1 O px
72 0.144799 3 C s 268 -0.136234 10 C px
36 -0.129519 2 C px 124 -0.126182 5 C py
43 -0.113883 2 C s 182 0.113347 7 C py
239 0.113142 9 C px 11 0.106995 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651675D-01
MO Center= 1.1D+00, 4.5D-01, -6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.156762 9 C py 153 0.144553 6 C py
122 -0.141406 5 C s 181 -0.111474 7 C px
236 0.110652 9 C py 211 -0.109533 8 C py
94 0.104618 4 O px 209 0.104127 8 C s
149 0.101065 6 C py 182 -0.100129 7 C py
Vector 26 Occ=2.000000D+00 E=-4.490947D-01
MO Center= 1.4D+00, 4.9D-01, -9.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156036 9 C px 152 0.150197 6 C px
322 -0.133074 14 H s 352 0.130202 17 H s
182 -0.127161 7 C py 269 -0.127730 10 C py
153 -0.125580 6 C py 240 -0.112388 9 C py
235 0.109317 9 C px 148 0.104890 6 C px
Vector 27 Occ=2.000000D+00 E=-4.327210D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173197 1 O px 94 -0.165561 4 O px
95 0.143987 4 O py 97 0.143891 4 O s
130 0.136823 5 C s 11 0.133632 1 O px
36 -0.129867 2 C px 66 -0.123970 3 C py
37 0.118854 2 C py 3 0.117888 1 O px
Vector 28 Occ=2.000000D+00 E=-4.107967D-01
MO Center= -3.6D-01, -7.0D-03, 8.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.182148 4 O pz 100 0.154974 4 O pz
125 0.153524 5 C pz 67 0.140435 3 C pz
92 0.124179 4 O pz 38 -0.119067 2 C pz
154 0.114161 6 C pz 270 0.111175 10 C pz
9 -0.100515 1 O pz 121 0.097689 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.878691D-01
MO Center= 1.4D+00, 4.1D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158475 8 C px 152 0.138750 6 C px
181 -0.136693 7 C px 342 0.136243 16 H s
239 -0.134491 9 C px 268 0.133512 10 C px
341 0.117637 16 H s 206 0.111251 8 C px
214 0.101061 8 C px 240 -0.100332 9 C py
Vector 30 Occ=2.000000D+00 E=-3.807022D-01
MO Center= 7.0D-02, 3.9D-01, 4.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247441 4 O pz 100 0.211128 4 O pz
92 0.168592 4 O pz 67 0.138822 3 C pz
212 -0.137169 8 C pz 241 -0.133924 9 C pz
183 -0.123740 7 C pz 270 -0.108558 10 C pz
63 0.094297 3 C pz 154 -0.092935 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717850D-01
MO Center= 8.6D-01, 3.6D-01, -4.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136641 8 C py 124 0.127164 5 C py
322 -0.124674 14 H s 182 0.120347 7 C py
153 -0.118494 6 C py 240 0.114921 9 C py
8 0.112608 1 O py 269 -0.110587 10 C py
43 -0.109112 2 C s 352 -0.107472 17 H s
Vector 32 Occ=2.000000D+00 E=-3.564747D-01
MO Center= -1.8D+00, -8.6D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268166 1 O py 12 0.214487 1 O py
4 0.187310 1 O py 10 -0.182940 1 O s
6 -0.136308 1 O s 94 0.135097 4 O px
66 0.132735 3 C py 7 0.131645 1 O px
11 0.120000 1 O px 98 0.117852 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925033D-01
MO Center= -1.1D+00, -6.8D-01, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.297410 1 O pz 13 0.275081 1 O pz
5 0.204637 1 O pz 212 0.128619 8 C pz
125 -0.123999 5 C pz 183 0.124491 7 C pz
303 0.115951 12 H s 96 0.110289 4 O pz
270 -0.109857 10 C pz 313 -0.107402 13 H s
Vector 34 Occ=2.000000D+00 E=-2.845135D-01
MO Center= -1.7D+00, 2.5D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265960 4 O py 99 0.259067 4 O py
94 0.249056 4 O px 98 0.242822 4 O px
91 0.186346 4 O py 90 0.172992 4 O px
37 0.161173 2 C py 130 -0.143710 5 C s
123 0.132826 5 C px 217 -0.122885 8 C s
Vector 35 Occ=2.000000D+00 E=-2.811763D-01
MO Center= 1.4D+00, 4.6D-01, -9.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219086 6 C pz 241 -0.218511 9 C pz
245 -0.181479 9 C pz 158 0.178228 6 C pz
183 0.166596 7 C pz 270 -0.165213 10 C pz
150 0.143951 6 C pz 237 -0.143868 9 C pz
187 0.138443 7 C pz 274 -0.137127 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774467D-01
MO Center= -3.2D-01, -3.8D-01, 6.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.255407 1 O pz 13 0.239133 1 O pz
125 0.184353 5 C pz 5 0.175935 1 O pz
212 -0.173654 8 C pz 129 0.147749 5 C pz
216 -0.144469 8 C pz 121 0.119232 5 C pz
208 -0.114140 8 C pz 270 0.111103 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.281441D-02
MO Center= 1.0D-01, 2.7D-01, 4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.302138 5 C pz 71 0.298091 3 C pz
67 0.235796 3 C pz 216 0.234988 8 C pz
100 -0.224256 4 O pz 162 -0.214146 6 C pz
96 -0.202030 4 O pz 220 0.190156 8 C pz
278 -0.187596 10 C pz 212 0.178832 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.674649D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.478436 10 C pz 249 0.451055 9 C pz
191 -0.396543 7 C pz 162 0.357355 6 C pz
274 -0.314895 10 C pz 245 0.311092 9 C pz
158 0.302264 6 C pz 187 -0.303774 7 C pz
154 0.206589 6 C pz 183 -0.206821 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.632471D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.946711 2 C s 131 4.521863 5 C px
217 3.912996 8 C s 130 3.058787 5 C s
159 -2.312130 6 C s 246 -2.146028 9 C s
354 -1.978905 17 H s 72 1.953899 3 C s
74 1.447106 3 C py 247 1.347007 9 C px
Vector 40 Occ=0.000000D+00 E=-6.884847D-04
MO Center= 1.7D+00, 1.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.153831 2 C s 188 -2.373189 7 C s
344 2.293800 16 H s 334 1.940772 15 H s
218 -1.893860 8 C px 364 -1.734740 18 H s
277 -1.650644 10 C py 159 -1.434960 6 C s
131 1.265112 5 C px 247 1.237209 9 C px
Vector 41 Occ=0.000000D+00 E= 5.783907D-03
MO Center= 8.8D-01, 6.4D-01, -5.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.239820 9 C s 217 3.053367 8 C s
334 -2.469715 15 H s 354 2.347399 17 H s
324 -2.275112 14 H s 130 2.195228 5 C s
275 -2.103557 10 C s 190 1.994733 7 C py
160 -1.855846 6 C px 219 -1.836858 8 C py
Vector 42 Occ=0.000000D+00 E= 1.159174D-02
MO Center= 4.7D-01, 9.1D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.031199 13 H s 304 0.989721 12 H s
220 -0.764901 8 C pz 191 0.564068 7 C pz
46 0.482076 2 C pz 249 0.455406 9 C pz
71 0.401889 3 C pz 216 -0.312405 8 C pz
129 -0.282135 5 C pz 133 -0.274116 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.076899D-02
MO Center= -1.1D-01, -7.4D-02, 1.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.971907 18 H s 130 -3.452710 5 C s
277 3.214872 10 C py 334 3.027122 15 H s
344 -3.009419 16 H s 72 -2.851287 3 C s
246 2.743438 9 C s 218 2.394349 8 C px
131 -2.361173 5 C px 190 -2.243561 7 C py
Vector 44 Occ=0.000000D+00 E= 2.541143D-02
MO Center= -6.0D-02, -1.5D+00, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.655470 13 H s 304 3.496860 12 H s
46 2.359504 2 C pz 75 -1.500554 3 C pz
133 1.020112 5 C pz 249 -0.579786 9 C pz
43 0.527945 2 C s 344 -0.488836 16 H s
218 0.477641 8 C px 130 -0.413464 5 C s
Vector 45 Occ=0.000000D+00 E= 2.722578D-02
MO Center= 1.5D+00, 3.4D-01, -1.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.091561 5 C s 354 -4.746013 17 H s
324 -4.229865 14 H s 248 -4.090207 9 C py
344 4.102378 16 H s 218 -3.899145 8 C px
161 3.803087 6 C py 217 3.572894 8 C s
246 -3.397680 9 C s 43 -3.174836 2 C s
Vector 46 Occ=0.000000D+00 E= 3.964438D-02
MO Center= -1.9D-01, -1.4D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.977738 9 C s 130 -8.997793 5 C s
72 -8.229235 3 C s 131 -8.064283 5 C px
161 -5.824737 6 C py 159 4.247433 6 C s
43 -3.991137 2 C s 188 3.933543 7 C s
275 3.909672 10 C s 73 -3.346359 3 C px
Vector 47 Occ=0.000000D+00 E= 5.190857D-02
MO Center= 9.8D-01, 1.4D+00, -3.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.996713 8 C s 130 11.897990 5 C s
188 -8.292779 7 C s 190 6.870467 7 C py
334 -6.278968 15 H s 159 -6.243273 6 C s
43 -5.236546 2 C s 218 -4.974222 8 C px
275 -4.953043 10 C s 324 4.964257 14 H s
Vector 48 Occ=0.000000D+00 E= 5.915141D-02
MO Center= 1.5D+00, 5.2D-01, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.714215 13 H s 133 1.414454 5 C pz
304 -1.357474 12 H s 75 -1.119338 3 C pz
220 -0.869765 8 C pz 43 -0.747603 2 C s
162 -0.632472 6 C pz 278 -0.612370 10 C pz
364 -0.512255 18 H s 354 0.452386 17 H s
Vector 49 Occ=0.000000D+00 E= 6.195458D-02
MO Center= -1.7D-02, -1.2D+00, -3.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.070385 2 C s 364 7.125127 18 H s
130 -5.763800 5 C s 354 -5.151385 17 H s
188 5.053051 7 C s 277 4.677561 10 C py
248 -4.196085 9 C py 72 -3.615472 3 C s
275 -3.366671 10 C s 74 2.674641 3 C py
Vector 50 Occ=0.000000D+00 E= 7.388756D-02
MO Center= -2.4D-01, -1.0D+00, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.316056 2 C s 131 16.741451 5 C px
246 -9.607932 9 C s 159 -8.723413 6 C s
74 8.359164 3 C py 45 6.335028 2 C py
73 6.151329 3 C px 188 -5.762303 7 C s
72 5.430162 3 C s 130 5.104718 5 C s
Vector 51 Occ=0.000000D+00 E= 7.744848D-02
MO Center= 1.0D+00, 3.7D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -1.371863 6 C pz 249 1.361571 9 C pz
43 1.352432 2 C s 133 1.217685 5 C pz
131 1.117541 5 C px 75 -1.082899 3 C pz
314 0.767397 13 H s 278 -0.724845 10 C pz
304 -0.681016 12 H s 246 -0.620918 9 C s
Vector 52 Occ=0.000000D+00 E= 9.625747D-02
MO Center= 1.5D+00, -5.5D-01, -1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.915145 2 C s 131 15.438348 5 C px
217 13.713612 8 C s 130 11.695654 5 C s
159 -10.688068 6 C s 246 -8.853706 9 C s
73 7.461709 3 C px 72 7.309229 3 C s
188 -7.210995 7 C s 277 -5.925395 10 C py
Vector 53 Occ=0.000000D+00 E= 9.924237D-02
MO Center= -1.1D+00, -4.0D-01, 1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.836047 8 C s 130 8.609551 5 C s
248 -7.919626 9 C py 275 -6.954681 10 C s
276 -4.665872 10 C px 73 -4.559619 3 C px
131 4.489484 5 C px 246 -4.420171 9 C s
160 -4.268331 6 C px 354 -4.115355 17 H s
Vector 54 Occ=0.000000D+00 E= 9.977510D-02
MO Center= 6.6D-01, -3.0D-02, 1.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.206669 5 C pz 314 2.083950 13 H s
278 -1.983711 10 C pz 191 1.941396 7 C pz
304 -1.870276 12 H s 75 -1.752029 3 C pz
162 -1.754727 6 C pz 217 -0.592412 8 C s
130 -0.545443 5 C s 248 0.322537 9 C py
Vector 55 Occ=0.000000D+00 E= 1.035856D-01
MO Center= 9.0D-01, 7.7D-02, -4.6D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.024115 8 C s 159 -14.867141 6 C s
275 -12.659670 10 C s 130 9.538510 5 C s
218 -9.166712 8 C px 188 -8.869634 7 C s
131 8.101008 5 C px 344 7.450255 16 H s
43 6.727776 2 C s 246 -6.284296 9 C s
Vector 56 Occ=0.000000D+00 E= 1.081992D-01
MO Center= 2.5D+00, 1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.041808 3 C s 188 -6.735858 7 C s
218 -6.554216 8 C px 334 6.351032 15 H s
277 -5.990855 10 C py 130 5.940752 5 C s
43 5.801790 2 C s 344 5.734855 16 H s
190 -5.400376 7 C py 246 -4.849623 9 C s
Vector 57 Occ=0.000000D+00 E= 1.140032D-01
MO Center= 4.5D-01, -5.0D-02, -1.6D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.566925 5 C s 72 4.168612 3 C s
246 -3.942910 9 C s 354 3.511365 17 H s
190 3.335025 7 C py 132 3.019534 5 C py
248 2.896521 9 C py 334 -2.910647 15 H s
188 -2.819781 7 C s 304 -2.601987 12 H s
Vector 58 Occ=0.000000D+00 E= 1.146165D-01
MO Center= 2.4D+00, 3.6D-01, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.422735 5 C s 190 8.740088 7 C py
188 -8.132926 7 C s 72 7.803380 3 C s
354 7.710517 17 H s 132 7.154210 5 C py
217 7.049315 8 C s 334 -6.959112 15 H s
277 -6.593077 10 C py 218 -6.190687 8 C px
Vector 59 Occ=0.000000D+00 E= 1.188091D-01
MO Center= 1.1D+00, -1.1D-01, -7.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.415489 7 C s 246 -14.607195 9 C s
219 -11.744933 8 C py 364 9.867410 18 H s
277 8.559050 10 C py 275 -7.313265 10 C s
248 -6.947479 9 C py 324 -6.775217 14 H s
159 5.798066 6 C s 161 4.999841 6 C py
Vector 60 Occ=0.000000D+00 E= 1.263288D-01
MO Center= 1.6D+00, 2.3D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.832929 9 C pz 220 3.575761 8 C pz
278 2.690107 10 C pz 191 -2.439959 7 C pz
217 -1.461440 8 C s 133 -1.362859 5 C pz
162 1.356344 6 C pz 246 -1.212556 9 C s
190 -0.917342 7 C py 276 0.785244 10 C px
Vector 61 Occ=0.000000D+00 E= 1.282698D-01
MO Center= 9.8D-01, 3.7D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.997314 8 C s 188 -12.824092 7 C s
130 10.709166 5 C s 218 -8.957926 8 C px
159 -8.715130 6 C s 190 7.382729 7 C py
43 -6.756625 2 C s 246 6.577199 9 C s
73 -5.386441 3 C px 276 -5.090843 10 C px
Vector 62 Occ=0.000000D+00 E= 1.303898D-01
MO Center= 4.8D-01, -1.1D+00, 6.5D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.461934 5 C s 217 20.689321 8 C s
43 -18.409946 2 C s 246 -14.390092 9 C s
248 -11.452757 9 C py 275 -10.882180 10 C s
218 -10.416665 8 C px 72 9.537894 3 C s
219 -7.895523 8 C py 131 7.757017 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391687D-01
MO Center= 7.6D-02, -5.4D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.369421 13 H s 304 -5.140538 12 H s
217 5.001462 8 C s 133 -4.614726 5 C pz
46 -4.483748 2 C pz 75 3.085410 3 C pz
162 2.620351 6 C pz 275 -1.848545 10 C s
159 -1.660467 6 C s 190 1.580769 7 C py
Vector 64 Occ=0.000000D+00 E= 1.407797D-01
MO Center= 4.9D-02, 6.6D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.342186 8 C s 275 -13.915065 10 C s
159 -12.803210 6 C s 190 10.157359 7 C py
161 -9.143652 6 C py 189 -8.292005 7 C px
72 -8.169720 3 C s 276 -7.735422 10 C px
73 -6.751562 3 C px 324 5.832550 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486299D-01
MO Center= 3.4D-01, 1.4D+00, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.543836 2 C s 246 -21.657242 9 C s
74 16.458767 3 C py 131 15.355694 5 C px
73 14.577260 3 C px 188 13.873780 7 C s
161 13.587032 6 C py 190 -12.543062 7 C py
217 -12.320953 8 C s 324 -9.919373 14 H s
Vector 66 Occ=0.000000D+00 E= 1.568810D-01
MO Center= 1.9D-01, -1.9D-02, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.099856 5 C pz 278 -4.457974 10 C pz
75 -3.236816 3 C pz 314 2.845248 13 H s
304 -2.612931 12 H s 191 -1.761185 7 C pz
249 1.387234 9 C pz 131 1.271045 5 C px
217 -0.913623 8 C s 72 0.720191 3 C s
Vector 67 Occ=0.000000D+00 E= 1.589717D-01
MO Center= -4.0D-01, -4.8D-01, 9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.431285 2 C pz 314 -5.697935 13 H s
304 5.644427 12 H s 75 -3.943782 3 C pz
162 2.789429 6 C pz 43 1.655978 2 C s
249 1.335468 9 C pz 191 -1.324224 7 C pz
246 -1.286006 9 C s 44 1.137742 2 C px
Vector 68 Occ=0.000000D+00 E= 1.625725D-01
MO Center= -6.6D-01, -1.1D+00, 9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.994350 2 C s 246 -14.797719 9 C s
131 13.062308 5 C px 73 8.927333 3 C px
74 7.666928 3 C py 276 6.598732 10 C px
248 -6.095962 9 C py 354 -6.016102 17 H s
44 5.607965 2 C px 189 5.501978 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659919D-01
MO Center= 1.1D+00, 8.9D-01, -7.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.811924 7 C s 246 -15.761970 9 C s
217 -13.642648 8 C s 43 12.884486 2 C s
219 -12.695425 8 C py 189 9.890925 7 C px
73 7.217552 3 C px 130 -7.071745 5 C s
74 6.028346 3 C py 334 -5.676413 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706524D-01
MO Center= 4.9D-01, -4.8D-02, -6.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.703678 5 C pz 162 -4.012783 6 C pz
191 3.996101 7 C pz 220 -3.848911 8 C pz
278 -3.242390 10 C pz 249 3.138901 9 C pz
303 1.622957 12 H s 313 -1.486374 13 H s
43 -1.478426 2 C s 217 -1.465359 8 C s
Vector 71 Occ=0.000000D+00 E= 1.738356D-01
MO Center= 5.0D-01, 2.1D-01, -4.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.744362 9 C s 217 -21.082645 8 C s
43 -20.673304 2 C s 188 -16.452363 7 C s
275 15.587245 10 C s 74 -13.290628 3 C py
247 11.730427 9 C px 219 10.893384 8 C py
159 9.605264 6 C s 248 8.762027 9 C py
Vector 72 Occ=0.000000D+00 E= 1.785823D-01
MO Center= 2.7D-01, -1.4D+00, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.312044 8 C s 275 -18.442184 10 C s
159 -13.951406 6 C s 364 13.382103 18 H s
248 -12.404613 9 C py 218 -9.840827 8 C px
276 -9.430078 10 C px 277 9.014513 10 C py
130 8.851284 5 C s 354 -7.399400 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868966D-01
MO Center= -4.1D-01, 2.1D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.377778 7 C s 130 42.752958 5 C s
72 32.254705 3 C s 43 -17.271503 2 C s
132 16.220031 5 C py 276 15.318062 10 C px
248 13.123381 9 C py 277 -11.294704 10 C py
131 10.764901 5 C px 160 10.564574 6 C px
Vector 74 Occ=0.000000D+00 E= 2.000844D-01
MO Center= 2.3D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 43.272988 9 C s 188 -28.425368 7 C s
219 27.166418 8 C py 275 25.770679 10 C s
217 -22.444500 8 C s 248 19.822776 9 C py
189 -12.937448 7 C px 247 11.844518 9 C px
130 -10.350737 5 C s 72 -6.483299 3 C s
Vector 75 Occ=0.000000D+00 E= 2.088170D-01
MO Center= 7.0D-01, -9.9D-02, -2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.376934 5 C s 246 -60.444489 9 C s
72 44.331024 3 C s 131 26.952539 5 C px
43 -25.878786 2 C s 217 24.983390 8 C s
189 23.128643 7 C px 219 -22.827764 8 C py
161 22.406497 6 C py 275 -19.084006 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151504D-01
MO Center= 1.2D+00, 1.1D-01, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.123647 8 C s 159 -23.799840 6 C s
275 -16.535956 10 C s 189 -13.702751 7 C px
72 -12.292426 3 C s 188 -12.078326 7 C s
43 10.696660 2 C s 218 -8.292160 8 C px
246 7.529514 9 C s 190 6.617068 7 C py
Vector 77 Occ=0.000000D+00 E= 2.205131D-01
MO Center= -6.3D-03, -7.9D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.373401 2 C s 217 10.401557 8 C s
159 -9.418685 6 C s 131 8.541745 5 C px
188 -7.474850 7 C s 278 -5.818846 10 C pz
74 5.200243 3 C py 249 4.701752 9 C pz
191 4.295146 7 C pz 162 -4.177505 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.209866D-01
MO Center= -7.7D-02, -5.6D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 70.355560 8 C s 159 -44.074436 6 C s
131 37.059004 5 C px 188 -34.952271 7 C s
43 31.217783 2 C s 130 30.966481 5 C s
275 -28.968776 10 C s 190 15.353315 7 C py
218 -14.227340 8 C px 132 13.927400 5 C py
Vector 79 Occ=0.000000D+00 E= 2.253730D-01
MO Center= -1.8D-01, -2.3D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.676476 2 C s 131 35.123864 5 C px
74 29.125375 3 C py 188 -27.248051 7 C s
159 -26.382807 6 C s 73 22.209877 3 C px
247 17.565071 9 C px 219 16.246601 8 C py
72 14.352202 3 C s 276 13.237515 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350734D-01
MO Center= 4.4D-02, 9.9D-02, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.580654 5 C s 246 -19.945430 9 C s
72 19.307459 3 C s 43 -16.485487 2 C s
189 13.731080 7 C px 217 -13.257854 8 C s
74 -11.469815 3 C py 131 10.164729 5 C px
219 -8.853347 8 C py 159 8.218917 6 C s
Vector 81 Occ=0.000000D+00 E= 2.623301D-01
MO Center= 8.1D-01, 6.0D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.354294 8 C s 275 -21.941979 10 C s
219 -14.703652 8 C py 188 14.435216 7 C s
247 -13.207357 9 C px 190 13.054623 7 C py
246 -13.012433 9 C s 248 -12.753069 9 C py
160 -10.524695 6 C px 72 -8.872129 3 C s
Vector 82 Occ=0.000000D+00 E= 2.654527D-01
MO Center= 1.2D+00, 2.1D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.892110 7 C s 246 -28.829103 9 C s
219 -23.957316 8 C py 159 18.326149 6 C s
277 15.516168 10 C py 218 14.654207 8 C px
248 -14.139976 9 C py 189 14.055399 7 C px
247 -14.018328 9 C px 130 -13.528029 5 C s
Vector 83 Occ=0.000000D+00 E= 2.710863D-01
MO Center= 1.1D-01, 2.7D-01, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.500571 7 C s 246 -34.808055 9 C s
43 23.178322 2 C s 219 -22.641017 8 C py
217 -19.594419 8 C s 189 16.405018 7 C px
130 -15.083088 5 C s 159 11.390463 6 C s
74 8.885607 3 C py 132 -8.612296 5 C py
Vector 84 Occ=0.000000D+00 E= 2.761355D-01
MO Center= -5.6D-01, -6.8D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 47.179938 8 C s 72 -32.576833 3 C s
276 -24.692213 10 C px 188 24.037544 7 C s
73 -22.916569 3 C px 248 -22.654286 9 C py
161 -21.176829 6 C py 246 20.884440 9 C s
275 -19.241810 10 C s 130 -18.257935 5 C s
Vector 85 Occ=0.000000D+00 E= 2.826247D-01
MO Center= -1.7D+00, 1.7D-01, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.680610 9 C s 130 8.635379 5 C s
72 7.083927 3 C s 43 -5.943419 2 C s
161 5.922808 6 C py 189 4.869019 7 C px
133 4.710964 5 C pz 314 4.349449 13 H s
46 -3.852227 2 C pz 131 3.833723 5 C px
Vector 86 Occ=0.000000D+00 E= 2.842852D-01
MO Center= 7.7D-01, 2.1D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.659882 5 C s 43 -23.703010 2 C s
246 -21.334483 9 C s 217 19.811607 8 C s
72 18.840146 3 C s 161 13.656273 6 C py
218 -12.935010 8 C px 188 -11.538214 7 C s
275 -11.449617 10 C s 219 -10.109294 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891731D-01
MO Center= 1.0D+00, -2.1D-02, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.328509 2 C s 188 -15.690824 7 C s
247 15.356325 9 C px 159 -14.149838 6 C s
73 13.746583 3 C px 276 11.590776 10 C px
72 10.791602 3 C s 160 10.440372 6 C px
218 -8.985802 8 C px 354 -9.020657 17 H s
Vector 88 Occ=0.000000D+00 E= 3.023070D-01
MO Center= -1.4D+00, -7.5D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.257574 2 C s 217 -43.306227 8 C s
73 25.139038 3 C px 276 24.098351 10 C px
74 22.277981 3 C py 246 -19.576337 9 C s
72 19.152770 3 C s 131 18.476439 5 C px
160 13.626392 6 C px 275 13.240620 10 C s
Vector 89 Occ=0.000000D+00 E= 3.126144D-01
MO Center= -1.3D+00, -7.8D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 31.134301 9 C s 43 -25.160159 2 C s
72 -17.837889 3 C s 131 -17.057634 5 C px
276 -11.854395 10 C px 161 -10.103446 6 C py
74 -9.603945 3 C py 73 -9.111198 3 C px
219 8.972803 8 C py 130 -8.642429 5 C s
Vector 90 Occ=0.000000D+00 E= 3.145277D-01
MO Center= -2.5D+00, -9.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.490409 2 C pz 246 7.129812 9 C s
43 -6.556681 2 C s 72 -5.951392 3 C s
304 5.734884 12 H s 75 -5.161053 3 C pz
314 -5.050343 13 H s 131 -4.615951 5 C px
130 -4.126525 5 C s 276 -3.926001 10 C px
Vector 91 Occ=0.000000D+00 E= 3.188673D-01
MO Center= 4.9D-01, 6.3D-01, -2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -23.930269 5 C s 43 23.367476 2 C s
188 22.434961 7 C s 74 20.518629 3 C py
190 -14.352713 7 C py 132 -14.220263 5 C py
72 -11.894874 3 C s 248 -11.090073 9 C py
218 10.630555 8 C px 73 8.708804 3 C px
Vector 92 Occ=0.000000D+00 E= 3.241540D-01
MO Center= -7.4D-01, -2.3D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.130556 5 C s 131 16.770872 5 C px
72 16.114688 3 C s 188 -15.747070 7 C s
246 -15.431134 9 C s 74 11.850746 3 C py
159 -9.149474 6 C s 161 8.429702 6 C py
276 7.900504 10 C px 160 7.594485 6 C px
Vector 93 Occ=0.000000D+00 E= 3.327323D-01
MO Center= 1.2D+00, 7.1D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.884299 7 C s 248 -23.334395 9 C py
246 -21.531985 9 C s 275 -14.699925 10 C s
190 -13.864678 7 C py 219 -13.469287 8 C py
277 12.944600 10 C py 217 12.604303 8 C s
161 11.323454 6 C py 160 -11.101036 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388492D-01
MO Center= 8.6D-01, 7.9D-01, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.534942 8 C s 159 -24.374414 6 C s
218 -21.056498 8 C px 275 -20.402311 10 C s
72 -18.541820 3 C s 276 -17.466880 10 C px
43 12.644866 2 C s 160 -12.317151 6 C px
190 11.881840 7 C py 189 -10.434430 7 C px
Vector 95 Occ=0.000000D+00 E= 3.523377D-01
MO Center= -7.8D-02, 1.6D-01, 8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.496464 2 C s 74 26.147344 3 C py
217 -24.845846 8 C s 130 -22.816109 5 C s
73 20.933643 3 C px 161 14.600070 6 C py
132 -14.424307 5 C py 276 13.785666 10 C px
190 -13.446541 7 C py 188 12.882340 7 C s
Vector 96 Occ=0.000000D+00 E= 3.687661D-01
MO Center= -1.3D+00, -7.3D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.959351 8 C s 72 -25.018317 3 C s
276 -18.946660 10 C px 43 -17.292323 2 C s
74 -17.176742 3 C py 160 -16.520597 6 C px
73 -16.226630 3 C px 275 -14.601829 10 C s
188 13.098852 7 C s 161 -12.417928 6 C py
Vector 97 Occ=0.000000D+00 E= 3.760551D-01
MO Center= 3.9D-02, -9.2D-02, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.259671 8 C s 159 -10.246388 6 C s
190 7.655193 7 C py 275 -7.300495 10 C s
276 -6.913345 10 C px 188 -6.637905 7 C s
131 6.455660 5 C px 130 6.317086 5 C s
248 -5.873055 9 C py 68 5.609821 3 C s
Vector 98 Occ=0.000000D+00 E= 4.032460D-01
MO Center= -2.6D-01, -1.2D-02, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.359535 5 C s 246 -29.477066 9 C s
72 21.754220 3 C s 131 20.490567 5 C px
217 15.816965 8 C s 188 -13.204805 7 C s
159 -12.678922 6 C s 14 11.060346 1 O s
161 10.358210 6 C py 73 10.074034 3 C px
Vector 99 Occ=0.000000D+00 E= 4.106082D-01
MO Center= -7.5D-02, -4.6D-01, 8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.007746 2 C s 131 23.049585 5 C px
217 14.383388 8 C s 74 14.138837 3 C py
159 -13.641007 6 C s 246 -12.400246 9 C s
14 -10.512900 1 O s 364 9.506777 18 H s
271 -8.835680 10 C s 275 -8.867471 10 C s
Vector 100 Occ=0.000000D+00 E= 4.146691D-01
MO Center= -1.4D+00, -1.4D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.070515 2 C s 130 -33.264467 5 C s
72 -24.185986 3 C s 188 16.904216 7 C s
246 12.917525 9 C s 161 -12.272816 6 C py
74 11.680827 3 C py 73 10.545856 3 C px
189 -8.790278 7 C px 160 -8.076955 6 C px
Vector 101 Occ=0.000000D+00 E= 4.356552D-01
MO Center= 1.5D+00, 4.9D-01, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.544959 7 C s 72 10.109894 3 C s
217 -10.050677 8 C s 130 7.409098 5 C s
275 7.045131 10 C s 276 6.901423 10 C px
242 -6.003573 9 C s 160 5.970967 6 C px
248 4.759783 9 C py 155 4.728601 6 C s
Vector 102 Occ=0.000000D+00 E= 4.369189D-01
MO Center= 1.8D+00, 5.8D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.436555 2 C s 217 -13.609225 8 C s
276 10.888189 10 C px 74 8.976695 3 C py
131 7.865886 5 C px 73 7.559548 3 C px
246 -7.434939 9 C s 72 6.163814 3 C s
218 5.997001 8 C px 160 5.556214 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401693D-01
MO Center= 1.1D+00, 3.6D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.043430 5 C pz 217 -1.995571 8 C s
278 -1.210047 10 C pz 75 -1.160380 3 C pz
72 1.122854 3 C s 126 0.966625 5 C s
276 0.966187 10 C px 162 -0.950742 6 C pz
275 0.850302 10 C s 160 0.773907 6 C px
Vector 104 Occ=0.000000D+00 E= 4.571781D-01
MO Center= 3.1D-01, 1.5D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.653847 8 C s 131 11.196166 5 C px
246 -9.585583 9 C s 101 7.272305 4 O s
275 -6.517074 10 C s 132 6.345210 5 C py
130 6.186987 5 C s 74 -6.014586 3 C py
14 -5.469232 1 O s 155 -5.460300 6 C s
Vector 105 Occ=0.000000D+00 E= 4.671693D-01
MO Center= -1.3D+00, -1.2D+00, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.437466 2 C pz 304 3.889625 12 H s
314 -3.745491 13 H s 313 -2.853124 13 H s
43 2.826600 2 C s 130 -2.786296 5 C s
217 -2.583801 8 C s 303 2.327933 12 H s
75 -1.796523 3 C pz 246 1.530305 9 C s
Vector 106 Occ=0.000000D+00 E= 4.733422D-01
MO Center= 5.0D-02, 7.8D-03, 1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.793135 5 C s 43 -14.349407 2 C s
246 -13.579535 9 C s 72 11.925887 3 C s
189 7.667518 7 C px 161 7.013646 6 C py
219 -6.795209 8 C py 184 5.620314 7 C s
68 -5.384540 3 C s 14 4.874425 1 O s
Vector 107 Occ=0.000000D+00 E= 4.845848D-01
MO Center= 6.1D-01, 4.6D-01, -4.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.056444 5 C s 43 -24.871136 2 C s
72 20.982486 3 C s 188 -16.483076 7 C s
246 -9.910042 9 C s 160 9.475360 6 C px
189 9.252226 7 C px 74 -8.144819 3 C py
277 -7.841822 10 C py 161 6.498719 6 C py
Vector 108 Occ=0.000000D+00 E= 4.930565D-01
MO Center= 7.3D-02, 4.1D-02, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.330803 8 C s 43 -16.743328 2 C s
275 -15.581397 10 C s 131 -11.068272 5 C px
74 -10.807600 3 C py 68 -10.697445 3 C s
248 -10.440348 9 C py 276 -9.988922 10 C px
271 7.648863 10 C s 72 -7.581333 3 C s
Vector 109 Occ=0.000000D+00 E= 5.007476D-01
MO Center= -1.1D-01, -7.8D-01, -6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.399918 9 C s 217 3.728762 8 C s
271 3.709057 10 C s 72 -3.574290 3 C s
74 -3.207605 3 C py 43 -2.963686 2 C s
242 -2.850420 9 C s 161 -2.738956 6 C py
131 -2.601924 5 C px 218 -1.965104 8 C px
Vector 110 Occ=0.000000D+00 E= 5.027040D-01
MO Center= 1.1D+00, -3.3D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.576805 10 C s 242 9.130793 9 C s
246 -7.435397 9 C s 188 4.716360 7 C s
218 4.441637 8 C px 132 -4.364568 5 C py
213 -4.324464 8 C s 190 -3.808750 7 C py
247 -3.718301 9 C px 74 3.676431 3 C py
Vector 111 Occ=0.000000D+00 E= 5.145270D-01
MO Center= 9.1D-01, 6.2D-01, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.341987 7 C s 43 17.359662 2 C s
130 -13.989117 5 C s 74 9.590675 3 C py
184 -7.306752 7 C s 132 -7.195711 5 C py
213 6.974778 8 C s 248 -6.806403 9 C py
246 -6.771516 9 C s 217 -6.030525 8 C s
Vector 112 Occ=0.000000D+00 E= 5.156955D-01
MO Center= 2.2D+00, 4.1D-01, -1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.633386 7 C s 43 4.579041 2 C s
130 -3.412593 5 C s 248 -2.247337 9 C py
74 2.108539 3 C py 39 2.081699 2 C s
184 -1.841613 7 C s 213 1.809187 8 C s
246 -1.708625 9 C s 219 -1.693752 8 C py
Vector 113 Occ=0.000000D+00 E= 5.195719D-01
MO Center= -7.1D-01, -1.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.591255 8 C s 188 -12.968230 7 C s
39 11.684982 2 C s 130 10.947973 5 C s
131 8.934613 5 C px 132 8.553804 5 C py
73 -6.519922 3 C px 74 -6.539892 3 C py
246 6.053379 9 C s 160 -5.463142 6 C px
Vector 114 Occ=0.000000D+00 E= 5.257814D-01
MO Center= 1.1D+00, 5.0D-01, -6.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.440881 8 C s 133 1.518509 5 C pz
188 1.252981 7 C s 72 -1.223638 3 C s
74 -1.099048 3 C py 275 -1.102982 10 C s
73 -1.065100 3 C px 160 -1.061885 6 C px
248 -1.054074 9 C py 276 -1.039263 10 C px
Vector 115 Occ=0.000000D+00 E= 5.599042D-01
MO Center= -2.0D-01, -6.3D-01, -4.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 3.344689 12 H s 46 2.947002 2 C pz
42 2.927791 2 C pz 75 -2.747041 3 C pz
313 -2.326236 13 H s 188 -1.974855 7 C s
43 -1.609139 2 C s 246 1.335843 9 C s
314 -1.259627 13 H s 39 -1.230804 2 C s
Vector 116 Occ=0.000000D+00 E= 5.612096D-01
MO Center= -3.5D-01, -5.8D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.294826 2 C s 188 8.962847 7 C s
130 -7.048412 5 C s 217 6.306823 8 C s
72 -6.273044 3 C s 39 5.965533 2 C s
160 -5.837408 6 C px 68 5.456453 3 C s
155 -4.886365 6 C s 184 4.562925 7 C s
Vector 117 Occ=0.000000D+00 E= 5.712958D-01
MO Center= 2.6D-01, 9.0D-02, 1.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.594223 5 C pz 304 2.056158 12 H s
46 1.959163 2 C pz 314 -1.883710 13 H s
75 -1.778233 3 C pz 42 -1.586907 2 C pz
278 -1.408798 10 C pz 249 1.317927 9 C pz
43 -1.125335 2 C s 158 -0.983773 6 C pz
Vector 118 Occ=0.000000D+00 E= 5.848828D-01
MO Center= -7.3D-01, -1.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.735642 9 C s 72 20.961618 3 C s
217 -19.966941 8 C s 43 -17.575613 2 C s
130 17.047110 5 C s 159 14.043465 6 C s
189 14.001245 7 C px 161 11.970124 6 C py
219 -10.305280 8 C py 190 -8.971467 7 C py
Vector 119 Occ=0.000000D+00 E= 5.917663D-01
MO Center= 1.1D+00, 3.6D-01, -6.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.267007 2 C pz 133 1.880186 5 C pz
246 1.785177 9 C s 220 1.631580 8 C pz
216 -1.530266 8 C pz 72 -1.312968 3 C s
313 -1.210936 13 H s 303 1.119309 12 H s
71 -1.069172 3 C pz 130 -1.045508 5 C s
Vector 120 Occ=0.000000D+00 E= 6.066465D-01
MO Center= 1.3D+00, 1.6D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.326200 8 C s 43 -17.274564 2 C s
213 -13.342571 8 C s 242 11.376265 9 C s
276 -10.782566 10 C px 275 -9.817696 10 C s
184 8.813069 7 C s 248 -8.077532 9 C py
72 -7.931696 3 C s 271 -7.815691 10 C s
Vector 121 Occ=0.000000D+00 E= 6.091846D-01
MO Center= 7.8D-01, -9.2D-03, -1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.584800 8 C s 213 -5.323306 8 C s
275 -5.094445 10 C s 242 4.765190 9 C s
130 4.246770 5 C s 43 -3.968384 2 C s
246 -3.492230 9 C s 248 -3.332418 9 C py
159 -2.818982 6 C s 219 -2.487057 8 C py
Vector 122 Occ=0.000000D+00 E= 6.166099D-01
MO Center= -1.3D+00, -1.0D+00, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 29.547582 9 C s 72 -19.140018 3 C s
130 -18.179518 5 C s 131 -16.853572 5 C px
43 -13.629134 2 C s 73 -13.037792 3 C px
159 11.393829 6 C s 161 -10.983636 6 C py
74 -10.574078 3 C py 276 -10.316046 10 C px
Vector 123 Occ=0.000000D+00 E= 6.204188D-01
MO Center= 1.1D+00, 2.3D-01, -8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.518811 8 C s 130 15.833863 5 C s
131 15.768243 5 C px 159 -15.641876 6 C s
275 -14.353470 10 C s 68 12.220717 3 C s
188 -11.836695 7 C s 248 -11.348899 9 C py
242 9.897554 9 C s 276 -8.166648 10 C px
Vector 124 Occ=0.000000D+00 E= 6.273368D-01
MO Center= 3.6D-01, -4.2D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.428101 2 C s 39 12.828590 2 C s
74 11.401748 3 C py 73 10.759754 3 C px
217 -8.498830 8 C s 184 -7.967792 7 C s
277 -7.985633 10 C py 247 7.264858 9 C px
130 -7.217345 5 C s 159 -7.047415 6 C s
Vector 125 Occ=0.000000D+00 E= 6.289389D-01
MO Center= 2.3D-01, -2.9D-01, 9.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.481131 2 C s 217 -6.926812 8 C s
39 5.994239 2 C s 130 -5.879321 5 C s
73 5.104184 3 C px 184 -5.012057 7 C s
74 4.907661 3 C py 242 3.515280 9 C s
155 3.166525 6 C s 277 -3.175533 10 C py
Vector 126 Occ=0.000000D+00 E= 6.325075D-01
MO Center= 1.3D+00, 3.1D-01, -5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.486465 2 C s 217 24.516412 8 C s
159 -24.285053 6 C s 131 16.195038 5 C px
188 -15.743899 7 C s 213 -15.244528 8 C s
275 -12.059306 10 C s 246 -11.485810 9 C s
74 11.401740 3 C py 39 11.180279 2 C s
Vector 127 Occ=0.000000D+00 E= 6.397133D-01
MO Center= 1.0D+00, 4.0D-01, -5.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.909186 7 C s 133 3.405398 5 C pz
278 -2.890361 10 C pz 162 -2.776460 6 C pz
249 2.613846 9 C pz 220 -2.513979 8 C pz
219 -2.419673 8 C py 246 -2.420094 9 C s
191 2.216338 7 C pz 159 2.009177 6 C s
Vector 128 Occ=0.000000D+00 E= 6.425388D-01
MO Center= 1.3D+00, 2.6D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.670494 7 C s 219 -16.170686 8 C py
247 -14.651554 9 C px 130 -13.358860 5 C s
246 -11.060949 9 C s 72 -10.903005 3 C s
159 10.466610 6 C s 155 8.990147 6 C s
275 -8.904825 10 C s 277 8.208922 10 C py
Vector 129 Occ=0.000000D+00 E= 6.594860D-01
MO Center= 1.5D-01, -2.3D-01, 6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.311391 2 C s 131 18.281905 5 C px
159 -10.929990 6 C s 74 9.166484 3 C py
68 -8.953093 3 C s 73 8.355488 3 C px
213 7.445555 8 C s 246 -7.420407 9 C s
184 6.787093 7 C s 39 6.629286 2 C s
Vector 130 Occ=0.000000D+00 E= 6.637828D-01
MO Center= 1.1D+00, 3.2D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.028596 5 C s 43 -4.232187 2 C s
188 -4.112562 7 C s 217 3.031835 8 C s
72 2.245664 3 C s 277 -2.182121 10 C py
132 1.668456 5 C py 218 -1.664921 8 C px
190 1.545078 7 C py 159 -1.303763 6 C s
Vector 131 Occ=0.000000D+00 E= 6.711624D-01
MO Center= 9.3D-01, 3.3D-01, -4.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.754008 8 C s 130 8.098554 5 C s
246 -6.507884 9 C s 275 -5.561535 10 C s
131 4.588630 5 C px 218 -4.202678 8 C px
248 -4.071652 9 C py 159 -3.715201 6 C s
72 3.519057 3 C s 161 3.342623 6 C py
Vector 132 Occ=0.000000D+00 E= 6.714901D-01
MO Center= 1.6D+00, 1.2D+00, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 55.309542 8 C s 130 48.106155 5 C s
188 -27.554899 7 C s 218 -23.219830 8 C px
275 -23.309643 10 C s 43 -22.162940 2 C s
131 20.405193 5 C px 159 -20.494282 6 C s
246 -17.754452 9 C s 72 15.855506 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754071D-01
MO Center= 9.9D-01, 1.5D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.005703 8 C s 246 -13.255955 9 C s
248 -11.824364 9 C py 242 11.374938 9 C s
275 -10.786357 10 C s 184 -9.640631 7 C s
131 8.603547 5 C px 219 -6.816132 8 C py
276 -6.336657 10 C px 130 6.109685 5 C s
Vector 134 Occ=0.000000D+00 E= 6.775566D-01
MO Center= 7.8D-01, 8.8D-01, -2.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.440501 9 C s 43 -22.212495 2 C s
188 -22.062689 7 C s 190 19.093898 7 C py
161 -17.334285 6 C py 248 14.288394 9 C py
132 13.167574 5 C py 74 -12.919025 3 C py
277 -12.966579 10 C py 131 -9.621864 5 C px
Vector 135 Occ=0.000000D+00 E= 6.916311D-01
MO Center= 5.9D-01, 1.7D-01, 1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.896449 2 C s 71 -1.326751 3 C pz
130 -1.240310 5 C s 42 0.862640 2 C pz
68 -0.799592 3 C s 72 -0.740930 3 C s
129 0.665721 5 C pz 101 0.561855 4 O s
55 0.555930 2 C dxz 161 -0.529303 6 C py
Vector 136 Occ=0.000000D+00 E= 7.072768D-01
MO Center= 2.6D-01, 1.8D-01, 2.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.125422 2 C s 74 11.937039 3 C py
271 -8.650484 10 C s 131 8.355947 5 C px
155 8.020520 6 C s 159 -7.930917 6 C s
73 7.290705 3 C px 130 -5.773466 5 C s
126 -5.564641 5 C s 132 -5.525789 5 C py
Vector 137 Occ=0.000000D+00 E= 7.145698D-01
MO Center= 6.1D-01, 1.1D-01, -2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.771213 9 C s 131 -11.736069 5 C px
126 9.591646 5 C s 39 -9.285739 2 C s
242 -8.177649 9 C s 72 -7.382613 3 C s
43 -7.172823 2 C s 248 6.378920 9 C py
130 -6.108639 5 C s 155 5.936601 6 C s
Vector 138 Occ=0.000000D+00 E= 7.313378D-01
MO Center= -3.0D-01, -2.1D-01, 5.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.400803 3 C s 126 -14.524517 5 C s
39 -10.554155 2 C s 271 10.162594 10 C s
188 -7.960714 7 C s 14 7.351484 1 O s
217 7.237400 8 C s 130 6.329399 5 C s
184 6.352222 7 C s 213 -5.432172 8 C s
Vector 139 Occ=0.000000D+00 E= 7.423397D-01
MO Center= 6.1D-01, 1.6D-01, -5.9D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.807990 8 C s 46 1.774465 2 C pz
129 1.645401 5 C pz 42 1.578742 2 C pz
133 -1.445872 5 C pz 71 -1.315021 3 C pz
126 1.296099 5 C s 303 1.238774 12 H s
304 1.241004 12 H s 314 -1.244017 13 H s
Vector 140 Occ=0.000000D+00 E= 7.662196D-01
MO Center= 8.0D-02, 5.7D-02, 4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.930103 9 C s 43 -2.249819 2 C s
217 2.110945 8 C s 188 -1.973404 7 C s
39 1.885948 2 C s 184 1.555608 7 C s
155 -1.522007 6 C s 74 -1.389416 3 C py
73 -1.289112 3 C px 42 1.197855 2 C pz
Vector 141 Occ=0.000000D+00 E= 7.707987D-01
MO Center= 1.6D+00, 5.6D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.147104 6 C s 184 -13.962734 7 C s
271 13.853880 10 C s 126 -12.674257 5 C s
213 11.588995 8 C s 242 -11.401212 9 C s
218 -5.407220 8 C px 127 -5.090863 5 C px
214 -4.943038 8 C px 275 -4.929631 10 C s
Vector 142 Occ=0.000000D+00 E= 7.790695D-01
MO Center= 1.4D+00, 2.1D-01, -9.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.635643 9 C s 188 -12.948369 7 C s
39 9.174306 2 C s 215 -8.186174 8 C py
217 7.620709 8 C s 219 7.585325 8 C py
185 7.510009 7 C px 242 -7.538683 9 C s
190 7.053022 7 C py 43 -6.679326 2 C s
Vector 143 Occ=0.000000D+00 E= 7.910153D-01
MO Center= 8.5D-01, 2.1D-01, -3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -14.937027 8 C s 72 14.344079 3 C s
130 11.210611 5 C s 39 -11.105065 2 C s
188 -9.797236 7 C s 276 8.889001 10 C px
161 7.610770 6 C py 246 -7.437692 9 C s
275 6.689508 10 C s 160 6.619030 6 C px
Vector 144 Occ=0.000000D+00 E= 8.003528D-01
MO Center= -5.1D-01, -1.8D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.539715 2 C s 217 -2.306558 8 C s
188 -2.161284 7 C s 74 2.106303 3 C py
73 1.697992 3 C px 185 1.636473 7 C px
219 1.627350 8 C py 39 -1.534707 2 C s
272 -1.433476 10 C px 155 1.418364 6 C s
Vector 145 Occ=0.000000D+00 E= 8.116418D-01
MO Center= -3.5D-01, -2.3D-03, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.912578 2 C s 39 9.773888 2 C s
217 7.251838 8 C s 74 -6.472858 3 C py
271 6.391593 10 C s 70 5.545369 3 C py
188 5.436638 7 C s 73 -5.329353 3 C px
185 -4.503365 7 C px 276 -4.500044 10 C px
Vector 146 Occ=0.000000D+00 E= 8.514098D-01
MO Center= -3.4D-02, -3.3D-01, 5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.818279 5 C py 272 -8.985714 10 C px
43 8.715220 2 C s 39 8.078215 2 C s
130 -8.038113 5 C s 155 -7.415625 6 C s
14 -5.627224 1 O s 242 5.519326 9 C s
156 5.366735 6 C px 188 4.820002 7 C s
Vector 147 Occ=0.000000D+00 E= 8.661828D-01
MO Center= 7.4D-01, -5.9D-02, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.230916 8 C s 126 19.457039 5 C s
39 18.199052 2 C s 68 -15.260598 3 C s
43 -9.915098 2 C s 276 -9.889894 10 C px
73 -9.004933 3 C px 74 -8.121264 3 C py
160 -7.152755 6 C px 248 -7.002004 9 C py
Vector 148 Occ=0.000000D+00 E= 9.239245D-01
MO Center= 8.6D-02, -4.4D-01, 6.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.531460 5 C s 133 -1.150285 5 C pz
69 -1.075382 3 C px 274 -0.970274 10 C pz
86 -0.945783 3 C dyz 68 -0.929649 3 C s
278 0.905411 10 C pz 129 0.850273 5 C pz
245 0.824487 9 C pz 84 -0.655477 3 C dxz
Vector 149 Occ=0.000000D+00 E= 9.337280D-01
MO Center= 1.4D+00, 5.1D-01, -1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.188845 10 C s 155 -9.812624 6 C s
128 7.582719 5 C py 273 7.582595 10 C py
186 -7.423666 7 C py 157 7.223059 6 C py
244 -5.643599 9 C py 242 -5.179402 9 C s
246 -4.983624 9 C s 184 4.943793 7 C s
Vector 150 Occ=0.000000D+00 E= 9.421137D-01
MO Center= -3.9D-01, -2.6D-01, 9.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.930326 5 C py 155 -12.159932 6 C s
271 12.100697 10 C s 70 -7.597157 3 C py
217 -6.500626 8 C s 246 -6.006347 9 C s
72 5.864396 3 C s 101 5.694478 4 O s
131 5.227897 5 C px 39 -4.968700 2 C s
Vector 151 Occ=0.000000D+00 E= 9.430047D-01
MO Center= 7.6D-01, -5.3D-02, -4.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.185570 5 C py 155 -1.990782 6 C s
271 1.594960 10 C s 46 1.370936 2 C pz
304 1.242101 12 H s 274 -1.206474 10 C pz
42 1.195637 2 C pz 314 -0.991788 13 H s
69 0.964827 3 C px 70 -0.879667 3 C py
Vector 152 Occ=0.000000D+00 E= 9.564405D-01
MO Center= 2.2D-02, 3.2D-02, 3.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.744693 5 C s 246 -11.819753 9 C s
131 10.430082 5 C px 72 9.642990 3 C s
68 -7.980111 3 C s 188 -7.289538 7 C s
127 -7.036441 5 C px 242 -6.277997 9 C s
271 5.352742 10 C s 69 -5.153181 3 C px
Vector 153 Occ=0.000000D+00 E= 9.838087D-01
MO Center= 2.3D-02, -1.7D-01, 6.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.773627 10 C s 213 7.967947 8 C s
188 -6.824035 7 C s 242 -6.856150 9 C s
126 6.398713 5 C s 128 6.119586 5 C py
39 -5.425832 2 C s 214 -5.359012 8 C px
277 -4.910282 10 C py 132 4.437433 5 C py
Vector 154 Occ=0.000000D+00 E= 9.963051D-01
MO Center= -3.0D-01, -6.4D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.809007 2 C s 242 2.451822 9 C s
217 -2.402884 8 C s 213 -2.169894 8 C s
42 2.143769 2 C pz 276 2.045046 10 C px
131 1.851315 5 C px 39 1.549103 2 C s
214 1.523729 8 C px 72 1.511991 3 C s
Vector 155 Occ=0.000000D+00 E= 1.003715D+00
MO Center= 1.1D-01, -7.7D-02, -4.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.096151 5 C px 39 5.972128 2 C s
68 -5.775851 3 C s 43 5.654790 2 C s
132 5.623559 5 C py 242 5.376679 9 C s
213 -4.636569 8 C s 155 -4.410097 6 C s
188 -4.101932 7 C s 101 3.907439 4 O s
Vector 156 Occ=0.000000D+00 E= 1.007941D+00
MO Center= 9.6D-01, 2.7D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.896784 5 C pz 158 -1.333412 6 C pz
216 1.233443 8 C pz 287 1.045891 10 C dxz
213 -1.001962 8 C s 245 -0.959627 9 C pz
200 -0.925895 7 C dxz 242 0.895200 9 C s
173 0.857921 6 C dyz 214 0.811144 8 C px
Vector 157 Occ=0.000000D+00 E= 1.037563D+00
MO Center= -5.7D-02, 3.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.914166 2 C s 43 7.564216 2 C s
128 -7.319451 5 C py 70 6.339736 3 C py
155 5.992495 6 C s 127 5.885908 5 C px
271 -5.596709 10 C s 72 5.537013 3 C s
246 -5.389439 9 C s 217 -4.918528 8 C s
Vector 158 Occ=0.000000D+00 E= 1.039347D+00
MO Center= -1.9D-01, 3.2D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.465376 2 C s 43 7.922154 2 C s
128 -7.577232 5 C py 70 6.616405 3 C py
127 6.263182 5 C px 271 -6.031301 10 C s
155 5.905671 6 C s 246 -5.378449 9 C s
72 5.318421 3 C s 73 4.812613 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056838D+00
MO Center= 8.8D-01, -4.0D-01, -6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.803731 10 C pz 245 1.701259 9 C pz
130 1.515886 5 C s 43 -1.483602 2 C s
129 1.452716 5 C pz 39 -1.280166 2 C s
271 1.266774 10 C s 216 -1.100104 8 C pz
213 0.957938 8 C s 231 0.908547 8 C dyz
Vector 160 Occ=0.000000D+00 E= 1.074095D+00
MO Center= -3.9D-01, -4.2D-01, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.337028 5 C s 155 -7.468000 6 C s
43 6.774340 2 C s 130 -5.844918 5 C s
213 -5.630294 8 C s 68 -5.261088 3 C s
72 -5.221034 3 C s 39 3.790882 2 C s
271 -3.414899 10 C s 246 3.291100 9 C s
Vector 161 Occ=0.000000D+00 E= 1.075865D+00
MO Center= 3.8D-01, 5.9D-03, -4.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.645595 5 C s 68 -8.004915 3 C s
155 -7.379629 6 C s 43 7.299551 2 C s
39 6.537043 2 C s 213 -5.470981 8 C s
159 -4.050418 6 C s 217 3.820068 8 C s
271 -3.831817 10 C s 131 2.708835 5 C px
Vector 162 Occ=0.000000D+00 E= 1.079158D+00
MO Center= -8.8D-01, -2.1D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.779123 5 C s 72 19.692645 3 C s
242 -14.732526 9 C s 246 -14.227653 9 C s
188 -13.000967 7 C s 184 -11.418796 7 C s
213 10.248270 8 C s 155 9.230125 6 C s
271 8.852976 10 C s 161 8.673890 6 C py
Vector 163 Occ=0.000000D+00 E= 1.099741D+00
MO Center= 1.1D+00, -7.6D-02, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.463584 10 C s 155 9.525831 6 C s
128 -7.920261 5 C py 242 6.595516 9 C s
72 6.541458 3 C s 217 -5.147220 8 C s
130 4.767213 5 C s 184 -4.536347 7 C s
157 -4.146972 6 C py 70 4.120441 3 C py
Vector 164 Occ=0.000000D+00 E= 1.103972D+00
MO Center= -4.9D-01, -1.9D-01, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.994736 2 C s 127 10.808150 5 C px
68 10.324624 3 C s 126 -9.096682 5 C s
131 8.062484 5 C px 39 7.953048 2 C s
69 7.901475 3 C px 14 -6.011130 1 O s
271 -4.937998 10 C s 74 4.262215 3 C py
Vector 165 Occ=0.000000D+00 E= 1.107799D+00
MO Center= 2.4D-01, 7.8D-02, -4.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.352044 2 C s 127 5.417914 5 C px
271 -4.966006 10 C s 131 4.514180 5 C px
39 4.386759 2 C s 68 4.175063 3 C s
126 -3.290039 5 C s 69 3.270520 3 C px
246 -3.003902 9 C s 242 2.785419 9 C s
Vector 166 Occ=0.000000D+00 E= 1.120873D+00
MO Center= -7.0D-01, 4.5D-01, 6.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 20.712900 10 C s 127 -18.756153 5 C px
155 17.714966 6 C s 68 -15.938007 3 C s
213 15.104837 8 C s 242 -15.068669 9 C s
43 -14.374731 2 C s 184 -12.230324 7 C s
74 -11.304463 3 C py 246 11.324466 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126722D+00
MO Center= -9.4D-01, 3.8D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.607644 6 C s 242 -5.393965 9 C s
184 -5.212321 7 C s 213 5.167401 8 C s
271 5.174026 10 C s 43 -4.445674 2 C s
127 -4.236507 5 C px 68 -3.645500 3 C s
126 -3.612359 5 C s 74 -3.355963 3 C py
Vector 168 Occ=0.000000D+00 E= 1.135579D+00
MO Center= 3.0D-01, 3.7D-02, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.683311 9 C s 126 23.591271 5 C s
155 -23.488505 6 C s 184 23.255827 7 C s
213 -21.234998 8 C s 271 -14.756142 10 C s
186 -10.536403 7 C py 214 10.361866 8 C px
217 -10.405635 8 C s 243 -8.081598 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151993D+00
MO Center= -1.2D+00, -2.9D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -1.820790 5 C pz 68 1.749556 3 C s
126 -1.635920 5 C s 127 1.627686 5 C px
217 1.529301 8 C s 69 1.409372 3 C px
304 1.404447 12 H s 46 1.396273 2 C pz
314 -1.364874 13 H s 13 1.202639 1 O pz
Vector 170 Occ=0.000000D+00 E= 1.153604D+00
MO Center= -1.2D+00, -6.5D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.879428 2 C s 184 -19.655618 7 C s
213 18.420336 8 C s 155 18.191872 6 C s
242 -16.505026 9 C s 271 15.758130 10 C s
130 -14.400877 5 C s 126 -11.839514 5 C s
127 -8.696933 5 C px 186 8.529295 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162617D+00
MO Center= -1.7D-01, 7.9D-02, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.165610 10 C s 126 -14.782200 5 C s
184 -13.496799 7 C s 68 11.772088 3 C s
155 10.819251 6 C s 242 -10.503176 9 C s
213 9.110231 8 C s 273 8.204181 10 C py
217 -8.097207 8 C s 188 7.301894 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175175D+00
MO Center= 9.9D-01, -3.5D-01, -5.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.872294 8 C s 43 -10.719957 2 C s
276 -8.174101 10 C px 74 -7.760471 3 C py
275 -7.085493 10 C s 73 -7.045249 3 C px
155 -6.590679 6 C s 72 -6.554490 3 C s
184 -5.878905 7 C s 242 5.578455 9 C s
Vector 173 Occ=0.000000D+00 E= 1.179455D+00
MO Center= -8.0D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.732135 5 C s 271 -18.581709 10 C s
184 16.322259 7 C s 155 -14.438075 6 C s
213 -14.107824 8 C s 39 -12.684448 2 C s
127 10.525284 5 C px 242 10.075359 9 C s
273 -9.012941 10 C py 186 -6.351059 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203218D+00
MO Center= 3.0D-01, 4.5D-01, 2.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.770669 7 C s 271 -16.821728 10 C s
127 12.927853 5 C px 68 12.662694 3 C s
130 12.651226 5 C s 242 12.548086 9 C s
155 -11.349637 6 C s 188 -10.723332 7 C s
156 -9.495395 6 C px 72 8.381073 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219594D+00
MO Center= -1.5D+00, -9.0D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.931016 2 C pz 126 2.714686 5 C s
246 2.388730 9 C s 57 2.331667 2 C dyz
130 -2.041962 5 C s 213 -2.047151 8 C s
314 -2.025253 13 H s 304 1.946628 12 H s
155 1.602739 6 C s 13 1.541987 1 O pz
Vector 176 Occ=0.000000D+00 E= 1.221871D+00
MO Center= -1.6D-01, 3.6D-01, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.740869 6 C s 246 10.653786 9 C s
217 -9.046575 8 C s 130 -8.863860 5 C s
68 -7.833240 3 C s 184 7.502846 7 C s
128 -7.185073 5 C py 219 6.947715 8 C py
126 6.797283 5 C s 39 6.253170 2 C s
Vector 177 Occ=0.000000D+00 E= 1.225221D+00
MO Center= 4.5D-01, -7.7D-02, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.184914 8 C s 126 -18.547437 5 C s
242 -10.680063 9 C s 43 10.434277 2 C s
244 -7.730153 9 C py 184 -7.422572 7 C s
214 -6.812535 8 C px 155 5.674627 6 C s
186 5.574635 7 C py 271 5.512754 10 C s
Vector 178 Occ=0.000000D+00 E= 1.246581D+00
MO Center= -3.6D-01, -5.4D-01, 6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.793593 2 C s 130 -1.633961 5 C s
55 1.526351 2 C dxz 42 1.510674 2 C pz
213 1.437469 8 C s 57 1.423260 2 C dyz
242 -1.408377 9 C s 200 -1.380341 7 C dxz
287 -1.169357 10 C dxz 72 -1.015595 3 C s
Vector 179 Occ=0.000000D+00 E= 1.254954D+00
MO Center= 7.4D-02, -2.4D-02, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.764140 2 C s 246 8.495476 9 C s
68 8.004837 3 C s 72 -6.780658 3 C s
159 -6.788567 6 C s 189 -6.726717 7 C px
217 6.729962 8 C s 219 6.115143 8 C py
242 -6.061324 9 C s 74 5.699321 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258405D+00
MO Center= -2.4D-01, -5.8D-02, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.791976 8 C s 184 -8.256142 7 C s
39 7.998592 2 C s 43 7.994738 2 C s
68 7.528225 3 C s 275 -6.586258 10 C s
131 6.178578 5 C px 242 -5.645722 9 C s
159 -5.525908 6 C s 156 4.826498 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286370D+00
MO Center= 7.2D-01, 2.0D-01, -7.7D-07, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.807001 2 C s 126 10.692988 5 C s
217 -8.957606 8 C s 271 -8.393082 10 C s
68 -7.531355 3 C s 74 6.895453 3 C py
246 -6.797245 9 C s 242 6.470299 9 C s
73 5.979735 3 C px 244 5.826832 9 C py
Vector 182 Occ=0.000000D+00 E= 1.290387D+00
MO Center= 6.6D-01, 7.4D-02, -5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.836863 5 C s 217 -3.634291 8 C s
271 -2.692654 10 C s 242 2.052365 9 C s
43 1.740005 2 C s 46 1.587499 2 C pz
42 -1.487727 2 C pz 74 1.477254 3 C py
68 -1.419180 3 C s 144 -1.425792 5 C dyz
Vector 183 Occ=0.000000D+00 E= 1.300286D+00
MO Center= 3.2D-01, 3.5D-01, 8.8D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.424829 5 C s 271 -17.527875 10 C s
68 14.230199 3 C s 217 -12.156866 8 C s
155 -9.751809 6 C s 159 9.193890 6 C s
242 6.802976 9 C s 275 6.803240 10 C s
127 6.484741 5 C px 273 -6.362479 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316194D+00
MO Center= 1.1D+00, 5.3D-02, -5.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.632757 2 C s 97 -6.489603 4 O s
43 6.445458 2 C s 70 4.898573 3 C py
242 -4.582397 9 C s 217 4.118637 8 C s
128 -3.890165 5 C py 69 -3.466294 3 C px
68 -3.347866 3 C s 159 -3.313320 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333719D+00
MO Center= 1.8D-01, 2.1D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.295638 2 C pz 55 1.559667 2 C dxz
231 -1.492180 8 C dyz 86 1.331786 3 C dyz
173 1.303483 6 C dyz 71 -1.245607 3 C pz
200 1.208528 7 C dxz 287 1.180144 10 C dxz
302 1.097752 12 H s 129 1.046694 5 C pz
Vector 186 Occ=0.000000D+00 E= 1.336224D+00
MO Center= 1.7D+00, 1.2D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.435545 5 C s 242 11.575238 9 C s
246 -9.500926 9 C s 72 8.684076 3 C s
131 8.567176 5 C px 271 -8.242475 10 C s
189 4.487692 7 C px 277 -4.233544 10 C py
188 -3.758925 7 C s 155 -3.726083 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339460D+00
MO Center= 9.1D-01, 4.8D-01, -4.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.655766 9 C s 242 -9.863405 9 C s
188 -9.401316 7 C s 215 -9.210757 8 C py
271 -8.789336 10 C s 43 -7.381946 2 C s
217 6.779591 8 C s 244 -6.794080 9 C py
68 6.348865 3 C s 73 -5.855588 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347149D+00
MO Center= 7.8D-01, 8.4D-02, -3.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.219624 2 C s 155 -11.456185 6 C s
242 -10.903194 9 C s 217 -10.643865 8 C s
271 9.598778 10 C s 213 8.959385 8 C s
131 8.670424 5 C px 72 8.189624 3 C s
276 8.009224 10 C px 246 -6.996402 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362307D+00
MO Center= 9.3D-01, 4.0D-01, -4.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.236260 6 C s 184 -13.106403 7 C s
242 10.813538 9 C s 43 10.710574 2 C s
185 10.073859 7 C px 272 -8.891703 10 C px
156 8.453052 6 C px 243 -8.221883 9 C px
215 -7.388154 8 C py 126 -7.192385 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373923D+00
MO Center= 1.2D+00, 3.7D-01, -7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.089626 10 C dyz 202 -1.884148 7 C dyz
126 -1.653607 5 C s 42 -1.381056 2 C pz
171 -1.330200 6 C dxz 200 -1.272617 7 C dxz
258 1.137867 9 C dxz 242 1.114027 9 C s
312 0.961564 13 H s 213 -0.948093 8 C s
Vector 191 Occ=0.000000D+00 E= 1.382740D+00
MO Center= 1.0D+00, 2.3D-01, -6.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.462949 7 C s 217 4.940595 8 C s
242 4.881779 9 C s 126 -4.818255 5 C s
213 -4.032878 8 C s 214 2.884411 8 C px
275 -2.425923 10 C s 159 -2.082346 6 C s
218 2.036621 8 C px 248 -1.968637 9 C py
Vector 192 Occ=0.000000D+00 E= 1.384654D+00
MO Center= 9.2D-01, 2.1D-01, -6.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.297559 7 C s 242 7.315185 9 C s
217 7.145013 8 C s 213 -5.572027 8 C s
126 -5.445561 5 C s 214 4.167379 8 C px
271 -4.105379 10 C s 246 -3.977988 9 C s
275 -3.748912 10 C s 130 3.424830 5 C s
Vector 193 Occ=0.000000D+00 E= 1.399988D+00
MO Center= 4.3D-01, 4.4D-01, 5.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.891785 5 C s 155 -9.019707 6 C s
213 -8.771192 8 C s 188 -7.452944 7 C s
68 -7.241712 3 C s 271 7.001907 10 C s
157 6.255847 6 C py 186 -4.740419 7 C py
247 4.110825 9 C px 219 3.787302 8 C py
Vector 194 Occ=0.000000D+00 E= 1.408078D+00
MO Center= 3.7D-01, 1.0D-01, 1.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.988122 7 C s 246 8.240555 9 C s
155 -8.068177 6 C s 97 -7.035764 4 O s
69 -6.797620 3 C px 68 6.725853 3 C s
242 6.366699 9 C s 213 -6.146915 8 C s
219 5.715218 8 C py 189 -5.100322 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417252D+00
MO Center= 1.5D+00, 3.6D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.904519 8 C s 184 -16.532739 7 C s
271 15.432798 10 C s 242 -14.843194 9 C s
246 7.365695 9 C s 128 6.286488 5 C py
161 -6.311956 6 C py 72 -5.953319 3 C s
214 -5.930524 8 C px 244 -5.816724 9 C py
Vector 196 Occ=0.000000D+00 E= 1.427347D+00
MO Center= -2.5D-01, -3.9D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.932155 6 C s 43 11.571894 2 C s
242 -9.076655 9 C s 213 8.660467 8 C s
130 -8.346947 5 C s 70 6.628025 3 C py
184 -6.263250 7 C s 185 6.185271 7 C px
97 -5.835702 4 O s 68 -5.712541 3 C s
Vector 197 Occ=0.000000D+00 E= 1.436092D+00
MO Center= -1.0D+00, -1.0D+00, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.164510 5 C py 155 -11.705174 6 C s
157 7.170293 6 C py 43 -6.074256 2 C s
184 6.061080 7 C s 272 -5.525228 10 C px
213 -5.071957 8 C s 70 -4.982999 3 C py
97 4.947987 4 O s 39 -4.211955 2 C s
Vector 198 Occ=0.000000D+00 E= 1.439624D+00
MO Center= -3.1D-01, -4.0D-01, 2.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 15.548732 5 C py 157 10.824477 6 C py
272 -10.420422 10 C px 155 -9.145951 6 C s
185 7.946361 7 C px 215 -7.818137 8 C py
184 7.566854 7 C s 243 -7.009738 9 C px
156 6.143588 6 C px 126 5.897382 5 C s
Vector 199 Occ=0.000000D+00 E= 1.486998D+00
MO Center= 6.4D-01, -1.6D-01, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.486635 5 C s 271 -17.159257 10 C s
155 -14.216224 6 C s 68 -11.709024 3 C s
184 10.495466 7 C s 242 10.494103 9 C s
217 -8.326527 8 C s 273 -7.002336 10 C py
130 -6.043732 5 C s 275 5.769538 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494269D+00
MO Center= -2.2D-01, -2.6D-01, 7.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.703993 10 C s 130 13.107084 5 C s
126 -12.738587 5 C s 188 -11.894077 7 C s
242 -11.040776 9 C s 155 10.879903 6 C s
213 10.661618 8 C s 217 10.099611 8 C s
68 8.521277 3 C s 131 7.982021 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511349D+00
MO Center= -1.2D+00, -1.2D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.896650 5 C s 39 15.083524 2 C s
43 14.747630 2 C s 271 -11.248600 10 C s
155 -10.234430 6 C s 184 9.688078 7 C s
217 9.162810 8 C s 242 8.077975 9 C s
68 -7.709446 3 C s 131 6.178924 5 C px
Vector 202 Occ=0.000000D+00 E= 1.531066D+00
MO Center= 3.7D-02, 4.1D-01, 5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.107877 7 C s 155 11.767068 6 C s
184 -11.542938 7 C s 246 -8.563963 9 C s
213 8.256228 8 C s 248 -6.644374 9 C py
190 -6.605397 7 C py 277 5.950571 10 C py
132 -5.472191 5 C py 159 5.317768 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537051D+00
MO Center= 1.9D+00, 3.9D-01, -1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.513490 8 C s 130 25.530295 5 C s
275 -16.245711 10 C s 159 -14.999074 6 C s
188 -13.198726 7 C s 131 12.790383 5 C px
246 -12.429330 9 C s 218 -12.312382 8 C px
213 -11.116634 8 C s 248 -9.480230 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544594D+00
MO Center= -5.8D-02, -7.0D-01, 6.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.207274 9 C s 271 -13.718403 10 C s
213 -12.175401 8 C s 155 -12.066818 6 C s
126 10.578982 5 C s 184 8.789156 7 C s
128 7.376142 5 C py 39 6.775348 2 C s
97 5.708457 4 O s 70 -5.239221 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567844D+00
MO Center= 1.2D+00, 5.4D-01, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.215315 7 C dyz 229 -2.156552 8 C dxz
43 2.138752 2 C s 289 2.126746 10 C dyz
260 -1.996943 9 C dyz 142 -1.948462 5 C dxz
246 -1.864138 9 C s 171 1.772007 6 C dxz
131 1.640860 5 C px 271 -1.487511 10 C s
Vector 206 Occ=0.000000D+00 E= 1.574305D+00
MO Center= 6.6D-01, 3.9D-01, -2.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.733885 6 C s 43 15.460738 2 C s
246 -12.926864 9 C s 184 -11.508814 7 C s
188 10.352777 7 C s 190 -9.993597 7 C py
74 9.736355 3 C py 271 -8.848016 10 C s
217 -8.478591 8 C s 161 8.231977 6 C py
Vector 207 Occ=0.000000D+00 E= 1.600143D+00
MO Center= -3.7D-01, -3.7D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.192982 2 C s 271 11.126479 10 C s
128 9.501825 5 C py 126 -8.970436 5 C s
131 7.838861 5 C px 73 6.049338 3 C px
159 -5.820587 6 C s 272 -5.279970 10 C px
74 4.744946 3 C py 97 4.509298 4 O s
Vector 208 Occ=0.000000D+00 E= 1.605647D+00
MO Center= 5.7D-01, 1.1D-01, -4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.894256 2 C s 271 6.339849 10 C s
126 -5.783094 5 C s 128 5.433417 5 C py
131 4.851012 5 C px 73 3.890816 3 C px
159 -3.445079 6 C s 272 -3.151673 10 C px
74 3.115939 3 C py 246 -2.877803 9 C s
Vector 209 Occ=0.000000D+00 E= 1.643338D+00
MO Center= -1.6D+00, -8.5D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.672714 2 C s 68 -12.805991 3 C s
126 12.682029 5 C s 217 10.853523 8 C s
35 -8.146217 2 C s 130 7.423116 5 C s
43 -6.238372 2 C s 155 -6.227619 6 C s
97 -6.001073 4 O s 58 -5.938311 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694587D+00
MO Center= 1.7D-01, 2.4D-02, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.150819 5 C s 39 6.672955 2 C s
188 -5.063408 7 C s 155 4.554669 6 C s
69 4.349798 3 C px 218 -4.307621 8 C px
277 -4.272809 10 C py 130 4.247030 5 C s
159 -3.674031 6 C s 43 3.437154 2 C s
Vector 211 Occ=0.000000D+00 E= 1.702608D+00
MO Center= 2.1D-01, 1.6D-01, 2.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.190439 5 C s 43 -12.129708 2 C s
130 8.162468 5 C s 68 -7.788860 3 C s
69 -7.108412 3 C px 271 -6.972778 10 C s
155 -6.750167 6 C s 184 6.652437 7 C s
213 -5.968231 8 C s 242 5.958821 9 C s
Vector 212 Occ=0.000000D+00 E= 1.741781D+00
MO Center= 1.3D+00, 4.1D-01, -8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.942133 7 C s 246 -3.775500 9 C s
219 -3.594120 8 C py 39 -3.422209 2 C s
247 -3.116401 9 C px 43 -2.895841 2 C s
352 2.852633 17 H s 189 2.828648 7 C px
242 -2.816193 9 C s 362 2.823284 18 H s
Vector 213 Occ=0.000000D+00 E= 1.784885D+00
MO Center= 1.3D-01, -4.9D-01, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.253664 2 C s 271 -10.618480 10 C s
127 6.308572 5 C px 126 6.060338 5 C s
242 5.788163 9 C s 128 -5.228479 5 C py
70 4.890544 3 C py 273 -4.811022 10 C py
68 -3.507003 3 C s 35 -3.267018 2 C s
Vector 214 Occ=0.000000D+00 E= 1.801083D+00
MO Center= -2.0D+00, -1.4D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.727842 5 C dxz 86 1.373569 3 C dyz
84 1.278409 3 C dxz 113 -1.202615 4 O dxz
126 -1.192392 5 C s 289 -1.129773 10 C dyz
57 1.051461 2 C dyz 28 0.973104 1 O dyz
68 0.801233 3 C s 171 -0.768683 6 C dxz
Vector 215 Occ=0.000000D+00 E= 1.876751D+00
MO Center= 1.5D+00, 7.6D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.398989 2 C s 43 4.785822 2 C s
246 -4.519978 9 C s 185 3.907319 7 C px
215 -3.787034 8 C py 128 3.542680 5 C py
199 3.497201 7 C dxy 69 3.283551 3 C px
141 -3.242558 5 C dxy 228 -3.221646 8 C dxy
Vector 216 Occ=0.000000D+00 E= 1.896421D+00
MO Center= -2.2D+00, -8.7D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.550852 2 C dyz 84 1.813051 3 C dxz
312 1.495842 13 H s 142 1.487840 5 C dxz
302 -1.467392 12 H s 28 -1.403069 1 O dyz
115 -1.004592 4 O dyz 86 0.970456 3 C dyz
42 -0.965187 2 C pz 314 -0.930161 13 H s
Vector 217 Occ=0.000000D+00 E= 1.923961D+00
MO Center= -6.3D-01, 2.1D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.736112 2 C s 155 -8.277758 6 C s
184 7.142678 7 C s 170 -5.546866 6 C dxy
127 4.875106 5 C px 213 -4.675797 8 C s
199 -3.866235 7 C dxy 35 -3.834663 2 C s
156 -3.847724 6 C px 69 3.828268 3 C px
Vector 218 Occ=0.000000D+00 E= 1.964752D+00
MO Center= -2.2D+00, -7.2D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.743535 2 C dxz 86 -1.279321 3 C dyz
26 1.160645 1 O dxz 28 1.068534 1 O dyz
144 1.054137 5 C dyz 13 0.964002 1 O pz
115 -0.920252 4 O dyz 57 -0.913179 2 C dyz
113 0.902990 4 O dxz 100 0.671019 4 O pz
Vector 219 Occ=0.000000D+00 E= 1.982399D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.484037 8 C s 213 6.213795 8 C s
242 -4.360853 9 C s 257 -4.035733 9 C dxy
228 -3.987477 8 C dxy 275 -3.097905 10 C s
244 -3.081684 9 C py 72 -2.793477 3 C s
230 2.734493 8 C dyy 155 -2.570221 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999567D+00
MO Center= 1.9D+00, 7.6D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.090233 7 C s 39 -4.536238 2 C s
43 -4.278834 2 C s 198 3.516560 7 C dxx
286 -3.451727 10 C dxy 213 -3.420891 8 C s
155 -3.181003 6 C s 217 -3.153359 8 C s
159 3.046281 6 C s 271 2.905229 10 C s
Vector 221 Occ=0.000000D+00 E= 2.037532D+00
MO Center= 9.2D-01, 1.4D-01, -4.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.033244 9 C s 184 8.107985 7 C s
213 -7.651653 8 C s 271 -7.243115 10 C s
155 -6.943495 6 C s 126 5.480833 5 C s
257 5.344603 9 C dxy 286 4.795600 10 C dxy
127 4.322843 5 C px 214 4.051861 8 C px
Vector 222 Occ=0.000000D+00 E= 2.096348D+00
MO Center= 3.2D-01, 1.5D-01, 1.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.507466 9 C s 213 -6.905099 8 C s
267 -6.822347 10 C s 39 -6.590243 2 C s
184 6.593482 7 C s 68 6.405547 3 C s
140 6.377315 5 C dxx 151 -5.992553 6 C s
169 -6.020554 6 C dxx 217 -5.712660 8 C s
Vector 223 Occ=0.000000D+00 E= 2.143132D+00
MO Center= -1.2D+00, -3.5D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.392418 5 C dxy 43 -4.667953 2 C s
83 4.157857 3 C dxy 69 -3.288188 3 C px
170 3.282053 6 C dxy 362 3.245649 18 H s
292 -2.840927 11 H s 288 -2.813072 10 C dyy
246 2.444199 9 C s 151 -2.350039 6 C s
Vector 224 Occ=0.000000D+00 E= 2.154869D+00
MO Center= -2.2D+00, -8.3D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.931269 2 C dxz 84 -1.679450 3 C dxz
26 1.647679 1 O dxz 302 1.645069 12 H s
86 1.559663 3 C dyz 312 -1.477308 13 H s
115 1.078714 4 O dyz 113 -0.976363 4 O dxz
100 -0.948121 4 O pz 144 -0.916824 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211102D+00
MO Center= 2.4D-02, -1.8D-01, 4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.809817 6 C dxy 155 7.341626 6 C s
126 -6.847719 5 C s 184 -5.938701 7 C s
143 -5.622048 5 C dyy 322 5.576630 14 H s
43 -5.093559 2 C s 285 5.087882 10 C dxx
271 4.973737 10 C s 10 -4.631417 1 O s
Vector 226 Occ=0.000000D+00 E= 2.234335D+00
MO Center= -1.8D+00, -9.4D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.768851 2 C s 130 -7.496308 5 C s
217 -5.616143 8 C s 10 -5.583573 1 O s
74 5.410049 3 C py 288 4.628750 10 C dyy
362 -4.646111 18 H s 271 -4.402992 10 C s
140 -4.064175 5 C dxx 170 -4.076839 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288505D+00
MO Center= 8.0D-01, 5.4D-01, -3.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.655385 7 C dyy 332 -11.283081 15 H s
184 -9.191430 7 C s 227 -8.697560 8 C dxx
180 8.318428 7 C s 342 8.070782 16 H s
322 7.553068 14 H s 170 7.038142 6 C dxy
213 6.612442 8 C s 209 -5.938363 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306045D+00
MO Center= 9.7D-01, -1.7D-01, -5.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.409361 9 C dxy 352 13.504945 17 H s
242 12.607420 9 C s 213 -12.503368 8 C s
227 12.174692 8 C dxx 342 -12.145766 16 H s
362 -9.131916 18 H s 288 8.702523 10 C dyy
238 -8.467263 9 C s 271 -8.295980 10 C s
Vector 229 Occ=0.000000D+00 E= 2.368645D+00
MO Center= -1.8D+00, -8.7D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.194598 8 C s 217 -7.213499 8 C s
170 6.750417 6 C dxy 257 -6.487882 9 C dxy
39 -6.437445 2 C s 332 -6.407891 15 H s
126 -6.293121 5 C s 201 6.286496 7 C dyy
184 -6.111119 7 C s 342 6.089018 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432110D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.820191 1 O s 39 -7.212876 2 C s
292 -6.377707 11 H s 271 6.303151 10 C s
257 -5.584805 9 C dxy 352 -4.798077 17 H s
288 -4.618440 10 C dyy 362 4.438124 18 H s
70 -4.375345 3 C py 83 -4.253643 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.602243D+00
MO Center= -1.8D+00, 4.4D-01, 2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.440078 4 O s 70 -6.447476 3 C py
271 5.424804 10 C s 128 4.963178 5 C py
69 4.542680 3 C px 101 4.541135 4 O s
98 4.327272 4 O px 68 -4.059216 3 C s
99 -3.234356 4 O py 64 -2.934765 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611347D+00
MO Center= 4.0D-01, -7.5D-02, 5.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.727677 4 O s 302 -1.543831 12 H s
312 1.461307 13 H s 70 -1.044220 3 C py
42 -1.028716 2 C pz 43 -1.018147 2 C s
74 -0.915805 3 C py 271 0.770738 10 C s
101 0.736880 4 O s 133 -0.681540 5 C pz
Vector 233 Occ=0.000000D+00 E= 2.632397D+00
MO Center= -1.3D+00, 3.6D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.286912 2 C s 74 8.339342 3 C py
97 -5.950776 4 O s 141 -5.978326 5 C dxy
170 -5.791507 6 C dxy 73 5.459912 3 C px
130 -4.955185 5 C s 322 -4.615546 14 H s
82 4.330865 3 C dxx 332 4.349388 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656894D+00
MO Center= 4.1D-01, -3.6D-01, -9.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.898169 12 H s 312 -1.719967 13 H s
46 -1.384863 2 C pz 42 1.220936 2 C pz
304 -1.088283 12 H s 314 1.043740 13 H s
301 -0.722035 12 H s 43 -0.691906 2 C s
311 0.676970 13 H s 141 0.652079 5 C dxy
Vector 235 Occ=0.000000D+00 E= 2.772420D+00
MO Center= -1.5D+00, -7.2D-01, 1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.492023 8 C s 246 -6.303794 9 C s
72 6.131597 3 C s 276 4.761010 10 C px
130 3.836546 5 C s 160 3.556590 6 C px
131 3.462158 5 C px 188 -3.357875 7 C s
161 3.269036 6 C py 73 3.251580 3 C px
Vector 236 Occ=0.000000D+00 E= 2.782557D+00
MO Center= 2.1D+00, 6.6D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181497 7 C pz 241 -1.178306 9 C pz
179 -0.874675 7 C pz 237 0.874231 9 C pz
231 -0.715923 8 C dyz 217 0.437225 8 C s
246 0.417412 9 C s 287 0.412111 10 C dxz
72 -0.397114 3 C s 171 -0.365532 6 C dxz
Vector 237 Occ=0.000000D+00 E= 2.790267D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.376472 8 C pz 208 -1.007991 8 C pz
270 -0.758619 10 C pz 154 -0.711010 6 C pz
46 -0.568745 2 C pz 266 0.558207 10 C pz
304 -0.554080 12 H s 200 -0.543184 7 C dxz
150 0.523898 6 C pz 314 0.523094 13 H s
Vector 238 Occ=0.000000D+00 E= 2.817380D+00
MO Center= 1.3D+00, 3.7D-01, -9.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.235763 2 C s 68 5.046197 3 C s
127 4.617663 5 C px 126 -4.467695 5 C s
352 -3.778625 17 H s 332 -3.183496 15 H s
131 3.072685 5 C px 69 3.033478 3 C px
246 -2.463608 9 C s 39 2.134763 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826587D+00
MO Center= -1.4D-01, -3.9D-01, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.081597 3 C pz 57 -0.856417 2 C dyz
84 -0.808977 3 C dxz 270 0.811243 10 C pz
312 0.758655 13 H s 125 0.720953 5 C pz
63 -0.716629 3 C pz 127 -0.700700 5 C px
68 -0.659611 3 C s 304 0.649736 12 H s
Vector 240 Occ=0.000000D+00 E= 2.855800D+00
MO Center= 4.3D-01, 3.4D-01, 1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.098219 6 C pz 270 -0.870446 10 C pz
312 0.844174 13 H s 84 -0.829738 3 C dxz
144 -0.828782 5 C dyz 150 -0.779124 6 C pz
302 -0.760576 12 H s 133 0.691108 5 C pz
75 -0.665135 3 C pz 46 0.654721 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895439D+00
MO Center= 1.1D+00, 3.5D-01, -7.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.166179 7 C s 43 3.791893 2 C s
362 -3.587055 18 H s 322 3.094780 14 H s
332 3.012398 15 H s 246 -2.681326 9 C s
352 -2.561829 17 H s 273 -2.222122 10 C py
130 -2.014836 5 C s 219 -1.819795 8 C py
Vector 242 Occ=0.000000D+00 E= 2.902056D+00
MO Center= 2.2D-01, 2.6D-01, 2.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.197152 3 C pz 125 -0.980157 5 C pz
63 -0.806244 3 C pz 71 -0.681532 3 C pz
121 0.683172 5 C pz 42 0.605614 2 C pz
312 -0.584979 13 H s 302 0.567730 12 H s
129 0.558473 5 C pz 133 -0.509558 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987335D+00
MO Center= 1.2D+00, 3.9D-01, -7.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.476646 2 C s 342 4.493604 16 H s
271 -4.395536 10 C s 213 3.842222 8 C s
214 -3.808701 8 C px 126 3.689720 5 C s
127 3.606900 5 C px 273 -3.453935 10 C py
155 -3.242584 6 C s 217 3.205034 8 C s
Vector 244 Occ=0.000000D+00 E= 3.011160D+00
MO Center= 7.0D-01, 1.0D-01, -2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.203440 10 C s 43 -4.385598 2 C s
242 -4.298894 9 C s 97 3.388376 4 O s
352 -2.500163 17 H s 68 -2.455188 3 C s
288 -2.385929 10 C dyy 362 2.240052 18 H s
213 2.175759 8 C s 131 -2.036975 5 C px
Vector 245 Occ=0.000000D+00 E= 3.054812D+00
MO Center= 1.0D+00, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.210676 2 C pz 312 -1.126367 13 H s
302 0.853757 12 H s 71 -0.786410 3 C pz
67 0.675478 3 C pz 165 0.605728 6 C dxz
254 0.608415 9 C dyz 171 -0.563157 6 C dxz
223 -0.551126 8 C dxz 196 -0.539642 7 C dyz
Vector 246 Occ=0.000000D+00 E= 3.057356D+00
MO Center= 1.1D+00, 2.4D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.746229 10 C dxz 252 0.698937 9 C dxz
225 -0.634372 8 C dyz 194 -0.627125 7 C dxz
138 -0.551570 5 C dyz 144 0.546036 5 C dyz
167 0.538822 6 C dyz 312 0.468540 13 H s
55 -0.456238 2 C dxz 72 -0.458252 3 C s
Vector 247 Occ=0.000000D+00 E= 3.063670D+00
MO Center= 1.1D+00, 4.2D-01, -6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.200191 6 C s 184 -5.699057 7 C s
242 4.875904 9 C s 322 4.479863 14 H s
332 -3.906443 15 H s 186 3.831316 7 C py
352 3.548246 17 H s 157 -3.308200 6 C py
97 3.190546 4 O s 156 3.108824 6 C px
Vector 248 Occ=0.000000D+00 E= 3.068406D+00
MO Center= 1.0D-01, -8.5D-02, 3.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.547015 3 C s 362 -2.529362 18 H s
126 2.390418 5 C s 155 -2.390214 6 C s
288 2.264575 10 C dyy 127 2.178567 5 C px
267 2.075023 10 C s 140 -1.957735 5 C dxx
271 -1.893028 10 C s 85 1.817421 3 C dyy
Vector 249 Occ=0.000000D+00 E= 3.108089D+00
MO Center= -3.5D-01, -4.8D-02, 8.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.584640 2 C s 97 4.342068 4 O s
213 3.556981 8 C s 39 3.417754 2 C s
342 3.081846 16 H s 74 2.936771 3 C py
352 -2.890834 17 H s 101 -2.758039 4 O s
214 -2.653877 8 C px 159 -2.561313 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130617D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.923362 5 C pz 212 -0.884871 8 C pz
270 -0.849952 10 C pz 241 0.829915 9 C pz
183 0.818111 7 C pz 202 -0.816643 7 C dyz
154 -0.782738 6 C pz 289 -0.759434 10 C dyz
229 0.698612 8 C dxz 260 0.672942 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169470D+00
MO Center= 7.3D-01, 1.5D-01, -1.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.520648 10 C s 184 -4.036219 7 C s
127 -3.743267 5 C px 43 3.298545 2 C s
242 -3.243012 9 C s 69 -3.175536 3 C px
10 2.609508 1 O s 39 -2.513566 2 C s
130 -2.296356 5 C s 155 2.125017 6 C s
Vector 252 Occ=0.000000D+00 E= 3.185316D+00
MO Center= -1.2D+00, -1.4D+00, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.778367 2 C dyz 302 -1.715847 12 H s
312 1.667035 13 H s 42 -1.211735 2 C pz
51 -1.127742 2 C dyz 55 -0.862427 2 C dxz
46 0.822544 2 C pz 49 0.660296 2 C dxz
43 0.652146 2 C s 217 -0.641675 8 C s
Vector 253 Occ=0.000000D+00 E= 3.205848D+00
MO Center= -4.0D-01, -2.3D-01, 7.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.533764 2 C s 10 6.048621 1 O s
39 -4.209373 2 C s 14 -4.077618 1 O s
217 -3.764232 8 C s 155 -3.079144 6 C s
130 -2.217857 5 C s 213 -2.113483 8 C s
74 2.036140 3 C py 275 2.031307 10 C s
Vector 254 Occ=0.000000D+00 E= 3.231239D+00
MO Center= -1.6D+00, 2.2D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.581387 4 O s 10 -3.291356 1 O s
213 -3.119349 8 C s 101 -2.680283 4 O s
116 -2.512729 4 O dzz 114 -2.383167 4 O dyy
111 -2.344863 4 O dxx 155 -2.335399 6 C s
72 2.313058 3 C s 69 2.115073 3 C px
Vector 255 Occ=0.000000D+00 E= 3.272760D+00
MO Center= 1.1D+00, 3.4D-01, -6.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.912402 8 C s 271 3.803382 10 C s
126 -2.911490 5 C s 242 -2.488585 9 C s
97 -2.230566 4 O s 184 -2.224711 7 C s
213 2.057680 8 C s 275 -1.878991 10 C s
288 -1.702345 10 C dyy 362 1.643074 18 H s
Vector 256 Occ=0.000000D+00 E= 3.274915D+00
MO Center= 1.1D+00, 3.8D-01, -6.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.674251 8 C s 271 4.118025 10 C s
184 -3.246764 7 C s 242 -3.167427 9 C s
126 -2.978125 5 C s 97 -2.410478 4 O s
275 -2.225698 10 C s 213 2.020027 8 C s
288 -1.848953 10 C dyy 248 -1.772757 9 C py
Vector 257 Occ=0.000000D+00 E= 3.287254D+00
MO Center= 1.5D+00, 2.4D-01, -8.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.554525 2 C s 184 -4.101373 7 C s
130 3.453802 5 C s 242 -2.862956 9 C s
217 2.786928 8 C s 126 2.687938 5 C s
10 -2.349570 1 O s 246 -2.088330 9 C s
127 2.017074 5 C px 272 1.974686 10 C px
Vector 258 Occ=0.000000D+00 E= 3.291926D+00
MO Center= 1.6D+00, 2.6D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.762125 2 C s 184 -2.958803 7 C s
126 2.539370 5 C s 242 -2.489727 9 C s
130 2.455185 5 C s 217 2.279651 8 C s
10 -1.889292 1 O s 127 1.726559 5 C px
272 1.638970 10 C px 273 -1.559396 10 C py
Vector 259 Occ=0.000000D+00 E= 3.314130D+00
MO Center= 6.4D-01, 3.0D-01, -1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.902274 3 C dyz 138 0.862281 5 C dyz
225 -0.836784 8 C dyz 57 0.656743 2 C dyz
167 -0.638865 6 C dyz 173 0.601413 6 C dyz
289 0.581395 10 C dyz 144 -0.565724 5 C dyz
202 -0.522805 7 C dyz 260 -0.473724 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323560D+00
MO Center= 4.4D-01, 8.4D-02, 6.4D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.214207 1 O s 242 -5.154787 9 C s
126 3.522099 5 C s 39 -3.439897 2 C s
184 3.094988 7 C s 246 2.974622 9 C s
70 -2.959797 3 C py 14 -2.838400 1 O s
215 -2.296413 8 C py 69 -2.233014 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355103D+00
MO Center= 5.3D-01, 1.4D-01, -7.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.070965 3 C dxz 84 -0.796793 3 C dxz
194 -0.781196 7 C dxz 281 0.714124 10 C dxz
136 -0.644844 5 C dxz 42 -0.640690 2 C pz
252 -0.601527 9 C dxz 283 -0.598271 10 C dyz
142 0.540455 5 C dxz 287 -0.535453 10 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364147D+00
MO Center= 1.1D+00, 1.8D-01, -6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.250695 1 O s 43 2.827980 2 C s
155 -2.180766 6 C s 131 2.137793 5 C px
14 -1.553556 1 O s 247 1.455568 9 C px
40 1.374861 2 C px 332 1.193925 15 H s
72 1.158445 3 C s 353 -1.162548 17 H s
Vector 263 Occ=0.000000D+00 E= 3.377087D+00
MO Center= 1.8D+00, 6.1D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.441432 10 C s 155 -6.753391 6 C s
128 5.454741 5 C py 188 3.801379 7 C s
157 3.726149 6 C py 273 3.387360 10 C py
186 -3.036411 7 C py 246 -3.032277 9 C s
190 -2.759059 7 C py 243 2.671687 9 C px
Vector 264 Occ=0.000000D+00 E= 3.397800D+00
MO Center= 1.9D-01, -5.6D-02, 7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.675822 10 C s 217 -2.892257 8 C s
131 -2.799930 5 C px 130 -2.753355 5 C s
126 2.486649 5 C s 39 -2.448525 2 C s
242 -2.400398 9 C s 127 -1.950071 5 C px
213 -1.804781 8 C s 190 -1.709233 7 C py
Vector 265 Occ=0.000000D+00 E= 3.400660D+00
MO Center= 6.4D-01, 7.9D-02, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162907 10 C s 217 -4.635286 8 C s
130 -4.348082 5 C s 127 -3.422681 5 C px
131 -3.428943 5 C px 242 -2.757420 9 C s
273 2.613778 10 C py 155 2.533218 6 C s
218 2.335894 8 C px 188 2.277071 7 C s
Vector 266 Occ=0.000000D+00 E= 3.403295D+00
MO Center= 1.3D+00, 3.8D-01, -8.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.577509 5 C s 217 3.466530 8 C s
213 -3.355065 8 C s 43 -3.327710 2 C s
127 3.088559 5 C px 273 -3.095311 10 C py
218 -2.909549 8 C px 130 2.793596 5 C s
342 2.594065 16 H s 322 -2.497845 14 H s
Vector 267 Occ=0.000000D+00 E= 3.437535D+00
MO Center= 1.0D-01, 7.0D-02, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.639079 9 C s 213 4.225767 8 C s
43 -3.810390 2 C s 130 3.554993 5 C s
10 -3.352778 1 O s 244 -2.693179 9 C py
362 2.628295 18 H s 161 2.184162 6 C py
312 2.174362 13 H s 156 -2.126269 6 C px
Vector 268 Occ=0.000000D+00 E= 3.454060D+00
MO Center= -5.3D-02, -2.2D-01, 5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.155679 3 C dxz 86 -1.145267 3 C dyz
78 1.139382 3 C dxz 42 -1.008806 2 C pz
302 -0.993517 12 H s 129 0.982921 5 C pz
38 -0.819722 2 C pz 283 0.789753 10 C dyz
80 0.754244 3 C dyz 281 -0.687459 10 C dxz
Vector 269 Occ=0.000000D+00 E= 3.466017D+00
MO Center= -4.2D-01, -7.8D-01, 8.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.331142 8 C s 43 -7.103599 2 C s
39 -6.572476 2 C s 68 6.013723 3 C s
130 5.551305 5 C s 155 -3.944704 6 C s
276 -3.662704 10 C px 70 -3.542682 3 C py
188 -3.412401 7 C s 41 -3.018646 2 C py
Vector 270 Occ=0.000000D+00 E= 3.492745D+00
MO Center= 9.3D-01, -4.5D-02, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.858713 7 C s 213 -7.193976 8 C s
271 -6.350946 10 C s 126 4.749958 5 C s
39 4.339783 2 C s 68 -4.351247 3 C s
352 4.017561 17 H s 257 3.866972 9 C dxy
322 -3.561045 14 H s 332 3.478734 15 H s
Vector 271 Occ=0.000000D+00 E= 3.499126D+00
MO Center= 1.0D+00, 8.9D-02, -5.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.348527 5 C s 246 -4.276039 9 C s
72 4.042734 3 C s 271 -3.670205 10 C s
127 3.577391 5 C px 217 3.094453 8 C s
188 -3.077256 7 C s 242 3.062638 9 C s
131 2.765543 5 C px 97 -2.606961 4 O s
Vector 272 Occ=0.000000D+00 E= 3.533203D+00
MO Center= 7.7D-01, 1.6D-01, -2.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.185660 2 C pz 57 -1.163343 2 C dyz
302 1.041418 12 H s 312 -0.953154 13 H s
260 0.800233 9 C dyz 171 0.756753 6 C dxz
254 -0.747531 9 C dyz 165 -0.728305 6 C dxz
158 0.684029 6 C pz 194 -0.610243 7 C dxz
Vector 273 Occ=0.000000D+00 E= 3.537496D+00
MO Center= 1.4D+00, 2.8D-01, -9.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.905899 10 C s 126 -1.108179 5 C s
242 -1.065945 9 C s 128 1.024553 5 C py
184 -0.926511 7 C s 68 0.903254 3 C s
213 0.895058 8 C s 202 0.887630 7 C dyz
352 -0.850827 17 H s 281 0.815044 10 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546149D+00
MO Center= 6.6D-01, 5.9D-02, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.342333 10 C s 126 -5.091680 5 C s
128 4.587697 5 C py 242 -4.356974 9 C s
10 3.893863 1 O s 68 3.621126 3 C s
184 -3.634675 7 C s 352 -3.348558 17 H s
213 3.130623 8 C s 267 -3.090346 10 C s
Vector 275 Occ=0.000000D+00 E= 3.562836D+00
MO Center= 4.9D-01, -3.6D-01, -4.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.085665 2 C pz 312 -1.979419 13 H s
302 1.966849 12 H s 57 -1.557795 2 C dyz
42 1.390608 2 C pz 260 -0.924488 9 C dyz
254 0.828786 9 C dyz 34 -0.804901 2 C pz
310 0.744092 12 H pz 231 -0.723763 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575375D+00
MO Center= 3.4D-01, 1.0D-01, 1.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.539181 9 C s 126 5.241519 5 C s
155 -4.989971 6 C s 213 -4.924847 8 C s
43 -4.370812 2 C s 332 3.823929 15 H s
271 -3.604269 10 C s 131 -3.555674 5 C px
72 -3.065402 3 C s 180 -3.072282 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587048D+00
MO Center= 8.0D-01, 6.9D-02, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.539095 13 H s 144 1.399621 5 C dyz
302 1.206391 12 H s 38 1.187811 2 C pz
138 -1.162112 5 C dyz 258 0.954357 9 C dxz
57 -0.907585 2 C dyz 155 0.893889 6 C s
42 0.861558 2 C pz 252 -0.852411 9 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606716D+00
MO Center= 7.7D-01, 4.3D-01, -2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.319487 6 C s 128 -7.613111 5 C py
97 -5.379171 4 O s 126 -4.513272 5 C s
170 4.356071 6 C dxy 184 -3.718239 7 C s
362 3.731136 18 H s 70 3.423296 3 C py
157 -3.074566 6 C py 271 -2.951362 10 C s
Vector 279 Occ=0.000000D+00 E= 3.614299D+00
MO Center= 8.9D-01, 7.8D-02, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.416081 7 C s 213 -4.317995 8 C s
126 -4.013478 5 C s 271 3.962841 10 C s
39 -3.568371 2 C s 128 3.165189 5 C py
70 -2.801572 3 C py 155 -2.492148 6 C s
83 -2.431900 3 C dxy 285 2.131516 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.618493D+00
MO Center= 5.6D-01, 2.4D-01, -7.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.952392 7 C s 213 -1.833162 8 C s
271 1.596032 10 C s 126 -1.508302 5 C s
302 1.472796 12 H s 128 1.409844 5 C py
39 -1.340865 2 C s 155 -1.278620 6 C s
57 -1.221341 2 C dyz 38 1.193168 2 C pz
Vector 281 Occ=0.000000D+00 E= 3.629771D+00
MO Center= -7.2D-01, -5.2D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.896021 2 C dxz 42 2.289201 2 C pz
302 2.026066 12 H s 312 -1.922247 13 H s
38 1.654081 2 C pz 86 1.602194 3 C dyz
49 -1.150281 2 C dxz 71 -0.825698 3 C pz
129 0.785042 5 C pz 303 0.770655 12 H s
Vector 282 Occ=0.000000D+00 E= 3.672535D+00
MO Center= -7.7D-01, -8.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.341652 10 C s 155 3.445073 6 C s
332 -3.279833 15 H s 342 3.071590 16 H s
242 -3.018883 9 C s 201 2.763668 7 C dyy
227 -2.656196 8 C dxx 14 2.568405 1 O s
246 -2.514892 9 C s 257 -2.494239 9 C dxy
Vector 283 Occ=0.000000D+00 E= 3.703933D+00
MO Center= 1.0D+00, 2.9D-01, -5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.526617 8 C s 217 -5.691741 8 C s
242 -5.452086 9 C s 39 -5.141009 2 C s
184 -3.809682 7 C s 155 3.568109 6 C s
271 3.545532 10 C s 130 -3.419380 5 C s
126 -2.911318 5 C s 244 -2.819413 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713393D+00
MO Center= 8.9D-01, 2.7D-01, -3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.361197 5 C dxz 289 -1.713946 10 C dyz
202 -1.400619 7 C dyz 229 1.342974 8 C dxz
173 1.273483 6 C dyz 136 -1.240550 5 C dxz
171 -1.211250 6 C dxz 258 -1.109373 9 C dxz
274 -1.017890 10 C pz 260 0.968813 9 C dyz
Vector 285 Occ=0.000000D+00 E= 3.723375D+00
MO Center= 5.0D-01, -8.3D-02, -1.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.875547 3 C s 217 4.796836 8 C s
155 -3.697382 6 C s 246 3.467062 9 C s
199 -2.897694 7 C dxy 127 2.838571 5 C px
72 -2.375228 3 C s 184 2.287137 7 C s
188 -2.233164 7 C s 126 2.196379 5 C s
Vector 286 Occ=0.000000D+00 E= 3.745262D+00
MO Center= -4.1D-01, -3.6D-01, 9.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.088964 2 C s 68 6.636391 3 C s
155 -6.332493 6 C s 184 5.710445 7 C s
213 -5.630752 8 C s 127 5.434784 5 C px
242 5.460669 9 C s 271 -4.567278 10 C s
69 3.485314 3 C px 159 -3.260814 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750612D+00
MO Center= 1.1D+00, 3.1D-01, -6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.957843 5 C dyz 155 1.702186 6 C s
213 1.552159 8 C s 184 -1.538382 7 C s
242 -1.535336 9 C s 126 -1.507546 5 C s
287 -1.347131 10 C dxz 231 -1.255187 8 C dyz
271 1.182553 10 C s 200 1.158851 7 C dxz
Vector 288 Occ=0.000000D+00 E= 3.765574D+00
MO Center= 2.9D-01, 2.7D-02, 1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.500524 5 C s 184 10.644900 7 C s
155 -10.543543 6 C s 213 -10.285990 8 C s
242 10.194910 9 C s 271 -9.002120 10 C s
257 -7.899159 9 C dxy 43 -6.751901 2 C s
170 5.592096 6 C dxy 186 -5.191584 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779449D+00
MO Center= 6.8D-01, -2.8D-02, -1.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.303220 6 C s 68 -6.080520 3 C s
188 -5.731738 7 C s 128 -5.320727 5 C py
39 5.255996 2 C s 246 5.120542 9 C s
219 5.026775 8 C py 184 -4.445232 7 C s
43 3.997763 2 C s 242 -3.966957 9 C s
Vector 290 Occ=0.000000D+00 E= 3.819185D+00
MO Center= -2.7D+00, -1.1D+00, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.049130 11 H pz 57 0.992636 2 C dyz
42 -0.721151 2 C pz 46 -0.703976 2 C pz
217 0.639578 8 C s 300 -0.623072 11 H pz
302 -0.606124 12 H s 126 -0.454827 5 C s
69 0.403809 3 C px 72 -0.396422 3 C s
Vector 291 Occ=0.000000D+00 E= 3.843818D+00
MO Center= -8.5D-02, 6.0D-02, 6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.426994 8 C s 68 -5.858171 3 C s
184 -5.091778 7 C s 242 -4.480332 9 C s
213 4.094634 8 C s 155 3.725733 6 C s
159 -3.730485 6 C s 72 -3.673342 3 C s
275 -3.610493 10 C s 271 3.452021 10 C s
Vector 292 Occ=0.000000D+00 E= 3.865465D+00
MO Center= 2.9D-01, 1.1D-02, 2.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.089274 10 C s 126 -15.526389 5 C s
213 13.666166 8 C s 242 -13.641026 9 C s
184 -13.315527 7 C s 155 12.777356 6 C s
127 -9.527695 5 C px 273 7.775599 10 C py
257 6.810519 9 C dxy 214 -6.065775 8 C px
Vector 293 Occ=0.000000D+00 E= 3.902079D+00
MO Center= -7.1D-01, -1.4D+00, 8.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.987785 10 C s 242 -0.764031 9 C s
57 0.738822 2 C dyz 213 0.708668 8 C s
184 -0.610559 7 C s 367 -0.598276 18 H pz
126 -0.564309 5 C s 297 0.560388 11 H pz
42 0.555891 2 C pz 38 -0.530091 2 C pz
Vector 294 Occ=0.000000D+00 E= 3.937559D+00
MO Center= 2.4D+00, 7.9D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.721206 16 H pz 350 -0.579968 16 H pz
337 0.566618 15 H pz 223 -0.543854 8 C dxz
357 0.491284 17 H pz 229 0.465910 8 C dxz
57 0.442439 2 C dyz 340 -0.427681 15 H pz
84 0.418732 3 C dxz 133 -0.393492 5 C pz
Vector 295 Occ=0.000000D+00 E= 3.950215D+00
MO Center= -3.8D-01, -1.1D+00, 8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.749280 5 C s 271 -0.746810 10 C s
57 0.729700 2 C dyz 306 -0.596792 12 H py
316 0.591522 13 H py 84 0.558552 3 C dxz
39 0.553929 2 C s 51 -0.484572 2 C dyz
38 -0.431952 2 C pz 242 0.426609 9 C s
Vector 296 Occ=0.000000D+00 E= 3.967889D+00
MO Center= 9.8D-01, 4.3D-01, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.460682 5 C dxy 128 3.011425 5 C py
286 -2.998503 10 C dxy 272 -2.958025 10 C px
157 2.836777 6 C py 201 2.783674 7 C dyy
246 2.677062 9 C s 243 -2.567294 9 C px
242 2.514556 9 C s 332 -2.327681 15 H s
Vector 297 Occ=0.000000D+00 E= 3.977564D+00
MO Center= 1.8D+00, 6.7D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.661597 15 H pz 340 -0.586451 15 H pz
196 -0.577942 7 C dyz 357 -0.576665 17 H pz
202 0.554302 7 C dyz 43 0.505667 2 C s
360 0.506451 17 H pz 144 0.456323 5 C dyz
126 0.450381 5 C s 39 0.430273 2 C s
Vector 298 Occ=0.000000D+00 E= 3.983486D+00
MO Center= 1.1D-01, -2.7D-01, 3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.131957 10 C s 126 -8.291272 5 C s
39 -4.697069 2 C s 362 4.641422 18 H s
267 -4.414903 10 C s 188 -4.294926 7 C s
288 -4.293101 10 C dyy 130 4.157331 5 C s
83 -4.033967 3 C dxy 68 3.773605 3 C s
Vector 299 Occ=0.000000D+00 E= 3.991299D+00
MO Center= 2.0D+00, 8.0D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.685271 14 H pz 330 -0.648257 14 H pz
357 0.631320 17 H pz 229 -0.605527 8 C dxz
347 -0.606212 16 H pz 360 -0.604817 17 H pz
350 0.570814 16 H pz 171 -0.565626 6 C dxz
173 0.567846 6 C dyz 223 0.531238 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016651D+00
MO Center= 1.7D+00, 1.5D+00, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.708788 14 H pz 330 -0.659541 14 H pz
337 -0.645910 15 H pz 340 0.637488 15 H pz
202 -0.633482 7 C dyz 187 -0.539370 7 C pz
158 0.528933 6 C pz 347 0.514677 16 H pz
350 -0.508108 16 H pz 216 0.499448 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.042088D+00
MO Center= -1.2D+00, -4.7D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.733081 6 C s 126 -6.497322 5 C s
130 4.761376 5 C s 184 -4.764334 7 C s
68 4.692568 3 C s 246 -4.644144 9 C s
72 3.803302 3 C s 161 2.709652 6 C py
332 -2.575466 15 H s 131 2.556272 5 C px
Vector 302 Occ=0.000000D+00 E= 4.072757D+00
MO Center= 1.2D+00, 4.7D-01, -7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.426258 2 C s 213 -3.635212 8 C s
342 -3.503336 16 H s 170 3.443045 6 C dxy
209 3.205549 8 C s 227 2.868638 8 C dxx
322 2.734949 14 H s 74 2.542916 3 C py
199 2.358297 7 C dxy 73 2.281029 3 C px
Vector 303 Occ=0.000000D+00 E= 4.075252D+00
MO Center= -1.4D-01, -1.7D+00, 9.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -0.979311 10 C dyz 257 0.894285 9 C dxy
367 0.839812 18 H pz 370 -0.841646 18 H pz
352 0.714507 17 H s 213 0.687141 8 C s
184 -0.647880 7 C s 283 0.622577 10 C dyz
209 -0.591488 8 C s 342 0.557956 16 H s
Vector 304 Occ=0.000000D+00 E= 4.084989D+00
MO Center= 1.4D+00, 3.8D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.667973 9 C dxy 184 3.572949 7 C s
352 -3.341883 17 H s 332 3.011735 15 H s
201 -2.933299 7 C dyy 180 -2.591311 7 C s
141 2.567304 5 C dxy 271 -2.412949 10 C s
155 2.320872 6 C s 238 2.296005 9 C s
Vector 305 Occ=0.000000D+00 E= 4.113980D+00
MO Center= 6.9D-01, -1.2D-02, -3.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.008417 5 C s 213 -11.541426 8 C s
155 -11.377630 6 C s 184 10.289111 7 C s
242 9.835054 9 C s 271 -7.312148 10 C s
227 5.491195 8 C dxx 342 -5.237313 16 H s
209 4.644927 8 C s 201 -4.083081 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.132414D+00
MO Center= 1.1D+00, 3.2D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.569310 10 C s 155 6.112381 6 C s
184 -4.970498 7 C s 362 -4.004772 18 H s
242 3.695932 9 C s 288 3.577977 10 C dyy
322 3.575466 14 H s 128 -2.860433 5 C py
267 2.512564 10 C s 352 2.513740 17 H s
Vector 307 Occ=0.000000D+00 E= 4.139925D+00
MO Center= 7.7D-01, 8.8D-02, -3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.664111 5 C dxx 126 -4.310386 5 C s
122 4.121505 5 C s 155 4.009134 6 C s
72 3.666067 3 C s 130 3.669163 5 C s
322 3.306397 14 H s 151 -3.161574 6 C s
64 -3.112901 3 C s 172 -3.105599 6 C dyy
Vector 308 Occ=0.000000D+00 E= 4.157784D+00
MO Center= 7.2D-01, 6.4D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.230015 9 C s 213 6.814315 8 C s
184 -5.823600 7 C s 271 5.239860 10 C s
126 -3.741009 5 C s 238 3.608852 9 C s
43 2.917508 2 C s 246 -2.899473 9 C s
155 2.878923 6 C s 352 -2.842942 17 H s
Vector 309 Occ=0.000000D+00 E= 4.204985D+00
MO Center= 1.3D+00, 6.6D-01, -8.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.463308 7 C s 242 8.909831 9 C s
271 -8.319593 10 C s 155 -6.808377 6 C s
217 6.716430 8 C s 213 -6.632110 8 C s
130 5.742394 5 C s 180 -4.446454 7 C s
131 3.845403 5 C px 267 3.643586 10 C s
Vector 310 Occ=0.000000D+00 E= 4.217005D+00
MO Center= -2.4D+00, -8.2D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.884141 3 C s 155 1.855527 6 C s
271 1.842868 10 C s 69 -1.750956 3 C px
217 -1.737793 8 C s 140 1.616180 5 C dxx
41 -1.565236 2 C py 188 -1.568254 7 C s
72 1.528349 3 C s 275 1.454285 10 C s
Vector 311 Occ=0.000000D+00 E= 4.233608D+00
MO Center= 1.3D+00, 1.7D-01, -9.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.372888 8 C s 126 -4.362705 5 C s
217 -4.093566 8 C s 72 2.954122 3 C s
184 -2.623552 7 C s 97 2.568171 4 O s
272 -2.575555 10 C px 185 -2.404717 7 C px
198 2.144419 7 C dxx 151 -2.059938 6 C s
Vector 312 Occ=0.000000D+00 E= 4.237915D+00
MO Center= 1.4D-02, -5.5D-02, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.792907 9 C s 213 -3.433192 8 C s
217 3.252700 8 C s 244 2.614955 9 C py
215 2.542757 8 C py 246 -2.357254 9 C s
257 -2.278395 9 C dxy 159 -2.107030 6 C s
275 -2.059702 10 C s 43 2.049342 2 C s
Vector 313 Occ=0.000000D+00 E= 4.261653D+00
MO Center= -1.4D-01, -1.9D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.887355 9 C s 39 3.754438 2 C s
215 3.753483 8 C py 244 3.034760 9 C py
185 -2.758172 7 C px 155 -2.669911 6 C s
246 -2.262986 9 C s 273 -1.907817 10 C py
40 1.876913 2 C px 217 1.782568 8 C s
Vector 314 Occ=0.000000D+00 E= 4.290661D+00
MO Center= -4.7D-01, -1.2D+00, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.587070 8 C s 40 5.270298 2 C px
126 4.108513 5 C s 69 -4.001089 3 C px
10 3.730029 1 O s 242 3.520999 9 C s
215 2.744937 8 C py 185 -2.580012 7 C px
97 -2.548096 4 O s 246 -2.492857 9 C s
Vector 315 Occ=0.000000D+00 E= 4.358825D+00
MO Center= 9.9D-01, 4.4D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.261450 5 C s 209 4.125544 8 C s
242 4.000045 9 C s 238 -3.927719 9 C s
39 3.880320 2 C s 342 -3.722068 16 H s
230 3.631414 8 C dyy 130 -3.511386 5 C s
180 -3.462659 7 C s 213 -3.446906 8 C s
Vector 316 Occ=0.000000D+00 E= 4.396247D+00
MO Center= 3.1D-02, -8.4D-01, 6.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.755975 5 C py 43 7.017633 2 C s
272 -7.019956 10 C px 243 -4.871666 9 C px
185 4.842555 7 C px 215 -4.705787 8 C py
156 4.023706 6 C px 157 3.734056 6 C py
242 3.625547 9 C s 188 -3.581918 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413692D+00
MO Center= 4.7D-01, -3.7D-01, -6.5D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.858887 5 C py 272 -4.816442 10 C px
157 4.337964 6 C py 185 4.160739 7 C px
215 -3.890462 8 C py 156 3.834346 6 C px
141 3.496799 5 C dxy 243 -3.364887 9 C px
246 2.645203 9 C s 83 2.558222 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475002D+00
MO Center= 1.5D+00, 2.9D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.147434 17 H s 362 -6.704356 18 H s
170 6.616880 6 C dxy 257 5.784354 9 C dxy
288 5.616615 10 C dyy 322 5.159698 14 H s
184 4.615994 7 C s 155 -4.575347 6 C s
332 -4.471011 15 H s 188 -3.666960 7 C s
Vector 319 Occ=0.000000D+00 E= 4.522533D+00
MO Center= 5.6D-01, 3.5D-01, -4.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.655390 5 C s 213 -5.272754 8 C s
180 -5.141653 7 C s 122 -4.799210 5 C s
230 4.671314 8 C dyy 151 4.580713 6 C s
209 4.550160 8 C s 238 -4.515467 9 C s
322 -4.494182 14 H s 143 -4.467452 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593525D+00
MO Center= 5.9D-01, -4.4D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.601099 10 C s 126 -7.102961 5 C s
155 6.938664 6 C s 143 5.734784 5 C dyy
342 5.721892 16 H s 242 -5.452349 9 C s
170 -5.410767 6 C dxy 68 -5.291582 3 C s
227 -4.796027 8 C dxx 130 4.625741 5 C s
Vector 321 Occ=0.000000D+00 E= 4.690381D+00
MO Center= 1.4D+00, 8.6D-01, -9.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.780362 7 C s 362 2.702605 18 H s
246 -2.029095 9 C s 271 -1.958633 10 C s
288 -1.883015 10 C dyy 332 -1.663501 15 H s
277 1.592682 10 C py 188 1.522958 7 C s
333 -1.474034 15 H s 155 1.437511 6 C s
Vector 322 Occ=0.000000D+00 E= 4.700428D+00
MO Center= 2.0D+00, 2.5D-02, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.327930 5 C s 131 3.437829 5 C px
242 2.502115 9 C s 217 2.438162 8 C s
213 2.386672 8 C s 72 2.328536 3 C s
246 -2.259880 9 C s 170 2.140571 6 C dxy
322 2.124975 14 H s 188 -2.072481 7 C s
Vector 323 Occ=0.000000D+00 E= 4.779282D+00
MO Center= -1.2D-01, -6.0D-01, 5.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.115479 2 C s 131 3.672832 5 C px
155 3.460151 6 C s 159 -3.012589 6 C s
74 2.933296 3 C py 271 2.677243 10 C s
73 2.652774 3 C px 246 -2.568791 9 C s
217 2.513726 8 C s 170 -2.421776 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959603D+00
MO Center= 1.9D-01, -5.7D-02, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.008720 5 C s 43 -3.754324 2 C s
188 -3.468423 7 C s 217 3.352168 8 C s
72 2.854914 3 C s 131 2.547287 5 C px
123 -2.325680 5 C px 126 2.123269 5 C s
73 -1.867860 3 C px 122 -1.838234 5 C s
Vector 325 Occ=0.000000D+00 E= 5.015408D+00
MO Center= -1.6D+00, -1.6D+00, 2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.281225 2 C pz 51 -1.112081 2 C dyz
49 0.849308 2 C dxz 307 0.688031 12 H pz
302 0.682058 12 H s 312 -0.681424 13 H s
313 0.647179 13 H s 317 0.639300 13 H pz
303 -0.604447 12 H s 96 0.480376 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.043014D+00
MO Center= -2.4D+00, -1.2D-01, 2.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.274070 4 O pz 92 -1.022235 4 O pz
9 0.907680 1 O pz 100 -0.862875 4 O pz
5 -0.734404 1 O pz 13 -0.648676 1 O pz
133 0.626170 5 C pz 75 -0.558031 3 C pz
104 0.502153 4 O pz 304 -0.469367 12 H s
Vector 327 Occ=0.000000D+00 E= 5.090594D+00
MO Center= 1.9D+00, 8.3D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.920610 5 C py 286 -1.848291 10 C dxy
141 1.725283 5 C dxy 182 1.552030 7 C py
211 1.524056 8 C py 180 -1.464772 7 C s
124 1.457028 5 C py 228 -1.450094 8 C dxy
155 -1.398209 6 C s 153 1.323092 6 C py
Vector 328 Occ=0.000000D+00 E= 5.104838D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.086277 9 C py 259 -1.900017 9 C dyy
352 1.843693 17 H s 217 -1.792081 8 C s
257 1.709707 9 C dxy 275 1.707613 10 C s
209 1.692014 8 C s 246 1.687490 9 C s
362 -1.668604 18 H s 43 -1.643846 2 C s
Vector 329 Occ=0.000000D+00 E= 5.114096D+00
MO Center= -2.6D+00, -1.1D+00, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.666042 2 C pz 9 -1.259861 1 O pz
304 1.036777 12 H s 5 0.985920 1 O pz
75 -0.982360 3 C pz 13 0.977015 1 O pz
314 -0.978392 13 H s 96 0.827002 4 O pz
302 -0.677412 12 H s 312 0.653882 13 H s
Vector 330 Occ=0.000000D+00 E= 5.144327D+00
MO Center= 1.2D+00, 1.0D-02, -7.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.572497 2 C s 130 -2.919119 5 C s
74 2.679638 3 C py 332 2.587655 15 H s
201 -2.505383 7 C dyy 188 2.056703 7 C s
277 1.896716 10 C py 73 1.835971 3 C px
151 1.840105 6 C s 172 1.770638 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239405D+00
MO Center= 2.0D+00, 4.7D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.062120 8 C dxx 257 4.764040 9 C dxy
201 -4.569119 7 C dyy 342 -4.205496 16 H s
170 -3.798653 6 C dxy 352 3.801901 17 H s
332 3.626219 15 H s 68 -3.493976 3 C s
288 3.390701 10 C dyy 180 -3.064198 7 C s
Vector 332 Occ=0.000000D+00 E= 5.291866D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.667499 7 C px 228 2.478785 8 C dxy
199 -2.459914 7 C dxy 211 -2.401106 8 C py
124 2.384066 5 C py 141 2.235918 5 C dxy
152 2.209583 6 C px 268 -2.135390 10 C px
188 -2.037725 7 C s 246 2.045337 9 C s
Vector 333 Occ=0.000000D+00 E= 5.400222D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.459525 5 C dxy 43 4.155735 2 C s
130 -3.363168 5 C s 74 2.556732 3 C py
69 -2.468452 3 C px 127 -2.166865 5 C px
288 2.166175 10 C dyy 267 2.118258 10 C s
83 2.094100 3 C dxy 73 2.035277 3 C px
Vector 334 Occ=0.000000D+00 E= 5.805691D+00
MO Center= -2.7D+00, -1.3D+00, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.397911 2 C s 70 2.937149 3 C py
43 2.613107 2 C s 127 2.142746 5 C px
82 2.085494 3 C dxx 271 -1.808622 10 C s
74 1.675600 3 C py 69 1.647697 3 C px
68 -1.419612 3 C s 36 1.313252 2 C px
Vector 335 Occ=0.000000D+00 E= 5.986402D+00
MO Center= -3.0D+00, -1.4D+00, 3.2D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.971443 8 C s 292 1.816585 11 H s
72 -1.600908 3 C s 8 -1.560582 1 O py
7 1.180972 1 O px 126 -1.162400 5 C s
39 1.131824 2 C s 127 1.127267 5 C px
160 -1.078132 6 C px 130 -1.052380 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277382D+00
MO Center= -1.9D+00, 4.4D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.706069 3 C dxy 65 2.377325 3 C px
143 2.380547 5 C dyy 155 2.062126 6 C s
66 -1.720751 3 C py 95 -1.713655 4 O py
170 -1.663740 6 C dxy 94 1.650155 4 O px
217 1.641546 8 C s 257 1.591723 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806611D+00
MO Center= -2.1D+00, 7.2D-01, 2.7D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.391849 4 O dxz 109 1.358943 4 O dyz
113 -0.743763 4 O dxz 115 -0.728160 4 O dyz
84 0.452696 3 C dxz 86 0.453464 3 C dyz
57 0.433904 2 C dyz 142 0.344934 5 C dxz
131 0.152497 5 C px 22 0.150109 1 O dyz
Vector 338 Occ=0.000000D+00 E= 6.938302D+00
MO Center= -3.0D+00, -1.3D+00, 3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.755405 1 O dyz 28 -1.078913 1 O dyz
39 -0.715988 2 C s 83 -0.677728 3 C dxy
57 0.547498 2 C dyz 106 -0.463498 4 O dxy
217 0.406382 8 C s 55 -0.368051 2 C dxz
110 0.368932 4 O dzz 141 -0.354981 5 C dxy
Vector 339 Occ=0.000000D+00 E= 6.943301D+00
MO Center= -2.4D+00, 1.5D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.500919 3 C dxy 39 1.436647 2 C s
217 -1.107917 8 C s 106 0.948110 4 O dxy
22 0.831553 1 O dyz 110 -0.819703 4 O dzz
141 0.735418 5 C dxy 112 -0.676816 4 O dxy
127 0.646892 5 C px 35 -0.639651 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989679D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.298048 1 O dxz 109 -1.043071 4 O dyz
107 1.016260 4 O dxz 26 -0.846213 1 O dxz
115 0.733944 4 O dyz 113 -0.709592 4 O dxz
42 0.492482 2 C pz 57 -0.451839 2 C dyz
86 0.397354 3 C dyz 84 -0.392685 3 C dxz
Vector 341 Occ=0.000000D+00 E= 7.093036D+00
MO Center= -2.6D+00, -5.6D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.465070 1 O dxz 26 -1.089581 1 O dxz
109 0.977785 4 O dyz 107 -0.944643 4 O dxz
55 -0.854256 2 C dxz 115 -0.758593 4 O dyz
113 0.732557 4 O dxz 84 0.615575 3 C dxz
86 -0.609970 3 C dyz 100 0.433826 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.205394D+00
MO Center= -2.9D+00, -1.2D+00, 3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.769470 1 O s 43 -2.606605 2 C s
130 1.750112 5 C s 19 -1.395175 1 O dxy
217 1.323662 8 C s 12 1.294195 1 O py
74 -1.261408 3 C py 292 -1.213695 11 H s
40 1.169294 2 C px 25 1.121958 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287376D+00
MO Center= -2.9D+00, -1.1D+00, 3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.170719 1 O s 97 2.805718 4 O s
39 -2.394006 2 C s 130 2.372442 5 C s
70 -2.347071 3 C py 271 2.206104 10 C s
188 -1.961870 7 C s 128 1.934617 5 C py
68 1.810030 3 C s 72 1.619754 3 C s
Vector 344 Occ=0.000000D+00 E= 7.328906D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.959384 4 O s 271 2.900524 10 C s
10 -2.645516 1 O s 85 -2.607199 3 C dyy
70 -2.141787 3 C py 98 2.108711 4 O px
35 1.911988 2 C s 128 1.865707 5 C py
39 -1.856256 2 C s 126 -1.697478 5 C s
Vector 345 Occ=0.000000D+00 E= 7.359969D+00
MO Center= -2.3D+00, 2.0D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.170536 4 O s 82 -2.703491 3 C dxx
141 2.332456 5 C dxy 126 -2.214859 5 C s
43 -2.114922 2 C s 99 -2.104514 4 O py
74 -1.593390 3 C py 130 1.580483 5 C s
170 1.566464 6 C dxy 83 1.500792 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498857D+00
MO Center= -3.1D+00, -1.5D+00, 3.3D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.319061 2 C s 246 -2.555354 9 C s
74 2.510635 3 C py 72 2.447810 3 C s
217 -2.414223 8 C s 73 2.245374 3 C px
97 -2.177679 4 O s 276 2.098786 10 C px
292 1.834686 11 H s 131 1.663955 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557444D+00
MO Center= 1.7D+00, 5.7D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.381044 8 C s 180 3.056626 7 C s
238 3.060259 9 C s 151 2.982121 6 C s
267 2.892058 10 C s 122 2.339683 5 C s
213 2.292048 8 C s 126 2.031465 5 C s
130 -2.016084 5 C s 242 1.856438 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689139D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.628375 6 C s 238 -3.639380 9 C s
180 3.429885 7 C s 267 -3.356550 10 C s
242 -2.760862 9 C s 184 2.664735 7 C s
155 2.451718 6 C s 271 -2.363873 10 C s
168 -1.658034 6 C dzz 166 -1.647728 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701532D+00
MO Center= 1.3D+00, 4.4D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.526810 5 C s 209 -3.684862 8 C s
126 3.324975 5 C s 213 -3.099840 8 C s
267 2.505550 10 C s 217 -2.144683 8 C s
139 -2.056585 5 C dzz 134 -2.025149 5 C dxx
137 -2.012921 5 C dyy 151 1.991159 6 C s
Vector 350 Occ=0.000000D+00 E= 8.828121D+00
MO Center= -1.6D+00, -1.5D+00, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.037532 2 C s 35 5.368519 2 C s
43 4.359211 2 C s 217 4.016593 8 C s
47 -3.094040 2 C dxx 52 -3.106968 2 C dzz
50 -3.076388 2 C dyy 53 -3.069222 2 C dxx
58 -3.049296 2 C dzz 159 -2.971679 6 C s
Vector 351 Occ=0.000000D+00 E= 8.845882D+00
MO Center= -1.1D+00, -1.2D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.099057 3 C s 64 5.947078 3 C s
79 -2.934084 3 C dyy 76 -2.905212 3 C dxx
81 -2.906776 3 C dzz 85 -2.502720 3 C dyy
87 -2.401358 3 C dzz 82 -2.371300 3 C dxx
72 -2.022464 3 C s 60 -1.646770 3 C s
Vector 352 Occ=0.000000D+00 E= 8.939488D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.348643 9 C s 155 5.604151 6 C s
246 -5.272307 9 C s 271 -3.917094 10 C s
184 -3.253925 7 C s 238 3.189014 9 C s
217 3.073795 8 C s 151 2.998639 6 C s
275 -2.877692 10 C s 213 -2.810586 8 C s
Vector 353 Occ=0.000000D+00 E= 8.945935D+00
MO Center= 1.4D+00, 5.5D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.796128 8 C s 130 6.994892 5 C s
188 -6.223658 7 C s 213 -5.578075 8 C s
126 -5.400208 5 C s 184 5.238724 7 C s
159 -4.407081 6 C s 271 4.303650 10 C s
68 4.105721 3 C s 275 -3.691619 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054479D+00
MO Center= 1.3D+00, 5.0D-01, -8.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.190728 5 C s 155 -6.889383 6 C s
271 -6.502744 10 C s 184 6.269620 7 C s
242 6.042445 9 C s 213 -5.640588 8 C s
68 -2.485719 3 C s 217 2.483819 8 C s
151 -2.408550 6 C s 267 -2.313983 10 C s
Vector 355 Occ=0.000000D+00 E= 1.779487D+01
MO Center= -3.0D+00, -1.3D+00, 3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.006872 1 O s 10 6.001621 1 O s
43 3.876960 2 C s 97 -3.204391 4 O s
14 -3.184927 1 O s 18 -3.032610 1 O dxx
93 -3.042561 4 O s 21 -3.023155 1 O dyy
23 -3.034207 1 O dzz 130 -2.698007 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784043D+01
MO Center= -2.3D+00, 3.4D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.070605 4 O s 93 6.858624 4 O s
43 3.798214 2 C s 6 3.194652 1 O s
105 -3.038411 4 O dxx 108 -3.036361 4 O dyy
110 -3.028866 4 O dzz 116 -2.639801 4 O dzz
111 -2.581228 4 O dxx 114 -2.577575 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455726D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.848775 9 C s 180 2.788306 7 C s
209 2.758589 8 C s 238 2.749851 9 C s
184 2.733886 7 C s 151 2.666569 6 C s
39 2.512885 2 C s 267 2.360723 10 C s
72 -2.281310 3 C s 155 2.224092 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561334D+01
MO Center= 1.2D-01, -3.0D-01, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.714154 8 C s 39 6.454995 2 C s
213 -5.383269 8 C s 68 4.897535 3 C s
159 -4.305191 6 C s 43 4.204169 2 C s
35 3.529180 2 C s 209 -3.433899 8 C s
131 3.308935 5 C px 64 3.058373 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573209D+01
MO Center= -1.1D-01, -2.8D-01, 5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.098764 2 C s 68 -4.494254 3 C s
155 -4.231282 6 C s 267 2.839136 10 C s
31 -2.718678 2 C s 35 2.705310 2 C s
43 2.712756 2 C s 151 -2.490072 6 C s
53 -2.161323 2 C dxx 58 -2.113649 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581378D+01
MO Center= 2.1D+00, 4.7D-01, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.993654 9 C s 184 -5.933557 7 C s
246 -4.147545 9 C s 238 3.940140 9 C s
155 3.575968 6 C s 180 -3.455534 7 C s
234 -3.340253 9 C s 176 2.860658 7 C s
256 -2.726300 9 C dxx 188 2.569318 7 C s
Vector 361 Occ=0.000000D+00 E= 3.593641D+01
MO Center= 7.1D-01, -1.2D-01, -2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.391670 8 C s 188 6.052710 7 C s
43 5.910869 2 C s 271 -5.907554 10 C s
130 -5.700425 5 C s 39 5.183215 2 C s
184 -4.287772 7 C s 213 3.871387 8 C s
267 -3.313522 10 C s 74 2.952421 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601873D+01
MO Center= 2.5D-01, 4.8D-01, 2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.640341 8 C s 130 6.530710 5 C s
213 -4.743411 8 C s 246 -4.702093 9 C s
126 -4.464116 5 C s 159 -4.068100 6 C s
275 -4.069909 10 C s 64 -3.819040 3 C s
72 3.657430 3 C s 242 3.625819 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621503D+01
MO Center= 4.0D-01, 2.1D-01, 1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.962251 5 C s 217 -5.078352 8 C s
68 -4.395340 3 C s 122 4.090443 5 C s
118 -3.046531 5 C s 143 -2.738982 5 C dyy
267 2.709932 10 C s 130 -2.626577 5 C s
151 2.629993 6 C s 85 2.119069 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664213D+01
MO Center= 1.1D+00, 3.7D-01, -6.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.249393 5 C s 155 -5.087891 6 C s
271 -4.702838 10 C s 68 -4.035475 3 C s
184 3.838664 7 C s 242 3.753214 9 C s
267 -3.639858 10 C s 180 3.475426 7 C s
151 -3.239061 6 C s 238 3.246872 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747426D+01
MO Center= -3.0D+00, -1.4D+00, 3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.133182 1 O s 6 4.954870 1 O s
43 4.465086 2 C s 2 -4.076515 1 O s
14 -3.588891 1 O s 130 -3.098647 5 C s
97 -2.868274 4 O s 1 2.538347 1 O s
24 -2.387296 1 O dxx 27 -2.352240 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760497D+01
MO Center= -2.3D+00, 4.4D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.393358 4 O s 93 4.797678 4 O s
89 -4.088233 4 O s 43 4.057542 2 C s
88 2.540655 4 O s 116 -2.493141 4 O dzz
111 -2.453980 4 O dxx 114 -2.439348 4 O dyy
105 -2.233592 4 O dxx 108 -2.234807 4 O dyy
center of mass
--------------
x = -0.08135989 y = 0.00007191 z = 0.09358073
moments of inertia (a.u.)
------------------
747.998470119436 -583.162033743562 200.247159509783
-583.162033743562 2050.819448205103 53.967762206373
200.247159509783 53.967762206373 2747.745479494872
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.645094 1.755561 1.755561 -1.866027
1 0 1 0 0.039582 0.847478 0.847478 -1.655374
1 0 0 1 -0.166539 -3.232614 -3.232614 6.298690
2 2 0 0 -46.725940 -571.449160 -571.449160 1096.172379
2 1 1 0 -1.862013 -158.027185 -158.027185 314.192356
2 1 0 1 0.275850 54.292975 54.292975 -108.310101
2 0 2 0 -42.197006 -227.617598 -227.617598 413.038189
2 0 1 1 0.109198 14.700549 14.700549 -29.291900
2 0 0 2 -45.404917 -31.140154 -31.140154 16.875391
Line search:
step= 1.00 grad=-6.6D-05 hess= 1.8D-05 energy= -460.264502 mode=downhill
new step= 1.80 predicted energy= -460.264514
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 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.12819498 -1.66669092 0.32490131
2 C 6.0000 -1.73297800 -1.58693718 0.21461934
3 C 6.0000 -1.26739448 -0.13510923 0.18411479
4 O 8.0000 -2.11144306 0.73989239 0.26816929
5 C 6.0000 0.17706973 0.18024612 0.03347136
6 C 6.0000 0.57018639 1.52258974 -0.00461626
7 C 6.0000 1.90833606 1.85656201 -0.14279640
8 C 6.0000 2.87031941 0.85312242 -0.24505232
9 C 6.0000 2.48891958 -0.48457836 -0.20906966
10 C 6.0000 1.14839585 -0.82050495 -0.06888742
11 H 1.0000 -3.44316758 -0.75019481 0.36246816
12 H 1.0000 -1.39092188 -2.08504611 -0.69999562
13 H 1.0000 -1.25628184 -2.10015942 1.05759396
14 H 1.0000 -0.19077400 2.28558608 0.07603071
15 H 1.0000 2.20725521 2.89521319 -0.17236631
16 H 1.0000 3.91423423 1.11420552 -0.35338219
17 H 1.0000 3.23504690 -1.26277924 -0.28933117
18 H 1.0000 0.86698997 -1.86371724 -0.04345906
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.3582411506
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.8851833782 -1.6420526310 6.1469457127
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58084E-07
Largest S eigenvalue : 5.73129E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.58D-07 1.98D-06 2.80D-06 5.73D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 5199.5
Time prior to 1st pass: 5199.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2644417147 -9.45D+02 2.46D-04 5.21D-04 5233.0
d= 0,ls=0.0,diis 2 -460.2645153751 -7.37D-05 1.48D-05 7.47D-06 5266.6
d= 0,ls=0.0,diis 3 -460.2645151180 2.57D-07 5.64D-06 1.31D-05 5300.1
Total DFT energy = -460.264515117961
One electron energy = -1584.134556531538
Coulomb energy = 703.153221533525
Exchange-Corr. energy = -63.641421270577
Nuclear repulsion energy = 484.358241150630
Numeric. integr. density = 71.999939210807
Total iterative time = 100.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913989D+01
MO Center= -2.1D+00, 7.4D-01, 2.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043953 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912887D+01
MO Center= -3.1D+00, -1.7D+00, 3.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035649 1 O s 43 0.030679 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028190D+01
MO Center= -1.3D+00, -1.4D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452934 3 C s
68 0.060663 3 C s 64 0.034387 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023719D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565297 2 C s 31 0.452907 2 C s
39 0.078140 2 C s 43 0.052971 2 C s
35 0.030102 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020882D+01
MO Center= 2.2D-01, 1.4D-01, 2.9D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553327 5 C s 118 0.443038 5 C s
262 0.113594 10 C s 263 0.090997 10 C s
126 0.051316 5 C s 130 -0.041395 5 C s
122 0.036012 5 C s 217 -0.035487 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020740D+01
MO Center= 1.1D+00, -7.8D-01, -6.5D-02, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.552934 10 C s 263 0.442854 10 C s
117 -0.113634 5 C s 118 -0.090980 5 C s
267 0.039747 10 C s 271 0.039520 10 C s
217 0.030765 8 C s 188 -0.028920 7 C s
233 0.027827 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020471D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561999 8 C s 205 0.450283 8 C s
213 0.052796 8 C s 217 -0.050423 8 C s
233 0.049858 9 C s 234 0.040046 9 C s
209 0.037360 8 C s 130 -0.036348 5 C s
175 0.032241 7 C s 176 0.025930 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020142D+01
MO Center= 2.5D+00, -4.7D-01, -2.1D-01, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562011 9 C s 234 0.450255 9 C s
242 0.050996 9 C s 204 -0.049423 8 C s
205 -0.039513 8 C s 238 0.037065 9 C s
217 0.034281 8 C s 262 -0.027934 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020067D+01
MO Center= 6.9D-01, 1.5D+00, -1.7D-02, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.538613 6 C s 147 0.431471 6 C s
175 0.168916 7 C s 176 0.135438 7 C s
155 0.040889 6 C s 151 0.038449 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019961D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.538210 7 C s 176 0.431162 7 C s
146 -0.169608 6 C s 147 -0.135743 6 C s
184 0.050066 7 C s 180 0.035992 7 C s
217 0.035966 8 C s 188 -0.033400 7 C s
204 -0.031043 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075257D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.430127 4 O s 97 0.307805 4 O s
64 0.205572 3 C s 6 0.181470 1 O s
89 -0.148443 4 O s 10 0.110199 1 O s
35 0.098201 2 C s 88 -0.096372 4 O s
68 0.093801 3 C s 60 -0.091113 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024117D+00
MO Center= -2.8D+00, -1.2D+00, 3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475182 1 O s 10 0.314606 1 O s
93 -0.205562 4 O s 2 -0.160250 1 O s
97 -0.150400 4 O s 35 0.127947 2 C s
1 -0.103890 1 O s 291 0.080863 11 H s
89 0.070301 4 O s 36 -0.067869 2 C px
Vector 13 Occ=2.000000D+00 E=-8.862669D-01
MO Center= 1.4D+00, 4.4D-01, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.221213 5 C s 267 0.220545 10 C s
151 0.205586 6 C s 209 0.200238 8 C s
238 0.198035 9 C s 180 0.191878 7 C s
126 0.085121 5 C s 118 -0.083999 5 C s
263 -0.080142 10 C s 147 -0.074914 6 C s
Vector 14 Occ=2.000000D+00 E=-7.936964D-01
MO Center= 9.0D-01, 2.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260306 5 C s 209 -0.250977 8 C s
180 -0.186680 7 C s 64 0.164415 3 C s
267 0.135328 10 C s 238 -0.124479 9 C s
35 0.113991 2 C s 93 -0.112924 4 O s
97 -0.106322 4 O s 118 -0.097595 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749050D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278929 6 C s 238 -0.271943 9 C s
267 -0.224428 10 C s 180 0.218684 7 C s
242 -0.103830 9 C s 147 -0.103067 6 C s
234 0.101273 9 C s 155 0.096228 6 C s
263 0.082902 10 C s 176 -0.081414 7 C s
Vector 16 Occ=2.000000D+00 E=-7.285162D-01
MO Center= -8.3D-01, -7.8D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342906 2 C s 64 0.178285 3 C s
6 -0.155743 1 O s 209 0.151938 8 C s
31 -0.119691 2 C s 267 -0.117385 10 C s
130 0.109775 5 C s 10 -0.106994 1 O s
66 -0.101023 3 C py 39 0.096100 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490623D-01
MO Center= 7.5D-01, 1.6D-01, -2.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226736 8 C s 122 0.183536 5 C s
267 -0.172570 10 C s 35 -0.152191 2 C s
64 0.150242 3 C s 180 -0.138352 7 C s
43 0.114744 2 C s 65 0.103510 3 C px
130 -0.103089 5 C s 151 -0.092975 6 C s
Vector 18 Occ=2.000000D+00 E=-6.305153D-01
MO Center= 1.3D+00, 3.8D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225576 9 C s 151 0.220562 6 C s
180 -0.181947 7 C s 267 -0.179674 10 C s
124 0.133412 5 C py 211 -0.127008 8 C py
120 0.094477 5 C py 35 0.093280 2 C s
207 -0.091032 8 C py 268 0.090923 10 C px
Vector 19 Occ=2.000000D+00 E=-5.785886D-01
MO Center= -4.3D-02, -1.5D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234086 3 C s 93 -0.138146 4 O s
217 0.138573 8 C s 123 -0.125278 5 C px
97 -0.123814 4 O s 122 -0.108353 5 C s
37 0.106420 2 C py 238 0.104561 9 C s
153 0.102645 6 C py 7 -0.100586 1 O px
Vector 20 Occ=2.000000D+00 E=-5.498749D-01
MO Center= -1.9D-01, -1.6D-01, 6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.213658 2 C s 37 -0.135121 2 C py
74 0.133490 3 C py 8 -0.122271 1 O py
73 0.111853 3 C px 66 0.109504 3 C py
130 -0.104298 5 C s 65 0.098815 3 C px
269 -0.098172 10 C py 362 0.096309 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144972D-01
MO Center= -4.4D-02, 1.4D-01, 4.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142900 4 O px 97 -0.139355 4 O s
64 0.135665 3 C s 210 -0.127629 8 C px
151 -0.120290 6 C s 180 0.114302 7 C s
93 -0.111296 4 O s 8 -0.108228 1 O py
66 0.108184 3 C py 98 0.107797 4 O px
Vector 22 Occ=2.000000D+00 E=-4.852115D-01
MO Center= -1.3D+00, -8.9D-01, 8.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.215802 2 C pz 302 -0.155045 12 H s
34 0.151932 2 C pz 67 0.133481 3 C pz
42 0.117786 2 C pz 301 -0.110964 12 H s
312 0.111180 13 H s 9 0.109834 1 O pz
43 -0.108888 2 C s 96 0.098007 4 O pz
Vector 23 Occ=2.000000D+00 E=-4.848920D-01
MO Center= -4.8D-01, -2.0D-01, 1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194384 2 C s 130 -0.146218 5 C s
97 0.143431 4 O s 95 0.135873 4 O py
65 0.135182 3 C px 93 0.124171 4 O s
312 0.115680 13 H s 38 0.113203 2 C pz
74 0.109399 3 C py 72 -0.097712 3 C s
Vector 24 Occ=2.000000D+00 E=-4.754461D-01
MO Center= 2.6D-01, -1.8D-01, 1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163397 5 C s 7 0.146163 1 O px
72 0.143896 3 C s 268 -0.136466 10 C px
36 -0.128006 2 C px 124 -0.127262 5 C py
182 0.114145 7 C py 239 0.113821 9 C px
43 -0.112361 2 C s 11 0.106648 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651013D-01
MO Center= 1.1D+00, 4.5D-01, -6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157029 9 C py 153 0.145201 6 C py
122 -0.141093 5 C s 181 -0.111577 7 C px
236 0.110842 9 C py 211 -0.109785 8 C py
94 0.104586 4 O px 209 0.104149 8 C s
149 0.101519 6 C py 182 -0.099673 7 C py
Vector 26 Occ=2.000000D+00 E=-4.489828D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156397 9 C px 152 0.150761 6 C px
322 -0.133171 14 H s 352 0.129951 17 H s
269 -0.127515 10 C py 182 -0.126734 7 C py
153 -0.125038 6 C py 240 -0.111720 9 C py
235 0.109568 9 C px 148 0.105268 6 C px
Vector 27 Occ=2.000000D+00 E=-4.327992D-01
MO Center= -1.2D+00, -2.8D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172446 1 O px 94 -0.164924 4 O px
95 0.144806 4 O py 97 0.144146 4 O s
130 0.136155 5 C s 11 0.133047 1 O px
36 -0.129399 2 C px 66 -0.124165 3 C py
37 0.118865 2 C py 3 0.117375 1 O px
Vector 28 Occ=2.000000D+00 E=-4.107543D-01
MO Center= -3.6D-01, -9.2D-03, 8.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.182453 4 O pz 100 0.155189 4 O pz
125 0.153395 5 C pz 67 0.140459 3 C pz
92 0.124390 4 O pz 38 -0.119570 2 C pz
154 0.114059 6 C pz 270 0.110911 10 C pz
9 -0.100583 1 O pz 121 0.097610 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.878340D-01
MO Center= 1.4D+00, 4.1D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158041 8 C px 152 0.138497 6 C px
181 -0.136382 7 C px 342 0.135919 16 H s
239 -0.134422 9 C px 268 0.133352 10 C px
341 0.117363 16 H s 206 0.110945 8 C px
214 0.100771 8 C px 240 -0.100607 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806449D-01
MO Center= 7.4D-02, 3.9D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247254 4 O pz 100 0.210948 4 O pz
92 0.168466 4 O pz 67 0.138564 3 C pz
212 -0.137106 8 C pz 241 -0.134054 9 C pz
183 -0.123911 7 C pz 270 -0.108721 10 C pz
63 0.094128 3 C pz 154 -0.093060 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717285D-01
MO Center= 8.6D-01, 3.7D-01, -4.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136682 8 C py 124 0.126568 5 C py
322 -0.124847 14 H s 182 0.120261 7 C py
153 -0.118089 6 C py 240 0.114849 9 C py
8 0.112490 1 O py 43 -0.109818 2 C s
269 -0.110121 10 C py 352 -0.107527 17 H s
Vector 32 Occ=2.000000D+00 E=-3.565815D-01
MO Center= -1.8D+00, -8.6D-01, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.267893 1 O py 12 0.214319 1 O py
4 0.187123 1 O py 10 -0.182665 1 O s
6 -0.136178 1 O s 94 0.135142 4 O px
7 0.132232 1 O px 66 0.132339 3 C py
11 0.120491 1 O px 98 0.117923 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925405D-01
MO Center= -1.1D+00, -6.9D-01, 1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.299167 1 O pz 13 0.276724 1 O pz
5 0.205859 1 O pz 212 0.127706 8 C pz
183 0.123542 7 C pz 125 -0.122523 5 C pz
303 0.114936 12 H s 96 0.110754 4 O pz
313 -0.109714 13 H s 270 -0.108902 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.846014D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265207 4 O py 99 0.258358 4 O py
94 0.250555 4 O px 98 0.244050 4 O px
91 0.185824 4 O py 90 0.174043 4 O px
37 0.160795 2 C py 130 -0.143870 5 C s
123 0.132511 5 C px 217 -0.122796 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810932D-01
MO Center= 1.4D+00, 4.6D-01, -9.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.218870 6 C pz 241 -0.218187 9 C pz
245 -0.181275 9 C pz 158 0.178046 6 C pz
183 0.167499 7 C pz 270 -0.166159 10 C pz
150 0.143814 6 C pz 237 -0.143645 9 C pz
187 0.139227 7 C pz 274 -0.138004 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774499D-01
MO Center= -2.9D-01, -3.7D-01, 6.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.253229 1 O pz 13 0.237101 1 O pz
125 0.185002 5 C pz 5 0.174445 1 O pz
212 -0.174701 8 C pz 129 0.148217 5 C pz
216 -0.145384 8 C pz 121 0.119647 5 C pz
208 -0.114825 8 C pz 270 0.111081 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.276857D-02
MO Center= 9.9D-02, 2.7D-01, 4.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.303438 5 C pz 71 0.298347 3 C pz
67 0.235967 3 C pz 216 0.235034 8 C pz
100 -0.224307 4 O pz 162 -0.214075 6 C pz
96 -0.202087 4 O pz 220 0.190444 8 C pz
278 -0.187001 10 C pz 212 0.178846 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.667982D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.478184 10 C pz 249 0.451415 9 C pz
191 -0.396505 7 C pz 162 0.357851 6 C pz
274 -0.314892 10 C pz 245 0.311015 9 C pz
158 0.302317 6 C pz 187 -0.303801 7 C pz
154 0.206645 6 C pz 183 -0.206870 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.632009D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.955763 2 C s 131 4.525686 5 C px
217 3.911543 8 C s 130 3.060217 5 C s
159 -2.316655 6 C s 246 -2.153883 9 C s
354 -1.978356 17 H s 72 1.955481 3 C s
74 1.447930 3 C py 247 1.352226 9 C px
Vector 40 Occ=0.000000D+00 E=-6.952842D-04
MO Center= 1.7D+00, 1.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.144930 2 C s 188 -2.363116 7 C s
344 2.294315 16 H s 334 1.941878 15 H s
218 -1.891541 8 C px 364 -1.731020 18 H s
277 -1.649873 10 C py 159 -1.430385 6 C s
131 1.258063 5 C px 247 1.234624 9 C px
Vector 41 Occ=0.000000D+00 E= 5.782803D-03
MO Center= 8.7D-01, 6.3D-01, -4.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.226351 9 C s 217 3.051997 8 C s
334 -2.466191 15 H s 354 2.345267 17 H s
324 -2.272375 14 H s 130 2.193279 5 C s
275 -2.095426 10 C s 190 1.993789 7 C py
160 -1.852392 6 C px 219 -1.831882 8 C py
Vector 42 Occ=0.000000D+00 E= 1.155681D-02
MO Center= 4.7D-01, 8.9D-02, 1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.031402 13 H s 304 0.993398 12 H s
220 -0.763361 8 C pz 191 0.565342 7 C pz
46 0.483993 2 C pz 249 0.455683 9 C pz
71 0.401599 3 C pz 216 -0.312446 8 C pz
129 -0.281895 5 C pz 133 -0.269062 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.073153D-02
MO Center= -1.1D-01, -6.9D-02, 3.3D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.964969 18 H s 130 -3.465611 5 C s
277 3.215327 10 C py 334 3.028593 15 H s
344 -3.012125 16 H s 72 -2.857805 3 C s
246 2.768768 9 C s 218 2.396942 8 C px
131 -2.364512 5 C px 190 -2.245818 7 C py
Vector 44 Occ=0.000000D+00 E= 2.543232D-02
MO Center= -6.6D-02, -1.5D+00, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.633426 13 H s 304 3.526464 12 H s
46 2.360519 2 C pz 75 -1.502705 3 C pz
133 1.023332 5 C pz 249 -0.581336 9 C pz
43 0.433930 2 C s 218 0.407127 8 C px
344 -0.406143 16 H s 217 -0.382962 8 C s
Vector 45 Occ=0.000000D+00 E= 2.721741D-02
MO Center= 1.5D+00, 3.4D-01, -1.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.111532 5 C s 354 -4.743230 17 H s
324 -4.222345 14 H s 344 4.110496 16 H s
248 -4.082935 9 C py 218 -3.909210 8 C px
161 3.803326 6 C py 217 3.583688 8 C s
246 -3.384038 9 C s 43 -3.199867 2 C s
Vector 46 Occ=0.000000D+00 E= 3.962540D-02
MO Center= -1.9D-01, -1.4D-01, 3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.982999 9 C s 130 -9.001989 5 C s
72 -8.223416 3 C s 131 -8.064104 5 C px
161 -5.836010 6 C py 159 4.259588 6 C s
43 -4.013513 2 C s 188 3.950798 7 C s
275 3.895706 10 C s 73 -3.347294 3 C px
Vector 47 Occ=0.000000D+00 E= 5.191192D-02
MO Center= 9.9D-01, 1.4D+00, -3.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.993595 8 C s 130 11.893420 5 C s
188 -8.296116 7 C s 190 6.871396 7 C py
334 -6.282572 15 H s 159 -6.239768 6 C s
43 -5.223586 2 C s 218 -4.975842 8 C px
275 -4.946596 10 C s 324 4.964192 14 H s
Vector 48 Occ=0.000000D+00 E= 5.918091D-02
MO Center= 1.5D+00, 5.2D-01, -1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.707471 13 H s 133 1.403450 5 C pz
304 -1.367155 12 H s 75 -1.131161 3 C pz
220 -0.871207 8 C pz 162 -0.638526 6 C pz
278 -0.623916 10 C pz 43 -0.519224 2 C s
364 -0.503771 18 H s 354 0.422269 17 H s
Vector 49 Occ=0.000000D+00 E= 6.193495D-02
MO Center= -1.3D-02, -1.3D+00, -2.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.122775 2 C s 364 7.116891 18 H s
130 -5.775160 5 C s 354 -5.160071 17 H s
188 5.046895 7 C s 277 4.674114 10 C py
248 -4.192203 9 C py 72 -3.629873 3 C s
275 -3.364013 10 C s 74 2.690171 3 C py
Vector 50 Occ=0.000000D+00 E= 7.390736D-02
MO Center= -2.3D-01, -1.0D+00, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.323206 2 C s 131 16.758369 5 C px
246 -9.661481 9 C s 159 -8.748916 6 C s
74 8.362499 3 C py 45 6.334535 2 C py
73 6.163684 3 C px 188 -5.780915 7 C s
72 5.438418 3 C s 130 5.143819 5 C s
Vector 51 Occ=0.000000D+00 E= 7.747913D-02
MO Center= 9.9D-01, 3.7D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.601546 2 C s 162 -1.361856 6 C pz
249 1.355010 9 C pz 131 1.298767 5 C px
133 1.200433 5 C pz 75 -1.078982 3 C pz
314 0.759983 13 H s 278 -0.716940 10 C pz
304 -0.689488 12 H s 246 -0.632482 9 C s
Vector 52 Occ=0.000000D+00 E= 9.625739D-02
MO Center= 1.5D+00, -5.6D-01, -9.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.934946 2 C s 131 15.470448 5 C px
217 13.739599 8 C s 130 11.741900 5 C s
159 -10.732110 6 C s 246 -8.916450 9 C s
73 7.484841 3 C px 72 7.337554 3 C s
188 -7.267117 7 C s 277 -5.962863 10 C py
Vector 53 Occ=0.000000D+00 E= 9.920126D-02
MO Center= -1.1D+00, -4.1D-01, 1.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.916803 8 C s 130 8.692632 5 C s
248 -7.923171 9 C py 275 -6.970588 10 C s
276 -4.645103 10 C px 131 4.538419 5 C px
73 -4.504839 3 C px 246 -4.465400 9 C s
160 -4.240362 6 C px 354 -4.133344 17 H s
Vector 54 Occ=0.000000D+00 E= 9.979996D-02
MO Center= 6.6D-01, -3.4D-02, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.167830 5 C pz 304 -2.127811 12 H s
191 1.929207 7 C pz 278 -1.933774 10 C pz
314 1.839616 13 H s 75 -1.696388 3 C pz
162 -1.701438 6 C pz 217 1.406436 8 C s
275 -0.678813 10 C s 248 -0.614276 9 C py
Vector 55 Occ=0.000000D+00 E= 1.035804D-01
MO Center= 9.0D-01, 7.3D-02, -4.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.898345 8 C s 159 -14.811877 6 C s
275 -12.588200 10 C s 130 9.447499 5 C s
218 -9.132760 8 C px 188 -8.848038 7 C s
131 8.053965 5 C px 344 7.433307 16 H s
43 6.677128 2 C s 246 -6.267512 9 C s
Vector 56 Occ=0.000000D+00 E= 1.081934D-01
MO Center= 2.5D+00, 1.2D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.025060 3 C s 188 -6.749755 7 C s
218 -6.556522 8 C px 334 6.351522 15 H s
277 -5.997702 10 C py 130 5.925657 5 C s
43 5.789544 2 C s 344 5.749842 16 H s
190 -5.393180 7 C py 246 -4.869185 9 C s
Vector 57 Occ=0.000000D+00 E= 1.140819D-01
MO Center= 1.8D-01, -1.2D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.295647 5 C s 72 2.642054 3 C s
304 -2.598428 12 H s 46 -2.494795 2 C pz
246 -2.477044 9 C s 354 2.150763 17 H s
314 1.954249 13 H s 190 1.940633 7 C py
248 1.874432 9 C py 132 1.809513 5 C py
Vector 58 Occ=0.000000D+00 E= 1.145461D-01
MO Center= 2.6D+00, 4.3D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.161487 5 C s 190 9.144613 7 C py
72 8.455527 3 C s 188 -8.443321 7 C s
354 8.201485 17 H s 132 7.555654 5 C py
334 -7.338716 15 H s 217 7.036587 8 C s
246 -6.861610 9 C s 277 -6.862016 10 C py
Vector 59 Occ=0.000000D+00 E= 1.187918D-01
MO Center= 1.1D+00, -1.2D-01, -6.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.343507 7 C s 246 -14.555963 9 C s
219 -11.717933 8 C py 364 9.859110 18 H s
277 8.565612 10 C py 275 -7.270067 10 C s
248 -6.929003 9 C py 324 -6.767105 14 H s
159 5.776713 6 C s 161 5.025755 6 C py
Vector 60 Occ=0.000000D+00 E= 1.264105D-01
MO Center= 1.6D+00, 2.3D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.836055 9 C pz 220 3.620763 8 C pz
278 2.731917 10 C pz 191 -2.429711 7 C pz
162 1.385089 6 C pz 133 -1.371356 5 C pz
246 -0.776017 9 C s 72 0.583452 3 C s
217 -0.580294 8 C s 75 -0.555648 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.282769D-01
MO Center= 9.8D-01, 3.7D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.155465 8 C s 188 -12.875426 7 C s
130 10.744461 5 C s 218 -9.016727 8 C px
159 -8.739008 6 C s 190 7.430346 7 C py
43 -6.870104 2 C s 246 6.601744 9 C s
73 -5.432750 3 C px 276 -5.147217 10 C px
Vector 62 Occ=0.000000D+00 E= 1.303408D-01
MO Center= 4.8D-01, -1.1D+00, 8.7D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.455429 5 C s 217 20.610029 8 C s
43 -18.381053 2 C s 246 -14.486374 9 C s
248 -11.466549 9 C py 275 -10.851665 10 C s
218 -10.384987 8 C px 72 9.610736 3 C s
219 -7.927558 8 C py 131 7.768275 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391891D-01
MO Center= 7.6D-02, -5.5D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -5.346293 13 H s 304 5.178034 12 H s
133 4.654759 5 C pz 46 4.486517 2 C pz
217 -4.147153 8 C s 75 -3.070414 3 C pz
162 -2.623460 6 C pz 275 1.583420 10 C s
159 1.430361 6 C s 190 -1.297472 7 C py
Vector 64 Occ=0.000000D+00 E= 1.408044D-01
MO Center= 5.3D-02, 6.7D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.450764 8 C s 275 -13.946531 10 C s
159 -12.794238 6 C s 190 10.204411 7 C py
161 -9.224250 6 C py 189 -8.324372 7 C px
72 -8.222023 3 C s 276 -7.804371 10 C px
73 -6.780570 3 C px 324 5.869928 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486616D-01
MO Center= 3.4D-01, 1.4D+00, 1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.639117 2 C s 246 -21.665483 9 C s
74 16.483615 3 C py 131 15.393659 5 C px
73 14.595675 3 C px 188 13.804413 7 C s
161 13.612397 6 C py 190 -12.539108 7 C py
217 -12.332110 8 C s 324 -9.917577 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569134D-01
MO Center= 1.8D-01, -2.6D-02, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.087710 5 C pz 278 -4.456325 10 C pz
75 -3.239718 3 C pz 314 2.802930 13 H s
304 -2.704860 12 H s 191 -1.760072 7 C pz
131 1.467811 5 C px 249 1.393900 9 C pz
246 -0.969394 9 C s 72 0.663150 3 C s
Vector 67 Occ=0.000000D+00 E= 1.590198D-01
MO Center= -3.9D-01, -4.7D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.445947 2 C pz 314 -5.690232 13 H s
304 5.642471 12 H s 75 -3.943274 3 C pz
162 2.794450 6 C pz 249 1.353025 9 C pz
191 -1.313841 7 C pz 43 1.138608 2 C s
44 1.006032 2 C px 246 -0.883529 9 C s
Vector 68 Occ=0.000000D+00 E= 1.625387D-01
MO Center= -6.6D-01, -1.1D+00, 8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.028341 2 C s 246 -14.751461 9 C s
131 13.097689 5 C px 73 8.917915 3 C px
74 7.668258 3 C py 276 6.613263 10 C px
248 -6.103418 9 C py 354 -6.030506 17 H s
44 5.648494 2 C px 189 5.450674 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659529D-01
MO Center= 1.1D+00, 8.9D-01, -6.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.764268 7 C s 246 -15.767302 9 C s
217 -13.495505 8 C s 43 12.963162 2 C s
219 -12.692360 8 C py 189 9.859497 7 C px
73 7.250034 3 C px 130 -7.021370 5 C s
74 6.074812 3 C py 334 -5.677144 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706087D-01
MO Center= 4.9D-01, -4.2D-02, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.701706 5 C pz 162 -4.052677 6 C pz
191 3.964733 7 C pz 220 -3.875471 8 C pz
278 -3.280062 10 C pz 249 3.143791 9 C pz
217 -2.540629 8 C s 303 1.609678 12 H s
313 -1.506715 13 H s 43 -1.497369 2 C s
Vector 71 Occ=0.000000D+00 E= 1.738155D-01
MO Center= 4.9D-01, 2.2D-01, -2.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.530093 9 C s 217 -21.497665 8 C s
43 -20.574431 2 C s 188 -16.174336 7 C s
275 15.712680 10 C s 74 -13.238345 3 C py
247 11.717207 9 C px 219 10.775061 8 C py
159 9.817454 6 C s 248 8.836447 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784284D-01
MO Center= 2.9D-01, -1.4D+00, -7.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.029552 8 C s 275 -18.203580 10 C s
159 -13.759617 6 C s 364 13.486186 18 H s
248 -12.339987 9 C py 218 -9.924093 8 C px
276 -9.548892 10 C px 277 9.096659 10 C py
130 8.668961 5 C s 354 -7.482839 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868664D-01
MO Center= -4.1D-01, 2.1D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.563904 7 C s 130 42.798038 5 C s
72 32.230509 3 C s 43 -17.499186 2 C s
132 16.170420 5 C py 276 15.310661 10 C px
248 13.166059 9 C py 277 -11.250028 10 C py
131 10.624799 5 C px 160 10.541578 6 C px
Vector 74 Occ=0.000000D+00 E= 2.001646D-01
MO Center= 2.4D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 43.806642 9 C s 188 -28.186922 7 C s
219 27.409148 8 C py 275 25.885175 10 C s
217 -22.636557 8 C s 248 19.924709 9 C py
189 -13.229565 7 C px 247 11.912971 9 C px
130 -10.987842 5 C s 72 -6.938427 3 C s
Vector 75 Occ=0.000000D+00 E= 2.088848D-01
MO Center= 6.9D-01, -9.9D-02, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.312676 5 C s 246 -60.145084 9 C s
72 44.285402 3 C s 131 26.953492 5 C px
43 -25.629592 2 C s 217 24.989273 8 C s
189 22.969514 7 C px 161 22.461436 6 C py
219 -22.548948 8 C py 275 -18.890257 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151867D-01
MO Center= 1.3D+00, 1.1D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.995223 8 C s 159 -23.775286 6 C s
275 -16.467186 10 C s 189 -13.863685 7 C px
72 -12.560543 3 C s 188 -11.906458 7 C s
43 10.988525 2 C s 218 -8.276063 8 C px
246 7.800241 9 C s 190 6.579424 7 C py
Vector 77 Occ=0.000000D+00 E= 2.205245D-01
MO Center= 9.0D-03, -8.1D-01, 1.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.491017 2 C s 217 7.295383 8 C s
159 -6.646350 6 C s 131 6.210939 5 C px
278 -5.891133 10 C pz 188 -5.164780 7 C s
249 4.817563 9 C pz 162 -4.260050 6 C pz
191 4.249751 7 C pz 74 3.875599 3 C py
Vector 78 Occ=0.000000D+00 E= 2.209886D-01
MO Center= -8.4D-02, -3.1D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 70.930777 8 C s 159 -44.322687 6 C s
131 37.173044 5 C px 188 -35.134611 7 C s
43 31.308867 2 C s 130 31.040273 5 C s
275 -29.079336 10 C s 190 15.488572 7 C py
218 -14.389272 8 C px 132 13.967898 5 C py
Vector 79 Occ=0.000000D+00 E= 2.254813D-01
MO Center= -1.7D-01, -2.4D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.040608 2 C s 131 35.673017 5 C px
74 29.136275 3 C py 188 -27.661896 7 C s
159 -26.857717 6 C s 73 22.218709 3 C px
247 17.717856 9 C px 219 16.337336 8 C py
72 14.447889 3 C s 276 13.266731 10 C px
Vector 80 Occ=0.000000D+00 E= 2.351385D-01
MO Center= 4.4D-02, 1.0D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.740275 5 C s 246 -19.920543 9 C s
72 19.231422 3 C s 43 -17.059227 2 C s
189 13.782447 7 C px 217 -12.887201 8 C s
74 -11.758993 3 C py 131 9.936010 5 C px
219 -9.015161 8 C py 159 8.334558 6 C s
Vector 81 Occ=0.000000D+00 E= 2.624909D-01
MO Center= 8.2D-01, 6.1D-01, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.302302 8 C s 275 -21.976072 10 C s
219 -14.884254 8 C py 188 14.620753 7 C s
247 -13.334150 9 C px 246 -13.106324 9 C s
190 13.019829 7 C py 248 -12.814779 9 C py
160 -10.569119 6 C px 72 -8.872058 3 C s
Vector 82 Occ=0.000000D+00 E= 2.655362D-01
MO Center= 1.2D+00, 2.1D-01, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.572176 7 C s 246 -28.337270 9 C s
219 -23.698727 8 C py 159 18.288751 6 C s
277 15.556290 10 C py 218 14.680386 8 C px
248 -14.065685 9 C py 189 13.935219 7 C px
247 -13.928894 9 C px 130 -13.604208 5 C s
Vector 83 Occ=0.000000D+00 E= 2.711728D-01
MO Center= 9.8D-02, 2.7D-01, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.738869 7 C s 246 -34.702626 9 C s
43 23.031027 2 C s 219 -22.753835 8 C py
217 -19.085907 8 C s 189 16.337127 7 C px
130 -15.156968 5 C s 159 11.367921 6 C s
74 8.797629 3 C py 132 -8.645889 5 C py
Vector 84 Occ=0.000000D+00 E= 2.762455D-01
MO Center= -4.9D-01, -6.6D-01, 8.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 47.743447 8 C s 72 -32.793242 3 C s
276 -24.878516 10 C px 188 23.470248 7 C s
73 -22.988910 3 C px 248 -22.745001 9 C py
246 21.653274 9 C s 161 -21.453184 6 C py
275 -19.339731 10 C s 130 -18.314787 5 C s
Vector 85 Occ=0.000000D+00 E= 2.826469D-01
MO Center= -2.0D+00, 1.2D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.214205 5 C pz 46 -4.085530 2 C pz
314 4.084961 13 H s 304 -3.754462 12 H s
162 -3.245952 6 C pz 246 -3.039913 9 C s
278 -2.579890 10 C pz 75 -2.254685 3 C pz
104 2.043363 4 O pz 189 1.892867 7 C px
Vector 86 Occ=0.000000D+00 E= 2.842233D-01
MO Center= 9.0D-01, 2.5D-01, -8.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.655684 5 C s 43 -24.537660 2 C s
246 -22.471340 9 C s 72 19.785645 3 C s
217 19.300564 8 C s 161 14.509852 6 C py
218 -13.022350 8 C px 188 -11.740753 7 C s
275 -11.242368 10 C s 219 -10.591952 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891836D-01
MO Center= 1.1D+00, -2.4D-02, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.523655 2 C s 188 -15.596349 7 C s
247 15.394457 9 C px 159 -14.271590 6 C s
73 13.746261 3 C px 276 11.576377 10 C px
72 10.617882 3 C s 160 10.392085 6 C px
218 -9.047655 8 C px 354 -9.087012 17 H s
Vector 88 Occ=0.000000D+00 E= 3.023627D-01
MO Center= -1.4D+00, -7.5D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.059464 2 C s 217 -43.159712 8 C s
73 25.119332 3 C px 276 24.155530 10 C px
74 22.143358 3 C py 246 -19.468183 9 C s
72 19.113750 3 C s 131 18.391074 5 C px
160 13.576705 6 C px 275 13.262940 10 C s
Vector 89 Occ=0.000000D+00 E= 3.126493D-01
MO Center= -1.3D+00, -8.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 31.389716 9 C s 43 -25.546055 2 C s
72 -18.327808 3 C s 131 -17.288947 5 C px
276 -12.305431 10 C px 161 -10.239348 6 C py
74 -9.524621 3 C py 73 -9.387945 3 C px
130 -9.124627 5 C s 219 8.915430 8 C py
Vector 90 Occ=0.000000D+00 E= 3.143811D-01
MO Center= -2.5D+00, -9.0D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.532697 2 C pz 43 -5.861918 2 C s
246 5.755551 9 C s 304 5.712490 12 H s
75 -5.282653 3 C pz 314 -5.160508 13 H s
72 -4.385729 3 C s 131 -3.741355 5 C px
73 -3.146982 3 C px 276 -2.881498 10 C px
Vector 91 Occ=0.000000D+00 E= 3.188573D-01
MO Center= 5.3D-01, 6.5D-01, -3.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.139186 5 C s 43 23.745757 2 C s
188 22.630324 7 C s 74 20.640791 3 C py
190 -14.428918 7 C py 132 -14.254217 5 C py
72 -12.031921 3 C s 248 -11.134666 9 C py
218 10.679413 8 C px 73 8.781806 3 C px
Vector 92 Occ=0.000000D+00 E= 3.242032D-01
MO Center= -7.6D-01, -2.4D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.155362 5 C s 131 16.937015 5 C px
72 16.130747 3 C s 246 -15.830305 9 C s
188 -15.477543 7 C s 74 11.966063 3 C py
159 -9.156511 6 C s 161 8.575932 6 C py
276 7.856029 10 C px 160 7.533132 6 C px
Vector 93 Occ=0.000000D+00 E= 3.327757D-01
MO Center= 1.2D+00, 7.2D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.060089 7 C s 248 -23.318285 9 C py
246 -21.622670 9 C s 275 -14.510787 10 C s
190 -14.113804 7 C py 219 -13.496446 8 C py
277 13.030345 10 C py 217 12.084266 8 C s
161 11.462707 6 C py 160 -11.011822 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388900D-01
MO Center= 8.7D-01, 7.9D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.702072 8 C s 159 -24.257907 6 C s
218 -21.097558 8 C px 275 -20.520390 10 C s
72 -18.499969 3 C s 276 -17.589202 10 C px
43 12.428126 2 C s 160 -12.440865 6 C px
190 11.820342 7 C py 189 -10.327072 7 C px
Vector 95 Occ=0.000000D+00 E= 3.522981D-01
MO Center= -9.7D-02, 1.5D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.612117 2 C s 74 26.221399 3 C py
217 -24.538695 8 C s 130 -22.762698 5 C s
73 20.919617 3 C px 161 14.540646 6 C py
132 -14.460597 5 C py 276 13.721067 10 C px
190 -13.327358 7 C py 188 12.795171 7 C s
Vector 96 Occ=0.000000D+00 E= 3.688010D-01
MO Center= -1.3D+00, -7.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.037173 8 C s 72 -25.098806 3 C s
276 -19.121366 10 C px 43 -17.521959 2 C s
74 -17.360979 3 C py 160 -16.554913 6 C px
73 -16.404745 3 C px 275 -14.599187 10 C s
188 13.087342 7 C s 246 12.668116 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760432D-01
MO Center= 5.7D-02, -8.8D-02, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.492278 8 C s 159 -10.136709 6 C s
190 7.772617 7 C py 275 -7.339108 10 C s
276 -7.087314 10 C px 188 -6.644722 7 C s
130 6.366476 5 C s 131 6.356086 5 C px
248 -5.939119 9 C py 160 -5.700427 6 C px
Vector 98 Occ=0.000000D+00 E= 4.032287D-01
MO Center= -2.5D-01, -1.6D-02, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.557675 5 C s 246 -29.546276 9 C s
72 21.758141 3 C s 131 20.512354 5 C px
217 16.152208 8 C s 188 -13.252080 7 C s
159 -12.679806 6 C s 14 11.047423 1 O s
161 10.373649 6 C py 275 -10.178423 10 C s
Vector 99 Occ=0.000000D+00 E= 4.107239D-01
MO Center= -1.1D-01, -4.8D-01, 7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.571109 2 C s 131 23.009853 5 C px
74 14.315655 3 C py 217 14.262203 8 C s
159 -13.722413 6 C s 246 -12.189597 9 C s
14 -10.609849 1 O s 364 9.563096 18 H s
271 -8.812616 10 C s 275 -8.783477 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145875D-01
MO Center= -1.3D+00, -1.2D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.637065 2 C s 130 -33.184623 5 C s
72 -24.210894 3 C s 188 16.982595 7 C s
246 12.924300 9 C s 161 -12.370041 6 C py
74 11.432121 3 C py 73 10.421457 3 C px
189 -8.724942 7 C px 160 -8.098166 6 C px
Vector 101 Occ=0.000000D+00 E= 4.356869D-01
MO Center= 1.5D+00, 5.0D-01, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.453949 7 C s 72 9.979976 3 C s
217 -9.867275 8 C s 130 7.384277 5 C s
275 6.968674 10 C s 276 6.750867 10 C px
242 -5.961048 9 C s 160 5.856647 6 C px
155 4.710730 6 C s 248 4.656282 9 C py
Vector 102 Occ=0.000000D+00 E= 4.369149D-01
MO Center= 1.8D+00, 5.7D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.388492 2 C s 217 -13.628411 8 C s
276 10.969899 10 C px 74 8.979620 3 C py
131 7.895638 5 C px 73 7.581919 3 C px
246 -7.457437 9 C s 72 6.265606 3 C s
218 5.986390 8 C px 160 5.607225 6 C px
Vector 103 Occ=0.000000D+00 E= 4.402634D-01
MO Center= 1.1D+00, 3.6D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.136861 8 C s 133 -1.984357 5 C pz
276 -1.663288 10 C px 72 -1.642544 3 C s
278 1.274468 10 C pz 161 -1.244699 6 C py
126 -1.235312 5 C s 75 1.200943 3 C pz
275 -1.165006 10 C s 160 -1.154970 6 C px
Vector 104 Occ=0.000000D+00 E= 4.572512D-01
MO Center= 3.2D-01, 1.6D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.485578 8 C s 131 11.152650 5 C px
246 -9.614518 9 C s 101 7.261598 4 O s
275 -6.449880 10 C s 132 6.324020 5 C py
130 6.175361 5 C s 74 -5.990787 3 C py
155 -5.474401 6 C s 14 -5.433620 1 O s
Vector 105 Occ=0.000000D+00 E= 4.671050D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.517206 2 C pz 304 3.933849 12 H s
314 -3.779712 13 H s 313 -2.716479 13 H s
303 2.548801 12 H s 217 -2.161621 8 C s
75 -1.817338 3 C pz 130 -1.348382 5 C s
278 1.221264 10 C pz 17 -1.159972 1 O pz
Vector 106 Occ=0.000000D+00 E= 4.733118D-01
MO Center= 7.4D-02, 3.5D-02, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.254365 5 C s 43 15.053082 2 C s
246 13.652223 9 C s 72 -12.074750 3 C s
189 -7.790973 7 C px 161 -7.028927 6 C py
219 6.920185 8 C py 184 -5.647270 7 C s
68 5.513652 3 C s 74 5.153137 3 C py
Vector 107 Occ=0.000000D+00 E= 4.846638D-01
MO Center= 6.1D-01, 4.7D-01, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.949068 5 C s 43 -24.624220 2 C s
72 21.014399 3 C s 188 -16.521491 7 C s
246 -9.960741 9 C s 160 9.549017 6 C px
189 9.252640 7 C px 74 -8.010727 3 C py
277 -7.764223 10 C py 161 6.522999 6 C py
Vector 108 Occ=0.000000D+00 E= 4.932159D-01
MO Center= 8.0D-02, 4.4D-02, 5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.594096 8 C s 43 -16.884631 2 C s
275 -15.681260 10 C s 131 -11.215880 5 C px
74 -10.936353 3 C py 68 -10.725645 3 C s
248 -10.539563 9 C py 276 -10.179591 10 C px
72 -7.774389 3 C s 271 7.670286 10 C s
Vector 109 Occ=0.000000D+00 E= 5.006650D-01
MO Center= -1.5D-01, -8.1D-01, -4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.500968 9 C s 271 3.151653 10 C s
72 -2.962383 3 C s 242 -2.741174 9 C s
131 -2.289973 5 C px 74 -2.254466 3 C py
161 -2.220716 6 C py 43 -2.033055 2 C s
130 -2.019787 5 C s 218 -1.670229 8 C px
Vector 110 Occ=0.000000D+00 E= 5.025866D-01
MO Center= 1.1D+00, -3.2D-01, 4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.774429 10 C s 242 9.105877 9 C s
246 -7.807427 9 C s 188 4.908112 7 C s
132 -4.530874 5 C py 218 4.516137 8 C px
213 -4.144714 8 C s 74 4.106580 3 C py
190 -3.903736 7 C py 101 -3.753158 4 O s
Vector 111 Occ=0.000000D+00 E= 5.145691D-01
MO Center= 8.2D-01, 5.9D-01, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.557149 7 C s 43 17.784544 2 C s
130 -14.085737 5 C s 74 9.552387 3 C py
184 -7.369114 7 C s 213 7.129408 8 C s
132 -7.063594 5 C py 248 -7.059632 9 C py
246 -6.647164 9 C s 219 -5.904057 8 C py
Vector 112 Occ=0.000000D+00 E= 5.157290D-01
MO Center= 2.3D+00, 4.4D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.134264 7 C s 130 -2.661632 5 C s
43 2.430775 2 C s 74 1.592118 3 C py
246 -1.465794 9 C s 46 1.400152 2 C pz
132 -1.371581 5 C py 184 -1.349754 7 C s
219 -1.343442 8 C py 248 -1.321466 9 C py
Vector 113 Occ=0.000000D+00 E= 5.193164D-01
MO Center= -6.5D-01, -1.2D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.272861 8 C s 188 -13.197940 7 C s
39 11.426807 2 C s 130 11.180732 5 C s
131 9.019065 5 C px 132 8.542073 5 C py
74 -6.416994 3 C py 73 -6.334570 3 C px
246 5.784322 9 C s 190 5.286054 7 C py
Vector 114 Occ=0.000000D+00 E= 5.259664D-01
MO Center= 1.0D+00, 4.8D-01, -9.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.911768 8 C s 39 2.105636 2 C s
74 -2.091858 3 C py 73 -1.999656 3 C px
160 -1.526643 6 C px 246 1.515505 9 C s
132 1.451886 5 C py 133 1.403473 5 C pz
276 -1.257737 10 C px 303 -1.241115 12 H s
Vector 115 Occ=0.000000D+00 E= 5.598514D-01
MO Center= -2.1D-01, -6.4D-01, -5.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 3.443062 12 H s 42 2.936818 2 C pz
46 2.931620 2 C pz 75 -2.741094 3 C pz
313 -2.234485 13 H s 43 -2.042436 2 C s
188 -1.700448 7 C s 39 -1.477447 2 C s
217 -1.463271 8 C s 160 1.342430 6 C px
Vector 116 Occ=0.000000D+00 E= 5.613896D-01
MO Center= -3.5D-01, -5.8D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.346216 2 C s 188 8.948762 7 C s
130 -7.070280 5 C s 72 -6.276259 3 C s
217 6.252138 8 C s 39 5.951445 2 C s
160 -5.823929 6 C px 68 5.482072 3 C s
155 -4.869749 6 C s 184 4.560571 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713896D-01
MO Center= 2.6D-01, 9.0D-02, 1.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.590957 5 C pz 304 2.045760 12 H s
46 1.976012 2 C pz 314 -1.922154 13 H s
75 -1.806485 3 C pz 42 -1.584513 2 C pz
278 -1.391897 10 C pz 249 1.309118 9 C pz
158 -0.999198 6 C pz 245 -0.899869 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.849370D-01
MO Center= -7.3D-01, -1.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.763470 9 C s 72 21.010973 3 C s
217 -19.950889 8 C s 43 -17.647999 2 C s
130 17.173694 5 C s 159 14.026595 6 C s
189 14.029370 7 C px 161 12.017151 6 C py
219 -10.305781 8 C py 190 -8.975199 7 C py
Vector 119 Occ=0.000000D+00 E= 5.919038D-01
MO Center= 1.1D+00, 3.7D-01, -7.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.265988 2 C pz 133 1.849448 5 C pz
220 1.628194 8 C pz 216 -1.533464 8 C pz
313 -1.189820 13 H s 303 1.155166 12 H s
191 -1.077571 7 C pz 71 -1.072047 3 C pz
246 1.060112 9 C s 187 1.009012 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.067970D-01
MO Center= 1.3D+00, 1.5D-01, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.157157 8 C s 43 -17.723438 2 C s
213 -13.800386 8 C s 242 11.917228 9 C s
276 -10.962580 10 C px 275 -10.389393 10 C s
184 8.876992 7 C s 248 -8.506830 9 C py
271 -8.074498 10 C s 72 -7.689066 3 C s
Vector 121 Occ=0.000000D+00 E= 6.091380D-01
MO Center= 7.7D-01, 1.6D-02, -8.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.801819 8 C s 43 -3.695630 2 C s
213 -3.376367 8 C s 275 -2.975001 10 C s
242 2.699972 9 C s 276 -2.418790 10 C px
248 -2.159733 9 C py 184 2.028060 7 C s
42 1.819180 2 C pz 162 1.588076 6 C pz
Vector 122 Occ=0.000000D+00 E= 6.164826D-01
MO Center= -1.3D+00, -1.1D+00, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.005680 9 C s 72 -19.373367 3 C s
130 -18.680040 5 C s 131 -17.115409 5 C px
43 -13.675936 2 C s 73 -13.154999 3 C px
159 11.799314 6 C s 161 -11.115374 6 C py
74 -10.696877 3 C py 276 -10.329116 10 C px
Vector 123 Occ=0.000000D+00 E= 6.206272D-01
MO Center= 1.1D+00, 2.3D-01, -6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.651864 8 C s 131 16.020182 5 C px
159 -15.969797 6 C s 130 15.871815 5 C s
275 -14.327824 10 C s 188 -12.201679 7 C s
68 12.138954 3 C s 248 -11.255750 9 C py
242 9.921185 9 C s 276 -8.092636 10 C px
Vector 124 Occ=0.000000D+00 E= 6.276140D-01
MO Center= 4.3D-01, -4.0D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.573646 2 C s 39 12.921920 2 C s
74 11.047644 3 C py 73 10.519571 3 C px
217 -10.113247 8 C s 130 -8.439302 5 C s
184 -8.306734 7 C s 277 -7.863978 10 C py
247 7.109860 9 C px 242 6.365157 9 C s
Vector 125 Occ=0.000000D+00 E= 6.288727D-01
MO Center= 1.4D-01, -3.1D-01, 6.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.084688 2 C s 39 5.751686 2 C s
73 5.710194 3 C px 74 5.626188 3 C py
184 -4.301331 7 C s 217 -3.939715 8 C s
242 3.693042 9 C s 277 -3.566840 10 C py
155 3.456192 6 C s 130 -3.254874 5 C s
Vector 126 Occ=0.000000D+00 E= 6.325724D-01
MO Center= 1.3D+00, 3.1D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.145245 2 C s 217 24.437198 8 C s
159 -24.149942 6 C s 131 15.961836 5 C px
188 -15.742202 7 C s 213 -15.345781 8 C s
275 -11.935154 10 C s 246 -11.337720 9 C s
74 11.278188 3 C py 39 11.156192 2 C s
Vector 127 Occ=0.000000D+00 E= 6.396887D-01
MO Center= 1.0D+00, 3.9D-01, -6.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.942825 7 C s 133 3.493600 5 C pz
278 -2.863985 10 C pz 162 -2.754261 6 C pz
159 2.708051 6 C s 249 2.663959 9 C pz
219 -2.646978 8 C py 220 -2.536544 8 C pz
43 -2.279594 2 C s 191 2.220984 7 C pz
Vector 128 Occ=0.000000D+00 E= 6.424601D-01
MO Center= 1.3D+00, 2.6D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.566538 7 C s 219 -16.171031 8 C py
247 -14.611628 9 C px 130 -13.281334 5 C s
246 -11.080023 9 C s 72 -10.845669 3 C s
159 10.375385 6 C s 155 9.054909 6 C s
275 -8.948450 10 C s 277 8.194072 10 C py
Vector 129 Occ=0.000000D+00 E= 6.596411D-01
MO Center= 1.5D-01, -2.3D-01, 6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.292262 2 C s 131 18.261484 5 C px
159 -10.997338 6 C s 74 9.143666 3 C py
68 -9.039252 3 C s 73 8.333265 3 C px
246 -7.430943 9 C s 213 7.358625 8 C s
39 6.752034 2 C s 184 6.770557 7 C s
Vector 130 Occ=0.000000D+00 E= 6.637670D-01
MO Center= 1.1D+00, 3.2D-01, -9.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.082105 2 C s 130 -3.960983 5 C s
188 2.870225 7 C s 217 -2.080914 8 C s
72 -1.731732 3 C s 277 1.626830 10 C py
74 1.417599 3 C py 218 1.334254 8 C px
129 -1.168456 5 C pz 303 -1.168554 12 H s
Vector 131 Occ=0.000000D+00 E= 6.712987D-01
MO Center= 9.1D-01, 3.1D-01, -4.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.124924 8 C s 130 5.970648 5 C s
246 -5.071154 9 C s 275 -4.148340 10 C s
131 3.513113 5 C px 248 -3.081762 9 C py
218 -2.920618 8 C px 159 -2.777762 6 C s
72 2.681546 3 C s 161 2.414808 6 C py
Vector 132 Occ=0.000000D+00 E= 6.715915D-01
MO Center= 1.6D+00, 1.2D+00, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 55.656922 8 C s 130 48.472265 5 C s
188 -27.519441 7 C s 275 -23.600608 10 C s
218 -23.412493 8 C px 43 -22.201307 2 C s
131 20.728990 5 C px 159 -20.577031 6 C s
246 -18.427210 9 C s 72 16.213396 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754624D-01
MO Center= 9.4D-01, 1.5D-01, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.292226 8 C s 246 -12.465728 9 C s
248 -11.369657 9 C py 242 11.222648 9 C s
275 -10.551593 10 C s 184 -9.375275 7 C s
131 8.258075 5 C px 219 -6.597391 8 C py
276 -6.447349 10 C px 130 6.351138 5 C s
Vector 134 Occ=0.000000D+00 E= 6.774964D-01
MO Center= 8.4D-01, 8.9D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -24.746531 9 C s 43 22.581994 2 C s
188 22.484283 7 C s 190 -19.477292 7 C py
161 17.387292 6 C py 248 -14.604919 9 C py
132 -13.339031 5 C py 74 13.110127 3 C py
277 12.991258 10 C py 131 9.700799 5 C px
Vector 135 Occ=0.000000D+00 E= 6.914893D-01
MO Center= 6.0D-01, 1.7D-01, 1.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.101723 2 C s 71 -1.333857 3 C pz
130 -0.887561 5 C s 42 0.860320 2 C pz
74 0.724917 3 C py 131 0.692871 5 C px
159 -0.670225 6 C s 129 0.659226 5 C pz
55 0.556261 2 C dxz 73 0.555428 3 C px
Vector 136 Occ=0.000000D+00 E= 7.073004D-01
MO Center= 2.6D-01, 1.8D-01, 1.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.219819 2 C s 74 11.954918 3 C py
271 -8.599411 10 C s 131 8.348162 5 C px
155 7.988458 6 C s 159 -7.956111 6 C s
73 7.313706 3 C px 130 -5.834533 5 C s
126 -5.622430 5 C s 132 -5.556286 5 C py
Vector 137 Occ=0.000000D+00 E= 7.147098D-01
MO Center= 5.9D-01, 1.0D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.775175 9 C s 131 -11.768097 5 C px
126 9.423512 5 C s 39 -9.366999 2 C s
242 -8.200238 9 C s 72 -7.350148 3 C s
43 -7.163333 2 C s 248 6.404088 9 C py
130 -6.105378 5 C s 155 5.935583 6 C s
Vector 138 Occ=0.000000D+00 E= 7.314670D-01
MO Center= -2.7D-01, -2.0D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.325291 3 C s 126 -14.625650 5 C s
39 -10.341399 2 C s 271 10.244871 10 C s
188 -7.951374 7 C s 217 7.533197 8 C s
14 7.283073 1 O s 130 6.536716 5 C s
184 6.522156 7 C s 43 -5.331207 2 C s
Vector 139 Occ=0.000000D+00 E= 7.423688D-01
MO Center= 5.9D-01, 1.6D-01, -5.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.768713 2 C pz 129 1.634454 5 C pz
42 1.566496 2 C pz 133 -1.386229 5 C pz
71 -1.348624 3 C pz 314 -1.241637 13 H s
304 1.235248 12 H s 68 1.159182 3 C s
313 -1.164529 13 H s 303 1.106794 12 H s
Vector 140 Occ=0.000000D+00 E= 7.663250D-01
MO Center= 7.9D-02, 5.9D-02, 5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.834959 9 C s 43 -1.624940 2 C s
155 -1.347266 6 C s 39 1.308796 2 C s
217 1.235671 8 C s 42 1.219921 2 C pz
184 1.224552 7 C s 71 -1.135638 3 C pz
188 -1.130523 7 C s 74 -0.978487 3 C py
Vector 141 Occ=0.000000D+00 E= 7.708345D-01
MO Center= 1.6D+00, 5.5D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.158546 6 C s 184 -13.974167 7 C s
271 13.824021 10 C s 126 -12.701061 5 C s
213 11.544779 8 C s 242 -11.337849 9 C s
218 -5.350573 8 C px 127 -5.072038 5 C px
214 -4.951413 8 C px 275 -4.949748 10 C s
Vector 142 Occ=0.000000D+00 E= 7.789746D-01
MO Center= 1.4D+00, 2.2D-01, -9.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.752581 9 C s 188 -12.919124 7 C s
39 9.393524 2 C s 215 -8.228395 8 C py
217 7.811564 8 C s 219 7.614656 8 C py
242 -7.642281 9 C s 185 7.562902 7 C px
190 7.129938 7 C py 43 -6.628021 2 C s
Vector 143 Occ=0.000000D+00 E= 7.912005D-01
MO Center= 8.5D-01, 2.0D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -14.957344 8 C s 72 14.335774 3 C s
130 11.197426 5 C s 39 -11.085552 2 C s
188 -9.941340 7 C s 276 8.945315 10 C px
161 7.619684 6 C py 246 -7.356248 9 C s
275 6.729379 10 C s 160 6.653049 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004491D-01
MO Center= -5.2D-01, -2.0D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.450355 2 C s 74 1.323808 3 C py
73 1.103428 3 C px 71 -1.023092 3 C pz
217 -0.935175 8 C s 129 0.895291 5 C pz
159 -0.870253 6 C s 133 -0.838266 5 C pz
185 0.808125 7 C px 245 0.731211 9 C pz
Vector 145 Occ=0.000000D+00 E= 8.111375D-01
MO Center= -3.4D-01, 1.5D-02, 6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.197633 2 C s 39 9.977680 2 C s
217 7.486668 8 C s 74 -6.682318 3 C py
271 6.391413 10 C s 70 5.672497 3 C py
188 5.680345 7 C s 73 -5.490856 3 C px
185 -4.669156 7 C px 276 -4.640179 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513513D-01
MO Center= -3.9D-02, -3.3D-01, 5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.802043 5 C py 272 -8.984822 10 C px
43 8.726306 2 C s 39 8.079270 2 C s
130 -8.016911 5 C s 155 -7.394365 6 C s
14 -5.643026 1 O s 242 5.540252 9 C s
156 5.349790 6 C px 188 4.782418 7 C s
Vector 147 Occ=0.000000D+00 E= 8.661639D-01
MO Center= 7.3D-01, -6.1D-02, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.173812 8 C s 126 19.454063 5 C s
39 18.214904 2 C s 68 -15.286246 3 C s
43 -9.918695 2 C s 276 -9.874828 10 C px
73 -8.987453 3 C px 74 -8.100775 3 C py
160 -7.104323 6 C px 248 -7.000894 9 C py
Vector 148 Occ=0.000000D+00 E= 9.243058D-01
MO Center= 1.0D-01, -4.3D-01, 4.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.375148 5 C s 133 -1.126510 5 C pz
274 -0.967290 10 C pz 86 -0.948104 3 C dyz
278 0.936482 10 C pz 129 0.831039 5 C pz
245 0.828041 9 C pz 68 -0.799532 3 C s
69 -0.736845 3 C px 84 -0.670019 3 C dxz
Vector 149 Occ=0.000000D+00 E= 9.338059D-01
MO Center= 1.4D+00, 5.1D-01, -1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.238255 10 C s 155 -9.888379 6 C s
128 7.681584 5 C py 273 7.592115 10 C py
186 -7.438851 7 C py 157 7.274972 6 C py
244 -5.658955 9 C py 242 -5.154650 9 C s
246 -5.002278 9 C s 184 4.927434 7 C s
Vector 150 Occ=0.000000D+00 E= 9.420376D-01
MO Center= -3.4D-01, -2.6D-01, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.532269 5 C py 155 -11.804506 6 C s
271 11.665969 10 C s 70 -7.394004 3 C py
217 -6.397277 8 C s 246 -5.746141 9 C s
72 5.628447 3 C s 101 5.525250 4 O s
131 4.970362 5 C px 39 -4.896049 2 C s
Vector 151 Occ=0.000000D+00 E= 9.431920D-01
MO Center= 7.0D-01, -6.5D-02, -4.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.814514 5 C py 155 -3.375497 6 C s
271 3.141638 10 C s 70 -1.884144 3 C py
217 -1.683073 8 C s 101 1.585767 4 O s
246 -1.449349 9 C s 126 -1.353923 5 C s
69 1.332483 3 C px 72 1.330063 3 C s
Vector 152 Occ=0.000000D+00 E= 9.563950D-01
MO Center= 1.8D-02, 3.5D-02, 3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.758316 5 C s 246 -11.908746 9 C s
131 10.509228 5 C px 72 9.666561 3 C s
68 -8.009278 3 C s 188 -7.322021 7 C s
127 -7.074957 5 C px 242 -6.295896 9 C s
271 5.414199 10 C s 69 -5.125625 3 C px
Vector 153 Occ=0.000000D+00 E= 9.838311D-01
MO Center= 2.5D-02, -1.7D-01, 4.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.871345 10 C s 213 8.030884 8 C s
242 -6.951727 9 C s 188 -6.791310 7 C s
126 6.437437 5 C s 128 6.167554 5 C py
39 -5.497276 2 C s 214 -5.408202 8 C px
277 -4.897034 10 C py 132 4.441479 5 C py
Vector 154 Occ=0.000000D+00 E= 9.965645D-01
MO Center= -3.3D-01, -6.9D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.171167 2 C pz 43 1.794796 2 C s
217 -1.768608 8 C s 276 1.632241 10 C px
72 1.459108 3 C s 131 1.356706 5 C px
71 -1.299491 3 C pz 246 -1.266950 9 C s
188 -1.083198 7 C s 242 1.040108 9 C s
Vector 155 Occ=0.000000D+00 E= 1.003370D+00
MO Center= 1.5D-01, -3.7D-02, -4.1D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.130910 5 C px 43 5.977695 2 C s
39 5.939791 2 C s 68 -5.688982 3 C s
242 5.659956 9 C s 132 5.588755 5 C py
213 -4.841982 8 C s 155 -4.519072 6 C s
188 -4.032302 7 C s 101 3.933371 4 O s
Vector 156 Occ=0.000000D+00 E= 1.007962D+00
MO Center= 9.5D-01, 2.7D-01, -6.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.874094 5 C pz 68 -1.485053 3 C s
158 -1.346284 6 C pz 213 -1.345231 8 C s
242 1.281327 9 C s 39 1.233568 2 C s
216 1.197177 8 C pz 131 1.184642 5 C px
43 1.163211 2 C s 287 1.059092 10 C dxz
Vector 157 Occ=0.000000D+00 E= 1.037653D+00
MO Center= -4.3D-01, 1.8D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.841395 2 C s 43 8.442583 2 C s
128 -8.196826 5 C py 70 7.105059 3 C py
155 6.674329 6 C s 127 6.634307 5 C px
271 -6.281859 10 C s 72 6.073401 3 C s
246 -5.954514 9 C s 217 -5.461211 8 C s
Vector 158 Occ=0.000000D+00 E= 1.039207D+00
MO Center= 1.8D-01, 5.1D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.489421 2 C s 43 6.904360 2 C s
128 -6.624883 5 C py 70 5.812108 3 C py
127 5.576730 5 C px 271 -5.409087 10 C s
155 5.050503 6 C s 246 -4.682200 9 C s
72 4.585275 3 C s 73 4.154337 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056877D+00
MO Center= 8.9D-01, -3.9D-01, -5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.797952 10 C pz 245 1.722805 9 C pz
129 1.447494 5 C pz 43 -1.184411 2 C s
39 -1.122010 2 C s 216 -1.123043 8 C pz
231 0.920126 8 C dyz 130 0.876695 5 C s
370 0.871140 18 H pz 271 0.851542 10 C s
Vector 160 Occ=0.000000D+00 E= 1.073937D+00
MO Center= -1.6D-01, -3.1D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.472017 5 C s 155 -6.654832 6 C s
68 -6.489965 3 C s 43 5.543135 2 C s
213 -4.567734 8 C s 39 3.900425 2 C s
130 -3.161738 5 C s 72 -3.037428 3 C s
159 -2.787974 6 C s 217 2.629393 8 C s
Vector 161 Occ=0.000000D+00 E= 1.076126D+00
MO Center= 4.6D-02, -1.7D-01, 6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.761806 5 C s 43 9.037490 2 C s
155 -8.715012 6 C s 213 -7.136094 8 C s
39 6.696640 2 C s 68 -6.571255 3 C s
130 -6.481232 5 C s 72 -6.005466 3 C s
271 -5.516351 10 C s 246 3.840066 9 C s
Vector 162 Occ=0.000000D+00 E= 1.078953D+00
MO Center= -7.7D-01, -1.5D-01, 9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.582708 5 C s 72 19.489073 3 C s
242 -14.775959 9 C s 246 -14.155141 9 C s
188 -13.123297 7 C s 184 -11.407618 7 C s
213 9.758799 8 C s 155 8.723015 6 C s
161 8.566264 6 C py 271 8.353150 10 C s
Vector 163 Occ=0.000000D+00 E= 1.099871D+00
MO Center= 1.0D+00, -8.9D-02, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.343602 10 C s 155 9.651210 6 C s
128 -7.956350 5 C py 242 6.619788 9 C s
72 6.503046 3 C s 217 -5.240307 8 C s
130 4.722193 5 C s 184 -4.494352 7 C s
157 -4.176571 6 C py 101 -4.091808 4 O s
Vector 164 Occ=0.000000D+00 E= 1.104221D+00
MO Center= -4.9D-01, -1.9D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.739100 2 C s 127 10.436640 5 C px
68 10.015391 3 C s 126 -9.264391 5 C s
39 7.950149 2 C s 131 7.970257 5 C px
69 7.652857 3 C px 14 -6.074193 1 O s
271 -4.801181 10 C s 74 4.118778 3 C py
Vector 165 Occ=0.000000D+00 E= 1.107688D+00
MO Center= 2.4D-01, 8.7D-02, -5.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.867332 2 C s 127 4.994005 5 C px
39 4.519600 2 C s 271 -4.409891 10 C s
131 4.182475 5 C px 68 3.788807 3 C s
126 -3.609746 5 C s 69 3.200533 3 C px
14 -2.748684 1 O s 246 -2.552985 9 C s
Vector 166 Occ=0.000000D+00 E= 1.120758D+00
MO Center= -6.9D-01, 4.7D-01, 7.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.214902 10 C s 127 -19.220898 5 C px
155 18.272047 6 C s 68 -16.345876 3 C s
213 15.595174 8 C s 242 -15.585580 9 C s
43 -15.048930 2 C s 184 -12.645018 7 C s
74 -11.648867 3 C py 246 11.647173 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126648D+00
MO Center= -9.4D-01, 3.7D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.260903 6 C s 242 -4.158289 9 C s
184 -4.115510 7 C s 271 4.067223 10 C s
213 4.039466 8 C s 43 -3.409105 2 C s
127 -3.358527 5 C px 126 -2.907767 5 C s
68 -2.820460 3 C s 74 -2.510300 3 C py
Vector 168 Occ=0.000000D+00 E= 1.135612D+00
MO Center= 3.1D-01, 3.2D-02, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.513928 9 C s 126 23.563943 5 C s
155 -23.354445 6 C s 184 23.089733 7 C s
213 -21.014292 8 C s 271 -14.444966 10 C s
217 -10.611213 8 C s 186 -10.478219 7 C py
214 10.294805 8 C px 243 -8.050749 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151502D+00
MO Center= -1.2D+00, -3.1D-01, 7.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.210821 7 C s 213 5.187481 8 C s
271 4.958970 10 C s 155 4.791290 6 C s
242 -4.315221 9 C s 43 3.608213 2 C s
127 -3.392213 5 C px 126 -3.048167 5 C s
130 -2.851752 5 C s 186 2.291423 7 C py
Vector 170 Occ=0.000000D+00 E= 1.153753D+00
MO Center= -1.2D+00, -6.3D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.509433 2 C s 184 -19.032589 7 C s
213 17.843313 8 C s 155 17.736864 6 C s
242 -16.091145 9 C s 271 15.164993 10 C s
130 -14.173622 5 C s 126 -11.542687 5 C s
74 8.249775 3 C py 127 -8.256923 5 C px
Vector 171 Occ=0.000000D+00 E= 1.162601D+00
MO Center= -1.9D-01, 7.5D-02, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.172392 10 C s 126 -14.921559 5 C s
184 -13.412793 7 C s 68 11.804549 3 C s
155 10.797352 6 C s 242 -10.451434 9 C s
213 9.070855 8 C s 273 8.223024 10 C py
217 -8.164010 8 C s 188 7.265173 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175032D+00
MO Center= 1.0D+00, -3.6D-01, -5.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.621252 8 C s 43 -10.678055 2 C s
276 -8.125970 10 C px 74 -7.758915 3 C py
73 -6.996215 3 C px 275 -6.986100 10 C s
155 -6.796280 6 C s 72 -6.553826 3 C s
242 5.732685 9 C s 184 -5.638441 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179316D+00
MO Center= -8.2D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.018658 5 C s 271 -18.720539 10 C s
184 16.426940 7 C s 155 -14.382813 6 C s
213 -14.281243 8 C s 39 -12.673198 2 C s
127 10.440251 5 C px 242 10.051004 9 C s
273 -9.049680 10 C py 186 -6.431677 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203378D+00
MO Center= 3.2D-01, 4.6D-01, 1.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.828227 7 C s 271 -16.870213 10 C s
127 12.983809 5 C px 68 12.736798 3 C s
130 12.748262 5 C s 242 12.575222 9 C s
155 -11.378961 6 C s 188 -10.827437 7 C s
156 -9.537350 6 C px 72 8.493774 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219366D+00
MO Center= -1.4D+00, -8.0D-01, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.897150 9 C s 184 2.973897 7 C s
126 2.858441 5 C s 46 2.818211 2 C pz
155 2.821559 6 C s 130 -2.694404 5 C s
128 -2.409143 5 C py 57 2.258128 2 C dyz
213 -2.260612 8 C s 39 2.122457 2 C s
Vector 176 Occ=0.000000D+00 E= 1.222066D+00
MO Center= -2.3D-01, 2.6D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.233332 6 C s 246 10.170276 9 C s
217 -8.895812 8 C s 130 -8.528556 5 C s
68 -7.694821 3 C s 126 7.634477 5 C s
184 7.245840 7 C s 128 -6.915537 5 C py
213 -6.634972 8 C s 219 6.619433 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225332D+00
MO Center= 4.1D-01, -8.4D-02, -9.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.859135 8 C s 126 -18.114267 5 C s
242 -10.795415 9 C s 43 10.632807 2 C s
244 -7.725140 9 C py 184 -7.044381 7 C s
214 -6.633317 8 C px 155 6.156539 6 C s
271 5.487703 10 C s 186 5.423336 7 C py
Vector 178 Occ=0.000000D+00 E= 1.246304D+00
MO Center= -3.5D-01, -5.4D-01, 9.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.541378 2 C dxz 42 1.520264 2 C pz
57 1.431462 2 C dyz 200 -1.384338 7 C dxz
213 1.216956 8 C s 287 -1.171078 10 C dxz
86 0.983603 3 C dyz 46 -0.890401 2 C pz
231 0.851917 8 C dyz 130 -0.833010 5 C s
Vector 179 Occ=0.000000D+00 E= 1.254726D+00
MO Center= 6.8D-02, -2.7D-02, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.925163 2 C s 246 8.392538 9 C s
68 7.970453 3 C s 159 -6.798424 6 C s
72 -6.708329 3 C s 189 -6.711204 7 C px
217 6.584195 8 C s 219 6.123613 8 C py
242 -6.041217 9 C s 74 5.791215 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258349D+00
MO Center= -2.4D-01, -5.8D-02, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.830637 8 C s 184 -8.324580 7 C s
43 8.046271 2 C s 39 7.984449 2 C s
68 7.649926 3 C s 275 -6.598866 10 C s
131 6.228392 5 C px 242 -5.649190 9 C s
159 -5.521511 6 C s 156 4.833850 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286437D+00
MO Center= 7.3D-01, 2.0D-01, 1.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.791829 2 C s 126 10.568737 5 C s
217 -9.113645 8 C s 271 -8.316424 10 C s
68 -7.545637 3 C s 74 6.879755 3 C py
246 -6.858171 9 C s 242 6.437598 9 C s
73 5.993319 3 C px 244 5.799856 9 C py
Vector 182 Occ=0.000000D+00 E= 1.290287D+00
MO Center= 6.7D-01, 7.2D-02, -5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.617400 5 C s 217 -3.149683 8 C s
271 -2.707467 10 C s 242 2.125592 9 C s
43 1.611653 2 C s 46 1.577834 2 C pz
42 -1.479743 2 C pz 144 -1.424591 5 C dyz
68 -1.387610 3 C s 231 -1.380517 8 C dyz
Vector 183 Occ=0.000000D+00 E= 1.300274D+00
MO Center= 3.4D-01, 3.6D-01, 6.0D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.475043 5 C s 271 -17.484811 10 C s
68 14.166079 3 C s 217 -12.332401 8 C s
155 -9.730022 6 C s 159 9.214610 6 C s
275 6.835204 10 C s 242 6.789251 9 C s
127 6.479897 5 C px 273 -6.356386 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316312D+00
MO Center= 1.1D+00, 5.7D-02, -5.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.673026 2 C s 43 6.549296 2 C s
97 -6.469229 4 O s 70 4.913629 3 C py
242 -4.529110 9 C s 217 4.023041 8 C s
128 -3.941295 5 C py 69 -3.485939 3 C px
68 -3.411940 3 C s 159 -3.302590 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333768D+00
MO Center= 2.1D-01, 2.1D-01, 1.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.263691 2 C pz 130 1.991197 5 C s
242 1.860813 9 C s 55 1.558710 2 C dxz
231 -1.462391 8 C dyz 271 -1.341697 10 C s
86 1.320176 3 C dyz 173 1.304045 6 C dyz
131 1.252274 5 C px 71 -1.222069 3 C pz
Vector 186 Occ=0.000000D+00 E= 1.336078D+00
MO Center= 1.7D+00, 1.3D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.343624 5 C s 242 11.276158 9 C s
246 -9.218647 9 C s 72 8.552117 3 C s
131 8.440844 5 C px 271 -8.402461 10 C s
189 4.426195 7 C px 277 -4.148058 10 C py
188 -3.825114 7 C s 155 -3.743620 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339443D+00
MO Center= 8.9D-01, 4.6D-01, -4.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.827124 9 C s 242 -10.046875 9 C s
188 -9.209463 7 C s 215 -9.153835 8 C py
271 -8.757124 10 C s 43 -7.512289 2 C s
217 6.739033 8 C s 244 -6.709113 9 C py
68 6.494636 3 C s 73 -5.960650 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347246D+00
MO Center= 7.9D-01, 8.6D-02, -3.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.183312 2 C s 155 -11.431050 6 C s
242 -11.003148 9 C s 217 -10.593959 8 C s
271 9.601436 10 C s 213 9.035119 8 C s
131 8.656714 5 C px 72 8.134964 3 C s
276 8.002519 10 C px 246 -6.899204 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362321D+00
MO Center= 9.2D-01, 4.1D-01, -4.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.236246 6 C s 184 -13.141803 7 C s
43 10.768675 2 C s 242 10.715426 9 C s
185 10.115081 7 C px 272 -8.905030 10 C px
156 8.488879 6 C px 243 -8.216790 9 C px
215 -7.435822 8 C py 126 -7.262905 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373985D+00
MO Center= 1.2D+00, 3.6D-01, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.094675 10 C dyz 202 -1.897563 7 C dyz
42 -1.398053 2 C pz 171 -1.323325 6 C dxz
200 -1.286142 7 C dxz 258 1.134749 9 C dxz
126 -1.047688 5 C s 142 -0.957172 5 C dxz
312 0.947741 13 H s 302 -0.928871 12 H s
Vector 191 Occ=0.000000D+00 E= 1.383003D+00
MO Center= 1.0D+00, 2.2D-01, -5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.539280 7 C s 126 -4.040212 5 C s
217 4.001275 8 C s 242 3.822899 9 C s
213 -3.272224 8 C s 214 2.324739 8 C px
275 -1.941711 10 C s 229 1.905785 8 C dxz
159 -1.738870 6 C s 218 1.641884 8 C px
Vector 192 Occ=0.000000D+00 E= 1.384425D+00
MO Center= 9.4D-01, 2.1D-01, -6.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.822081 7 C s 242 7.935066 9 C s
217 7.637795 8 C s 126 -6.143475 5 C s
213 -6.018397 8 C s 214 4.508552 8 C px
246 -4.278956 9 C s 271 -4.246898 10 C s
275 -3.997981 10 C s 130 3.647192 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400155D+00
MO Center= 4.1D-01, 4.4D-01, 7.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.941858 5 C s 155 -8.937439 6 C s
213 -8.849284 8 C s 188 -7.515654 7 C s
68 -7.264104 3 C s 271 6.863808 10 C s
157 6.211990 6 C py 186 -4.735860 7 C py
247 4.138820 9 C px 70 3.773020 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408278D+00
MO Center= 3.7D-01, 1.0D-01, 1.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.069701 7 C s 246 8.262277 9 C s
155 -8.180534 6 C s 97 -7.008143 4 O s
69 -6.776909 3 C px 68 6.741952 3 C s
242 6.468955 9 C s 213 -6.278572 8 C s
219 5.700390 8 C py 189 -5.119959 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417361D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.814837 8 C s 184 -16.496812 7 C s
271 15.516285 10 C s 242 -14.867227 9 C s
246 7.405050 9 C s 128 6.317306 5 C py
161 -6.302513 6 C py 72 -5.955397 3 C s
214 -5.914049 8 C px 244 -5.812068 9 C py
Vector 196 Occ=0.000000D+00 E= 1.427420D+00
MO Center= -2.7D-01, -3.9D-01, 8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.305447 6 C s 43 11.816872 2 C s
242 -9.051463 9 C s 213 8.788362 8 C s
130 -8.463354 5 C s 70 6.775547 3 C py
184 -6.425016 7 C s 97 -5.972110 4 O s
185 5.972308 7 C px 217 -5.706830 8 C s
Vector 197 Occ=0.000000D+00 E= 1.436518D+00
MO Center= -1.2D+00, -1.3D+00, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.052235 6 C s 128 9.602812 5 C py
43 -5.845324 2 C s 157 5.454338 6 C py
184 4.809936 7 C s 70 -4.384254 3 C py
97 4.350990 4 O s 213 -4.222798 8 C s
272 -3.952320 10 C px 39 -3.727172 2 C s
Vector 198 Occ=0.000000D+00 E= 1.438947D+00
MO Center= -1.5D-01, -1.8D-01, 2.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 17.204507 5 C py 157 11.832094 6 C py
272 -11.185870 10 C px 155 -10.469058 6 C s
185 8.421005 7 C px 215 -8.280468 8 C py
184 8.153170 7 C s 243 -7.346142 9 C px
156 6.580009 6 C px 126 6.387388 5 C s
Vector 199 Occ=0.000000D+00 E= 1.487140D+00
MO Center= 6.5D-01, -1.5D-01, -1.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.422184 5 C s 271 -17.058387 10 C s
155 -14.151018 6 C s 68 -11.635476 3 C s
184 10.445246 7 C s 242 10.435236 9 C s
217 -8.317855 8 C s 273 -6.961489 10 C py
130 -5.928530 5 C s 275 5.752743 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494193D+00
MO Center= -2.2D-01, -2.5D-01, 6.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.679663 10 C s 130 13.188456 5 C s
126 -12.659531 5 C s 188 -11.870631 7 C s
242 -10.969316 9 C s 155 10.780812 6 C s
213 10.578517 8 C s 217 10.274558 8 C s
68 8.517145 3 C s 131 8.042281 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511411D+00
MO Center= -1.2D+00, -1.2D+00, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.080577 5 C s 39 15.034882 2 C s
43 14.690455 2 C s 271 -11.463008 10 C s
155 -10.318726 6 C s 184 9.732309 7 C s
217 9.124874 8 C s 242 8.161788 9 C s
68 -7.844382 3 C s 131 6.090898 5 C px
Vector 202 Occ=0.000000D+00 E= 1.531602D+00
MO Center= 2.5D-02, 4.1D-01, 5.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.199273 6 C s 188 11.951629 7 C s
184 -11.732748 7 C s 246 -8.804754 9 C s
213 8.271615 8 C s 248 -6.760395 9 C py
190 -6.611441 7 C py 277 5.948727 10 C py
132 -5.472946 5 C py 159 5.143712 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537124D+00
MO Center= 2.0D+00, 4.0D-01, -1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.552336 8 C s 130 25.589479 5 C s
275 -16.193174 10 C s 159 -15.056251 6 C s
188 -13.390036 7 C s 131 12.804922 5 C px
218 -12.351405 8 C px 246 -12.390026 9 C s
213 -11.205922 8 C s 248 -9.413523 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544619D+00
MO Center= -5.1D-02, -7.0D-01, 6.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.196304 9 C s 271 -13.692469 10 C s
155 -12.045061 6 C s 213 -12.099873 8 C s
126 10.596536 5 C s 184 8.701952 7 C s
128 7.458513 5 C py 39 6.695194 2 C s
97 5.745751 4 O s 70 -5.316003 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567840D+00
MO Center= 1.2D+00, 5.4D-01, -7.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.222226 7 C dyz 229 -2.160412 8 C dxz
289 2.130970 10 C dyz 260 -1.996972 9 C dyz
142 -1.957126 5 C dxz 171 1.770167 6 C dxz
43 1.683748 2 C s 246 -1.482015 9 C s
278 -1.473127 10 C pz 133 1.426195 5 C pz
Vector 206 Occ=0.000000D+00 E= 1.574581D+00
MO Center= 6.5D-01, 3.8D-01, -2.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.624052 6 C s 43 15.480768 2 C s
246 -12.848688 9 C s 184 -11.388053 7 C s
188 10.239342 7 C s 190 -9.949355 7 C py
74 9.731836 3 C py 271 -8.980180 10 C s
217 -8.467763 8 C s 161 8.211962 6 C py
Vector 207 Occ=0.000000D+00 E= 1.600954D+00
MO Center= -4.3D-01, -4.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.622501 2 C s 271 11.278152 10 C s
128 9.659483 5 C py 126 -9.185565 5 C s
131 8.058073 5 C px 73 6.243750 3 C px
159 -5.963448 6 C s 272 -5.388672 10 C px
74 4.940455 3 C py 97 4.579922 4 O s
Vector 208 Occ=0.000000D+00 E= 1.605345D+00
MO Center= 6.3D-01, 1.4D-01, -4.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.702195 2 C s 271 6.042131 10 C s
126 -5.595794 5 C s 128 5.136955 5 C py
131 4.730947 5 C px 73 3.772513 3 C px
159 -3.334695 6 C s 74 3.057959 3 C py
272 -3.004328 10 C px 246 -2.830418 9 C s
Vector 209 Occ=0.000000D+00 E= 1.643073D+00
MO Center= -1.6D+00, -8.4D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.671494 2 C s 68 -12.858374 3 C s
126 12.764366 5 C s 217 10.808774 8 C s
35 -8.137753 2 C s 130 7.383639 5 C s
155 -6.223249 6 C s 43 -6.188459 2 C s
97 -6.047364 4 O s 58 -5.930315 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694444D+00
MO Center= 2.2D-01, 3.9D-02, 2.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.794025 5 C s 39 6.610000 2 C s
188 -5.152698 7 C s 130 4.416039 5 C s
155 4.435484 6 C s 218 -4.370218 8 C px
277 -4.318787 10 C py 69 4.199599 3 C px
159 -3.659550 6 C s 72 3.498836 3 C s
Vector 211 Occ=0.000000D+00 E= 1.702880D+00
MO Center= 1.7D-01, 1.6D-01, 3.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.230863 5 C s 43 -12.185394 2 C s
130 8.090058 5 C s 68 -7.785646 3 C s
69 -7.171265 3 C px 271 -6.911164 10 C s
155 -6.792712 6 C s 184 6.672710 7 C s
213 -5.881646 8 C s 242 5.897508 9 C s
Vector 212 Occ=0.000000D+00 E= 1.742033D+00
MO Center= 1.3D+00, 4.1D-01, -8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.907989 7 C s 246 -3.729504 9 C s
219 -3.569879 8 C py 39 -3.430884 2 C s
247 -3.110062 9 C px 43 -2.885945 2 C s
352 2.856867 17 H s 189 2.815547 7 C px
242 -2.822824 9 C s 362 2.823079 18 H s
Vector 213 Occ=0.000000D+00 E= 1.784067D+00
MO Center= 1.3D-01, -5.0D-01, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.254570 2 C s 271 -10.652695 10 C s
127 6.303388 5 C px 126 6.177261 5 C s
242 5.786983 9 C s 128 -5.212950 5 C py
70 4.894087 3 C py 273 -4.823166 10 C py
68 -3.560872 3 C s 35 -3.277864 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800562D+00
MO Center= -2.0D+00, -1.4D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.712519 5 C dxz 86 1.381717 3 C dyz
84 1.282442 3 C dxz 113 -1.203420 4 O dxz
289 -1.131393 10 C dyz 57 1.043908 2 C dyz
28 0.982334 1 O dyz 115 -0.752910 4 O dyz
171 -0.755564 6 C dxz 260 0.607088 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.877038D+00
MO Center= 1.5D+00, 7.5D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.468673 2 C s 43 4.863573 2 C s
246 -4.533220 9 C s 185 3.874116 7 C px
215 -3.776507 8 C py 128 3.591503 5 C py
199 3.456964 7 C dxy 69 3.335584 3 C px
141 -3.267280 5 C dxy 131 3.221580 5 C px
Vector 216 Occ=0.000000D+00 E= 1.896084D+00
MO Center= -2.2D+00, -8.6D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.539581 2 C dyz 84 1.751687 3 C dxz
142 1.567501 5 C dxz 312 1.562799 13 H s
302 -1.397693 12 H s 28 -1.389462 1 O dyz
115 -1.010544 4 O dyz 86 0.956679 3 C dyz
42 -0.946013 2 C pz 304 0.937252 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924075D+00
MO Center= -6.2D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.645243 2 C s 155 -8.271102 6 C s
184 7.131661 7 C s 170 -5.560391 6 C dxy
127 4.868941 5 C px 213 -4.653925 8 C s
156 -3.873899 6 C px 199 -3.885173 7 C dxy
35 -3.812010 2 C s 69 3.820214 3 C px
Vector 218 Occ=0.000000D+00 E= 1.964661D+00
MO Center= -2.2D+00, -7.3D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.743774 2 C dxz 86 -1.283007 3 C dyz
26 1.164876 1 O dxz 28 1.071720 1 O dyz
144 1.064666 5 C dyz 13 0.962644 1 O pz
57 -0.928958 2 C dyz 115 -0.914129 4 O dyz
113 0.906558 4 O dxz 126 0.696563 5 C s
Vector 219 Occ=0.000000D+00 E= 1.982088D+00
MO Center= 2.3D+00, 7.6D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.510287 8 C s 213 6.322786 8 C s
242 -4.443467 9 C s 257 -4.065615 9 C dxy
228 -3.986880 8 C dxy 244 -3.110484 9 C py
275 -3.104114 10 C s 72 -2.809398 3 C s
230 2.791382 8 C dyy 155 -2.456887 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999434D+00
MO Center= 1.9D+00, 7.5D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.039561 7 C s 39 -4.552005 2 C s
43 -4.345058 2 C s 198 3.495930 7 C dxx
286 -3.492138 10 C dxy 213 -3.335011 8 C s
155 -3.167242 6 C s 217 -3.096897 8 C s
159 3.051742 6 C s 271 2.951362 10 C s
Vector 221 Occ=0.000000D+00 E= 2.037940D+00
MO Center= 9.1D-01, 1.6D-01, -4.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.915958 9 C s 184 8.064714 7 C s
213 -7.547397 8 C s 271 -7.154652 10 C s
155 -6.909004 6 C s 126 5.419433 5 C s
257 5.286794 9 C dxy 286 4.764318 10 C dxy
127 4.266106 5 C px 214 4.017399 8 C px
Vector 222 Occ=0.000000D+00 E= 2.096265D+00
MO Center= 3.2D-01, 1.6D-01, 1.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.545170 9 C s 213 -6.923287 8 C s
267 -6.822479 10 C s 184 6.627302 7 C s
39 -6.587523 2 C s 68 6.411405 3 C s
140 6.389153 5 C dxx 151 -5.986360 6 C s
169 -6.006692 6 C dxx 217 -5.703390 8 C s
Vector 223 Occ=0.000000D+00 E= 2.142764D+00
MO Center= -1.1D+00, -3.5D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.381825 5 C dxy 43 -4.615265 2 C s
83 4.163702 3 C dxy 170 3.299978 6 C dxy
69 -3.277200 3 C px 362 3.265603 18 H s
288 -2.847501 10 C dyy 292 -2.816261 11 H s
246 2.484255 9 C s 151 -2.375769 6 C s
Vector 224 Occ=0.000000D+00 E= 2.154624D+00
MO Center= -2.2D+00, -8.2D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.975856 2 C dxz 84 -1.697695 3 C dxz
26 1.634205 1 O dxz 86 1.629780 3 C dyz
312 -1.599346 13 H s 302 1.527648 12 H s
115 1.081691 4 O dyz 113 -0.983098 4 O dxz
100 -0.947494 4 O pz 144 -0.829229 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.210735D+00
MO Center= 1.4D-02, -1.8D-01, 4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.764884 6 C dxy 155 7.328902 6 C s
126 -6.842976 5 C s 184 -5.902615 7 C s
143 -5.611588 5 C dyy 322 5.542874 14 H s
43 -5.084838 2 C s 285 5.085463 10 C dxx
271 4.932524 10 C s 10 -4.663475 1 O s
Vector 226 Occ=0.000000D+00 E= 2.234036D+00
MO Center= -1.8D+00, -9.4D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.787768 2 C s 130 -7.507890 5 C s
217 -5.646288 8 C s 10 -5.556391 1 O s
74 5.412708 3 C py 288 4.617952 10 C dyy
362 -4.634923 18 H s 271 -4.416681 10 C s
140 -4.075104 5 C dxx 170 -4.091549 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288504D+00
MO Center= 8.0D-01, 5.5D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.712993 7 C dyy 332 -11.341109 15 H s
184 -9.262002 7 C s 227 -8.814429 8 C dxx
180 8.336797 7 C s 342 8.193642 16 H s
322 7.569287 14 H s 170 7.085924 6 C dxy
213 6.740334 8 C s 209 -6.009208 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306045D+00
MO Center= 9.5D-01, -1.8D-01, -5.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.360211 9 C dxy 352 13.459105 17 H s
242 12.559587 9 C s 213 -12.399401 8 C s
227 12.048971 8 C dxx 342 -12.033830 16 H s
362 -9.145672 18 H s 288 8.723550 10 C dyy
238 -8.425305 9 C s 271 -8.275058 10 C s
Vector 229 Occ=0.000000D+00 E= 2.368037D+00
MO Center= -1.8D+00, -8.7D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.230642 8 C s 217 -7.211191 8 C s
170 6.774189 6 C dxy 257 -6.531295 9 C dxy
39 -6.420116 2 C s 332 -6.425530 15 H s
126 -6.374269 5 C s 201 6.305323 7 C dyy
184 -6.133340 7 C s 342 6.125613 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432171D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.818913 1 O s 39 -7.227858 2 C s
292 -6.375945 11 H s 271 6.300446 10 C s
257 -5.571125 9 C dxy 352 -4.786463 17 H s
288 -4.619501 10 C dyy 362 4.436933 18 H s
70 -4.376017 3 C py 83 -4.257164 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.602659D+00
MO Center= -1.8D+00, 4.5D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.544664 4 O s 70 -6.549424 3 C py
271 5.503610 10 C s 128 5.009342 5 C py
101 4.598431 4 O s 69 4.556097 3 C px
98 4.348059 4 O px 68 -4.074194 3 C s
99 -3.286301 4 O py 64 -2.975069 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611273D+00
MO Center= 4.0D-01, -7.8D-02, 7.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.507852 13 H s 43 1.498319 2 C s
302 1.504693 12 H s 97 -1.281292 4 O s
74 1.094437 3 C py 42 1.030101 2 C pz
70 0.766284 3 C py 170 -0.686993 6 C dxy
133 0.678158 5 C pz 125 0.649289 5 C pz
Vector 233 Occ=0.000000D+00 E= 2.633345D+00
MO Center= -1.3D+00, 3.6D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.263825 2 C s 74 8.285979 3 C py
141 -5.966265 5 C dxy 97 -5.837532 4 O s
170 -5.763727 6 C dxy 73 5.449569 3 C px
130 -4.952904 5 C s 322 -4.583076 14 H s
332 4.319369 15 H s 82 4.290269 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.657182D+00
MO Center= 3.8D-01, -3.6D-01, -5.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.887279 12 H s 312 -1.736865 13 H s
46 -1.383397 2 C pz 43 -1.255914 2 C s
42 1.227670 2 C pz 304 -1.090179 12 H s
314 1.041646 13 H s 74 -0.912682 3 C py
97 0.760438 4 O s 141 0.758140 5 C dxy
Vector 235 Occ=0.000000D+00 E= 2.771923D+00
MO Center= -1.5D+00, -7.4D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.543797 8 C s 246 -6.297765 9 C s
72 6.154166 3 C s 276 4.813631 10 C px
130 3.852263 5 C s 160 3.587067 6 C px
131 3.459112 5 C px 188 -3.394211 7 C s
73 3.282072 3 C px 161 3.281994 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782349D+00
MO Center= 2.1D+00, 6.6D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181079 7 C pz 241 -1.181940 9 C pz
179 -0.875380 7 C pz 237 0.875865 9 C pz
231 -0.712480 8 C dyz 287 0.410579 10 C dxz
144 -0.369437 5 C dyz 171 -0.364043 6 C dxz
154 0.336157 6 C pz 187 -0.327929 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790228D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375548 8 C pz 208 -1.008661 8 C pz
270 -0.756481 10 C pz 154 -0.712330 6 C pz
46 -0.569093 2 C pz 266 0.556742 10 C pz
200 -0.541670 7 C dxz 304 -0.540577 12 H s
314 0.531184 13 H s 150 0.524890 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817307D+00
MO Center= 1.4D+00, 4.0D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.112185 2 C s 68 5.064646 3 C s
127 4.673666 5 C px 126 -4.472544 5 C s
352 -3.798440 17 H s 332 -3.221518 15 H s
131 3.090225 5 C px 69 3.050723 3 C px
246 -2.556380 9 C s 39 2.164328 2 C s
Vector 239 Occ=0.000000D+00 E= 2.827080D+00
MO Center= -2.1D-01, -4.1D-01, 7.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.231764 2 C s 67 1.104810 3 C pz
57 -0.848173 2 C dyz 84 -0.850645 3 C dxz
270 0.797471 10 C pz 130 -0.755442 5 C s
63 -0.726071 3 C pz 125 0.712887 5 C pz
314 -0.704485 13 H s 68 0.691397 3 C s
Vector 240 Occ=0.000000D+00 E= 2.855906D+00
MO Center= 4.2D-01, 3.4D-01, 9.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.101105 6 C pz 270 -0.872976 10 C pz
84 -0.834264 3 C dxz 144 -0.829547 5 C dyz
312 0.809399 13 H s 302 -0.793832 12 H s
150 -0.780705 6 C pz 133 0.688190 5 C pz
75 -0.663632 3 C pz 46 0.659680 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895413D+00
MO Center= 1.1D+00, 3.5D-01, -7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.152236 7 C s 43 3.795508 2 C s
362 -3.607412 18 H s 322 3.103811 14 H s
332 2.998321 15 H s 246 -2.690262 9 C s
352 -2.551038 17 H s 273 -2.234806 10 C py
130 -1.999748 5 C s 219 -1.818353 8 C py
Vector 242 Occ=0.000000D+00 E= 2.902253D+00
MO Center= 2.2D-01, 2.6D-01, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.196589 3 C pz 125 -0.981264 5 C pz
63 -0.805236 3 C pz 71 -0.681617 3 C pz
121 0.683718 5 C pz 42 0.610872 2 C pz
312 -0.590096 13 H s 302 0.571664 12 H s
129 0.555199 5 C pz 133 -0.497170 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987346D+00
MO Center= 1.2D+00, 3.7D-01, -7.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.532712 2 C s 271 -4.472122 10 C s
342 4.450830 16 H s 213 3.802218 8 C s
214 -3.781660 8 C px 126 3.744142 5 C s
127 3.626754 5 C px 273 -3.474677 10 C py
155 -3.245762 6 C s 217 3.190497 8 C s
Vector 244 Occ=0.000000D+00 E= 3.011144D+00
MO Center= 7.3D-01, 1.4D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.127969 10 C s 43 -4.339859 2 C s
242 -4.305499 9 C s 97 3.304963 4 O s
352 -2.502403 17 H s 68 -2.402742 3 C s
288 -2.348958 10 C dyy 213 2.238602 8 C s
362 2.180717 18 H s 140 2.016758 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054957D+00
MO Center= 1.1D+00, 4.0D-01, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.205960 2 C pz 312 -1.095709 13 H s
302 0.877737 12 H s 71 -0.779876 3 C pz
67 0.665834 3 C pz 165 0.618724 6 C dxz
254 0.617375 9 C dyz 171 -0.566197 6 C dxz
223 -0.541121 8 C dxz 136 0.529075 5 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057718D+00
MO Center= 1.1D+00, 2.2D-01, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.752409 10 C dxz 252 0.706419 9 C dxz
225 -0.622390 8 C dyz 194 -0.613876 7 C dxz
144 0.556211 5 C dyz 138 -0.552630 5 C dyz
167 0.543478 6 C dyz 55 -0.455404 2 C dxz
312 0.435638 13 H s 165 0.422436 6 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063374D+00
MO Center= 1.1D+00, 4.2D-01, -6.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.117696 6 C s 184 -5.646718 7 C s
242 4.912422 9 C s 322 4.464719 14 H s
332 -3.922612 15 H s 186 3.818719 7 C py
352 3.552918 17 H s 157 -3.278244 6 C py
97 3.151963 4 O s 271 -3.110307 10 C s
Vector 248 Occ=0.000000D+00 E= 3.068906D+00
MO Center= 8.6D-02, -1.0D-01, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.620035 6 C s 68 2.598831 3 C s
362 -2.464852 18 H s 126 2.409998 5 C s
127 2.261592 5 C px 288 2.270659 10 C dyy
267 2.049983 10 C s 140 -2.017543 5 C dxx
85 1.850060 3 C dyy 271 -1.844922 10 C s
Vector 249 Occ=0.000000D+00 E= 3.108571D+00
MO Center= -3.5D-01, -4.9D-02, 8.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.617560 2 C s 97 4.326767 4 O s
213 3.557467 8 C s 39 3.429826 2 C s
342 3.084905 16 H s 74 2.945703 3 C py
352 -2.897881 17 H s 101 -2.752332 4 O s
214 -2.659446 8 C px 159 -2.577541 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130623D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.925015 5 C pz 212 -0.884156 8 C pz
270 -0.851223 10 C pz 241 0.829781 9 C pz
183 0.817686 7 C pz 202 -0.814601 7 C dyz
154 -0.783009 6 C pz 289 -0.760559 10 C dyz
229 0.697041 8 C dxz 260 0.671465 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169768D+00
MO Center= 7.4D-01, 1.7D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.561055 10 C s 184 -4.028343 7 C s
127 -3.772541 5 C px 43 3.294698 2 C s
242 -3.233598 9 C s 69 -3.193214 3 C px
10 2.631645 1 O s 39 -2.537144 2 C s
130 -2.341221 5 C s 155 2.131275 6 C s
Vector 252 Occ=0.000000D+00 E= 3.184619D+00
MO Center= -1.3D+00, -1.5D+00, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.786795 2 C dyz 302 -1.724279 12 H s
312 1.684684 13 H s 42 -1.221775 2 C pz
51 -1.135436 2 C dyz 55 -0.865006 2 C dxz
46 0.828701 2 C pz 49 0.662601 2 C dxz
304 0.528428 12 H s 313 -0.517095 13 H s
Vector 253 Occ=0.000000D+00 E= 3.205894D+00
MO Center= -3.9D-01, -2.3D-01, 8.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.601583 2 C s 10 6.082735 1 O s
39 -4.224011 2 C s 14 -4.092937 1 O s
217 -3.804960 8 C s 155 -3.079153 6 C s
130 -2.219761 5 C s 213 -2.070820 8 C s
74 2.055090 3 C py 275 2.037724 10 C s
Vector 254 Occ=0.000000D+00 E= 3.231100D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.588264 4 O s 10 -3.208184 1 O s
213 -3.121782 8 C s 101 -2.690500 4 O s
116 -2.520287 4 O dzz 114 -2.391176 4 O dyy
111 -2.349057 4 O dxx 155 -2.344115 6 C s
72 2.302083 3 C s 69 2.073720 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273259D+00
MO Center= 1.2D+00, 3.8D-01, -7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.398818 8 C s 271 3.358326 10 C s
126 -2.599057 5 C s 242 -2.208600 9 C s
97 -1.935116 4 O s 184 -1.920498 7 C s
213 1.837940 8 C s 275 -1.635315 10 C s
288 -1.499997 10 C dyy 362 1.455545 18 H s
Vector 256 Occ=0.000000D+00 E= 3.275110D+00
MO Center= 9.8D-01, 3.4D-01, -5.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.040125 8 C s 271 4.546709 10 C s
184 -3.455655 7 C s 242 -3.380413 9 C s
126 -3.337690 5 C s 97 -2.656203 4 O s
275 -2.402173 10 C s 213 2.283026 8 C s
288 -2.046128 10 C dyy 248 -1.925112 9 C py
Vector 257 Occ=0.000000D+00 E= 3.287692D+00
MO Center= 1.5D+00, 2.2D-01, -7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.739368 2 C s 184 -4.225009 7 C s
130 3.550875 5 C s 242 -2.966382 9 C s
217 2.907716 8 C s 126 2.823605 5 C s
10 -2.445854 1 O s 246 -2.134120 9 C s
127 2.101414 5 C px 272 2.058594 10 C px
Vector 258 Occ=0.000000D+00 E= 3.291618D+00
MO Center= 1.6D+00, 2.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.586744 2 C s 184 -2.788037 7 C s
126 2.419204 5 C s 130 2.357381 5 C s
242 -2.363898 9 C s 217 2.155715 8 C s
10 -1.805965 1 O s 127 1.631219 5 C px
272 1.552886 10 C px 273 -1.471551 10 C py
Vector 259 Occ=0.000000D+00 E= 3.314085D+00
MO Center= 6.4D-01, 2.9D-01, -1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.902006 3 C dyz 138 0.862088 5 C dyz
225 -0.839911 8 C dyz 57 0.658068 2 C dyz
167 -0.635363 6 C dyz 173 0.601001 6 C dyz
289 0.578887 10 C dyz 144 -0.560919 5 C dyz
202 -0.523385 7 C dyz 260 -0.475700 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323672D+00
MO Center= 4.4D-01, 8.4D-02, -9.2D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.223655 1 O s 242 -5.155917 9 C s
126 3.543282 5 C s 39 -3.404119 2 C s
184 3.051854 7 C s 70 -2.951089 3 C py
246 2.965320 9 C s 14 -2.843941 1 O s
215 -2.300026 8 C py 69 -2.229662 3 C px
Vector 261 Occ=0.000000D+00 E= 3.354989D+00
MO Center= 5.3D-01, 1.4D-01, -7.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.071565 3 C dxz 84 -0.797357 3 C dxz
194 -0.782472 7 C dxz 281 0.714410 10 C dxz
136 -0.644514 5 C dxz 42 -0.639998 2 C pz
252 -0.601487 9 C dxz 283 -0.596103 10 C dyz
142 0.540727 5 C dxz 287 -0.537700 10 C dxz
Vector 262 Occ=0.000000D+00 E= 3.363997D+00
MO Center= 1.1D+00, 1.9D-01, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.257136 1 O s 43 2.856579 2 C s
155 -2.200243 6 C s 131 2.149165 5 C px
14 -1.556059 1 O s 247 1.465847 9 C px
40 1.382767 2 C px 332 1.206294 15 H s
186 -1.180280 7 C py 353 -1.175388 17 H s
Vector 263 Occ=0.000000D+00 E= 3.377542D+00
MO Center= 1.8D+00, 6.1D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.480566 10 C s 155 -6.746792 6 C s
128 5.480643 5 C py 188 3.790676 7 C s
157 3.739071 6 C py 273 3.399800 10 C py
186 -3.039060 7 C py 246 -2.991030 9 C s
190 -2.758063 7 C py 243 2.666809 9 C px
Vector 264 Occ=0.000000D+00 E= 3.397833D+00
MO Center= 1.7D-01, -6.3D-02, 7.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.671896 10 C s 217 -3.195570 8 C s
130 -2.979240 5 C s 131 -2.777597 5 C px
242 -2.417502 9 C s 39 -2.187087 2 C s
127 -2.176101 5 C px 126 2.003859 5 C s
273 1.861615 10 C py 188 1.772222 7 C s
Vector 265 Occ=0.000000D+00 E= 3.400427D+00
MO Center= 5.7D-01, 5.4D-02, -5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.116063 10 C s 217 -4.355155 8 C s
130 -4.157515 5 C s 131 -3.496318 5 C px
127 -3.186448 5 C px 242 -2.697090 9 C s
155 2.465102 6 C s 273 2.373465 10 C py
246 2.260215 9 C s 188 2.160188 7 C s
Vector 266 Occ=0.000000D+00 E= 3.403126D+00
MO Center= 1.4D+00, 4.1D-01, -9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.694530 5 C s 217 3.606192 8 C s
43 -3.439259 2 C s 213 -3.321626 8 C s
127 3.201356 5 C px 273 -3.153431 10 C py
218 -3.007186 8 C px 130 2.920229 5 C s
342 2.672508 16 H s 322 -2.542689 14 H s
Vector 267 Occ=0.000000D+00 E= 3.437676D+00
MO Center= 9.2D-02, 6.2D-02, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.652944 9 C s 213 -4.225106 8 C s
43 3.840257 2 C s 130 -3.600556 5 C s
10 3.349974 1 O s 244 2.714008 9 C py
362 -2.639923 18 H s 161 -2.207695 6 C py
312 -2.190580 13 H s 156 2.140018 6 C px
Vector 268 Occ=0.000000D+00 E= 3.454002D+00
MO Center= -5.5D-02, -2.2D-01, 5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.155612 3 C dxz 78 1.140736 3 C dxz
86 -1.141337 3 C dyz 42 -1.009137 2 C pz
129 0.991086 5 C pz 302 -0.979615 12 H s
38 -0.827509 2 C pz 283 0.789198 10 C dyz
80 0.746656 3 C dyz 281 -0.687547 10 C dxz
Vector 269 Occ=0.000000D+00 E= 3.466205D+00
MO Center= -4.3D-01, -7.8D-01, 8.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.330489 8 C s 43 -7.096361 2 C s
39 -6.630791 2 C s 68 6.048543 3 C s
130 5.528679 5 C s 155 -3.980299 6 C s
276 -3.671496 10 C px 70 -3.586303 3 C py
188 -3.409662 7 C s 41 -3.038635 2 C py
Vector 270 Occ=0.000000D+00 E= 3.492936D+00
MO Center= 9.4D-01, -4.4D-02, -4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.900660 7 C s 213 -7.227432 8 C s
271 -6.384468 10 C s 126 4.831212 5 C s
68 -4.378617 3 C s 39 4.317622 2 C s
352 4.036603 17 H s 257 3.872932 9 C dxy
322 -3.577448 14 H s 332 3.511174 15 H s
Vector 271 Occ=0.000000D+00 E= 3.499411D+00
MO Center= 1.0D+00, 9.2D-02, -5.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.369178 5 C s 246 -4.307964 9 C s
72 4.077966 3 C s 271 -3.752068 10 C s
127 3.597782 5 C px 242 3.114401 9 C s
188 -3.096381 7 C s 217 3.072113 8 C s
131 2.780026 5 C px 97 -2.636849 4 O s
Vector 272 Occ=0.000000D+00 E= 3.533154D+00
MO Center= 7.9D-01, 1.7D-01, -3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.189017 2 C pz 57 -1.159210 2 C dyz
302 1.024653 12 H s 312 -0.989496 13 H s
260 0.809657 9 C dyz 171 0.768162 6 C dxz
254 -0.746767 9 C dyz 165 -0.734738 6 C dxz
158 0.676020 6 C pz 245 0.615053 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.537542D+00
MO Center= 1.3D+00, 2.8D-01, -9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.630156 10 C s 242 -0.923841 9 C s
126 -0.908631 5 C s 202 0.885980 7 C dyz
128 0.843722 5 C py 281 0.811429 10 C dxz
196 -0.805809 7 C dyz 184 -0.799029 7 C s
213 0.764630 8 C s 68 0.729225 3 C s
Vector 274 Occ=0.000000D+00 E= 3.545806D+00
MO Center= 6.6D-01, 5.7D-02, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.393557 10 C s 126 -5.149386 5 C s
128 4.614850 5 C py 242 -4.368576 9 C s
10 3.905261 1 O s 68 3.677052 3 C s
184 -3.642685 7 C s 352 -3.383904 17 H s
213 3.123240 8 C s 267 -3.116072 10 C s
Vector 275 Occ=0.000000D+00 E= 3.562536D+00
MO Center= 5.0D-01, -3.6D-01, -7.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.081796 2 C pz 312 -1.988705 13 H s
302 1.957287 12 H s 57 -1.548959 2 C dyz
42 1.393476 2 C pz 260 -0.932888 9 C dyz
254 0.830978 9 C dyz 34 -0.803313 2 C pz
310 0.740852 12 H pz 231 -0.727778 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575734D+00
MO Center= 3.5D-01, 1.0D-01, 1.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.518514 9 C s 126 5.209684 5 C s
155 -4.972719 6 C s 213 -4.874496 8 C s
43 -4.367389 2 C s 332 3.801875 15 H s
271 -3.580853 10 C s 131 -3.552044 5 C px
72 -3.071957 3 C s 180 -3.063218 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587034D+00
MO Center= 8.1D-01, 7.0D-02, -3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.522324 13 H s 144 1.401587 5 C dyz
302 1.209716 12 H s 38 1.180790 2 C pz
138 -1.162653 5 C dyz 258 0.967864 9 C dxz
57 -0.901788 2 C dyz 42 0.857823 2 C pz
252 -0.858429 9 C dxz 155 0.676964 6 C s
Vector 278 Occ=0.000000D+00 E= 3.607035D+00
MO Center= 7.7D-01, 4.3D-01, -2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.403559 6 C s 128 -7.622127 5 C py
97 -5.357243 4 O s 126 -4.631561 5 C s
170 4.345417 6 C dxy 184 -3.781068 7 C s
362 3.724049 18 H s 70 3.439792 3 C py
157 -3.094179 6 C py 271 -2.897408 10 C s
Vector 279 Occ=0.000000D+00 E= 3.614628D+00
MO Center= 9.3D-01, 8.1D-02, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.522921 7 C s 213 4.404105 8 C s
126 4.114495 5 C s 271 -4.059815 10 C s
39 3.683153 2 C s 128 -3.216646 5 C py
70 2.859579 3 C py 155 2.539525 6 C s
83 2.514624 3 C dxy 40 2.173023 2 C px
Vector 280 Occ=0.000000D+00 E= 3.618395D+00
MO Center= 5.2D-01, 2.3D-01, -3.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.616858 7 C s 302 1.539466 12 H s
213 -1.518424 8 C s 271 1.295055 10 C s
312 -1.297394 13 H s 126 -1.277691 5 C s
57 -1.268704 2 C dyz 38 1.258253 2 C pz
84 -1.176185 3 C dxz 128 1.144533 5 C py
Vector 281 Occ=0.000000D+00 E= 3.629892D+00
MO Center= -7.1D-01, -5.1D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.884071 2 C dxz 42 2.277023 2 C pz
302 2.017873 12 H s 312 -1.884828 13 H s
38 1.634162 2 C pz 86 1.613159 3 C dyz
49 -1.152910 2 C dxz 71 -0.831034 3 C pz
129 0.771500 5 C pz 303 0.774228 12 H s
Vector 282 Occ=0.000000D+00 E= 3.672240D+00
MO Center= -7.6D-01, -7.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.446580 10 C s 155 3.533505 6 C s
332 -3.288155 15 H s 242 -3.120835 9 C s
342 3.083975 16 H s 201 2.766973 7 C dyy
227 -2.660383 8 C dxx 14 2.566728 1 O s
246 -2.498628 9 C s 257 -2.477711 9 C dxy
Vector 283 Occ=0.000000D+00 E= 3.703851D+00
MO Center= 1.0D+00, 2.9D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.499249 8 C s 217 -5.765671 8 C s
242 -5.384819 9 C s 39 -5.109545 2 C s
184 -3.781823 7 C s 155 3.562415 6 C s
271 3.483485 10 C s 130 -3.421828 5 C s
126 -2.917204 5 C s 244 -2.826319 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713494D+00
MO Center= 8.9D-01, 2.7D-01, -4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.365932 5 C dxz 289 -1.712734 10 C dyz
202 -1.406405 7 C dyz 229 1.348007 8 C dxz
173 1.276442 6 C dyz 136 -1.242139 5 C dxz
171 -1.214041 6 C dxz 258 -1.117668 9 C dxz
274 -1.009666 10 C pz 260 0.967298 9 C dyz
Vector 285 Occ=0.000000D+00 E= 3.723808D+00
MO Center= 5.0D-01, -6.7D-02, -3.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.059678 3 C s 217 4.763639 8 C s
155 -3.837001 6 C s 246 3.532150 9 C s
127 2.960305 5 C px 199 -2.943030 7 C dxy
72 -2.407535 3 C s 184 2.403732 7 C s
188 -2.284562 7 C s 126 2.242118 5 C s
Vector 286 Occ=0.000000D+00 E= 3.745414D+00
MO Center= -4.4D-01, -3.8D-01, 9.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.044759 2 C s 68 6.526615 3 C s
155 -6.388616 6 C s 184 5.776086 7 C s
213 -5.730537 8 C s 242 5.593052 9 C s
127 5.411747 5 C px 271 -4.682025 10 C s
69 3.464650 3 C px 159 -3.222314 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750670D+00
MO Center= 1.1D+00, 3.2D-01, -6.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.964511 5 C dyz 155 1.515948 6 C s
213 1.378363 8 C s 126 -1.361805 5 C s
242 -1.366259 9 C s 184 -1.357514 7 C s
287 -1.354051 10 C dxz 231 -1.253415 8 C dyz
200 1.164348 7 C dxz 260 -1.116128 9 C dyz
Vector 288 Occ=0.000000D+00 E= 3.765668D+00
MO Center= 2.8D-01, 2.6D-02, 1.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.479576 5 C s 184 10.535419 7 C s
155 -10.433505 6 C s 213 -10.200906 8 C s
242 10.086843 9 C s 271 -8.933397 10 C s
257 -7.920640 9 C dxy 43 -6.788292 2 C s
170 5.621671 6 C dxy 186 -5.150929 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779560D+00
MO Center= 6.8D-01, -2.5D-02, -1.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.342938 6 C s 68 -6.099351 3 C s
188 -5.710846 7 C s 39 5.292562 2 C s
128 -5.310838 5 C py 246 5.121872 9 C s
219 5.035409 8 C py 184 -4.490973 7 C s
43 4.043418 2 C s 242 -4.029356 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818683D+00
MO Center= -2.7D+00, -1.1D+00, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.048457 11 H pz 57 0.993270 2 C dyz
217 0.757765 8 C s 42 -0.726846 2 C pz
46 -0.704635 2 C pz 300 -0.623515 11 H pz
184 -0.586863 7 C s 302 -0.542105 12 H s
242 -0.525827 9 C s 39 0.521857 2 C s
Vector 291 Occ=0.000000D+00 E= 3.844231D+00
MO Center= -7.6D-02, 6.2D-02, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.338219 8 C s 68 -5.790795 3 C s
184 -4.957655 7 C s 242 -4.338918 9 C s
213 3.963360 8 C s 159 -3.722219 6 C s
72 -3.657320 3 C s 155 3.595322 6 C s
275 -3.602631 10 C s 271 3.250548 10 C s
Vector 292 Occ=0.000000D+00 E= 3.865667D+00
MO Center= 2.8D-01, 1.0D-02, 2.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.133496 10 C s 126 -15.526135 5 C s
213 13.700037 8 C s 242 -13.665956 9 C s
184 -13.333543 7 C s 155 12.763091 6 C s
127 -9.506665 5 C px 273 7.771430 10 C py
257 6.832812 9 C dxy 214 -6.072072 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901819D+00
MO Center= -7.1D-01, -1.4D+00, 8.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.938256 10 C s 57 0.740932 2 C dyz
242 -0.689720 9 C s 213 0.635508 8 C s
367 -0.598634 18 H pz 297 0.559720 11 H pz
42 0.552799 2 C pz 184 -0.548673 7 C s
126 -0.539856 5 C s 38 -0.534576 2 C pz
Vector 294 Occ=0.000000D+00 E= 3.937647D+00
MO Center= 2.4D+00, 7.9D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.720522 16 H pz 350 -0.580043 16 H pz
337 0.566552 15 H pz 223 -0.543723 8 C dxz
357 0.492612 17 H pz 229 0.462722 8 C dxz
57 0.444839 2 C dyz 340 -0.427424 15 H pz
84 0.421530 3 C dxz 133 -0.390557 5 C pz
Vector 295 Occ=0.000000D+00 E= 3.950105D+00
MO Center= -3.9D-01, -1.1D+00, 7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.733835 2 C dyz 306 -0.597838 12 H py
316 0.590710 13 H py 126 0.564761 5 C s
84 0.561359 3 C dxz 271 -0.531241 10 C s
51 -0.485043 2 C dyz 38 -0.434648 2 C pz
39 0.427645 2 C s 319 -0.422970 13 H py
Vector 296 Occ=0.000000D+00 E= 3.967792D+00
MO Center= 9.8D-01, 4.3D-01, -5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.461759 5 C dxy 128 3.008657 5 C py
286 -3.019854 10 C dxy 272 -2.953566 10 C px
157 2.843180 6 C py 201 2.781842 7 C dyy
246 2.644037 9 C s 243 -2.565408 9 C px
242 2.519178 9 C s 172 -2.318650 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977582D+00
MO Center= 1.8D+00, 6.7D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.661861 15 H pz 340 -0.587350 15 H pz
196 -0.578712 7 C dyz 357 -0.577705 17 H pz
202 0.555712 7 C dyz 360 0.507769 17 H pz
144 0.451895 5 C dyz 271 -0.425335 10 C s
126 0.421115 5 C s 43 0.396318 2 C s
Vector 298 Occ=0.000000D+00 E= 3.983650D+00
MO Center= 1.1D-01, -2.7D-01, 3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.187352 10 C s 126 -8.280638 5 C s
39 -4.680576 2 C s 362 4.645142 18 H s
267 -4.431225 10 C s 288 -4.305766 10 C dyy
188 -4.283297 7 C s 130 4.119904 5 C s
83 -4.058880 3 C dxy 242 -3.749428 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991295D+00
MO Center= 2.0D+00, 8.0D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.686238 14 H pz 330 -0.649738 14 H pz
357 0.630728 17 H pz 347 -0.604670 16 H pz
229 -0.601513 8 C dxz 360 -0.604056 17 H pz
173 0.567282 6 C dyz 350 0.569847 16 H pz
171 -0.562971 6 C dxz 223 0.530571 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016653D+00
MO Center= 1.7D+00, 1.5D+00, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.706405 14 H pz 330 -0.658082 14 H pz
337 -0.646080 15 H pz 340 0.637319 15 H pz
202 -0.633844 7 C dyz 187 -0.539929 7 C pz
158 0.529151 6 C pz 347 0.516978 16 H pz
350 -0.510364 16 H pz 216 0.499876 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.042251D+00
MO Center= -1.2D+00, -4.8D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.761863 6 C s 126 -6.572814 5 C s
130 4.807125 5 C s 184 -4.768336 7 C s
68 4.729740 3 C s 246 -4.672223 9 C s
72 3.849470 3 C s 161 2.732030 6 C py
131 2.577300 5 C px 332 -2.530207 15 H s
Vector 302 Occ=0.000000D+00 E= 4.072643D+00
MO Center= 1.2D+00, 4.1D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.387252 2 C s 213 -3.591477 8 C s
342 -3.448870 16 H s 170 3.417857 6 C dxy
209 3.139094 8 C s 227 2.820731 8 C dxx
322 2.741807 14 H s 74 2.517476 3 C py
199 2.321450 7 C dxy 246 -2.270327 9 C s
Vector 303 Occ=0.000000D+00 E= 4.074917D+00
MO Center= -1.2D-01, -1.7D+00, 8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.038637 8 C s 289 -0.982735 10 C dyz
209 -0.873990 8 C s 342 0.875354 16 H s
367 0.829259 18 H pz 370 -0.829290 18 H pz
257 0.775931 9 C dxy 227 -0.760266 8 C dxx
170 -0.731861 6 C dxy 43 -0.683640 2 C s
Vector 304 Occ=0.000000D+00 E= 4.084728D+00
MO Center= 1.4D+00, 4.0D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.698228 9 C dxy 184 3.596201 7 C s
352 -3.384053 17 H s 332 3.035989 15 H s
201 -2.951450 7 C dyy 180 -2.599634 7 C s
141 2.573428 5 C dxy 271 -2.388963 10 C s
155 2.329411 6 C s 238 2.329278 9 C s
Vector 305 Occ=0.000000D+00 E= 4.114175D+00
MO Center= 6.9D-01, -1.4D-02, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.012698 5 C s 213 -11.571282 8 C s
155 -11.376866 6 C s 184 10.307139 7 C s
242 9.866555 9 C s 271 -7.331732 10 C s
227 5.467181 8 C dxx 342 -5.214031 16 H s
209 4.629592 8 C s 201 -4.072051 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.132716D+00
MO Center= 1.1D+00, 3.2D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.655147 10 C s 155 6.073437 6 C s
184 -4.952897 7 C s 362 -4.057784 18 H s
242 3.680632 9 C s 288 3.653212 10 C dyy
322 3.520633 14 H s 128 -2.919121 5 C py
126 2.569325 5 C s 267 2.567568 10 C s
Vector 307 Occ=0.000000D+00 E= 4.139926D+00
MO Center= 7.5D-01, 9.8D-02, -3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.682489 5 C dxx 126 -4.363596 5 C s
155 4.172310 6 C s 122 4.144671 5 C s
130 3.665969 5 C s 72 3.645009 3 C s
322 3.365022 14 H s 151 -3.206698 6 C s
172 -3.155043 6 C dyy 64 -3.115574 3 C s
Vector 308 Occ=0.000000D+00 E= 4.157370D+00
MO Center= 7.2D-01, 6.5D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.154632 9 C s 213 6.754444 8 C s
184 -5.752926 7 C s 271 5.209711 10 C s
126 -3.783882 5 C s 238 3.592878 9 C s
43 2.966035 2 C s 246 -2.953610 9 C s
155 2.881617 6 C s 352 -2.838420 17 H s
Vector 309 Occ=0.000000D+00 E= 4.205373D+00
MO Center= 1.3D+00, 6.4D-01, -8.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.489965 7 C s 242 8.928439 9 C s
271 -8.339186 10 C s 155 -6.804591 6 C s
217 6.814274 8 C s 213 -6.712487 8 C s
130 5.742281 5 C s 180 -4.439999 7 C s
131 3.835450 5 C px 267 3.656922 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216647D+00
MO Center= -2.4D+00, -8.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.895355 6 C s 68 1.859804 3 C s
271 1.866750 10 C s 69 -1.773284 3 C px
217 -1.752368 8 C s 140 1.669091 5 C dxx
188 -1.574057 7 C s 41 -1.539328 2 C py
72 1.529374 3 C s 275 1.474276 10 C s
Vector 311 Occ=0.000000D+00 E= 4.233703D+00
MO Center= 1.4D+00, 1.8D-01, -9.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.293471 8 C s 126 -4.285193 5 C s
217 -4.090583 8 C s 72 2.968224 3 C s
272 -2.601635 10 C px 97 2.549585 4 O s
184 -2.462963 7 C s 185 -2.416224 7 C px
198 2.115232 7 C dxx 130 2.031635 5 C s
Vector 312 Occ=0.000000D+00 E= 4.237831D+00
MO Center= -7.1D-03, -6.9D-02, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.684928 9 C s 213 -3.282979 8 C s
217 3.114779 8 C s 244 2.591083 9 C py
215 2.542704 8 C py 246 -2.366566 9 C s
257 -2.247216 9 C dxy 43 2.067140 2 C s
159 -2.063193 6 C s 275 -1.991448 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261532D+00
MO Center= -1.1D-01, -1.7D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.871064 9 C s 215 3.774682 8 C py
39 3.753763 2 C s 244 3.044386 9 C py
185 -2.784604 7 C px 155 -2.677347 6 C s
246 -2.255894 9 C s 273 -1.905934 10 C py
40 1.865350 2 C px 217 1.771474 8 C s
Vector 314 Occ=0.000000D+00 E= 4.290714D+00
MO Center= -4.8D-01, -1.2D+00, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.537558 8 C s 40 5.282869 2 C px
126 4.147890 5 C s 69 -4.012127 3 C px
10 3.744028 1 O s 242 3.567815 9 C s
215 2.739821 8 C py 97 -2.578068 4 O s
185 -2.582217 7 C px 213 -2.536462 8 C s
Vector 315 Occ=0.000000D+00 E= 4.358637D+00
MO Center= 9.8D-01, 4.3D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.240390 5 C s 209 4.135294 8 C s
242 4.033994 9 C s 238 -3.928967 9 C s
39 3.864419 2 C s 342 -3.702004 16 H s
230 3.644279 8 C dyy 130 -3.524032 5 C s
213 -3.494056 8 C s 180 -3.469204 7 C s
Vector 316 Occ=0.000000D+00 E= 4.397118D+00
MO Center= 1.2D-02, -8.6D-01, 6.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.724721 5 C py 43 7.107282 2 C s
272 -6.999670 10 C px 243 -4.852476 9 C px
185 4.802849 7 C px 215 -4.657402 8 C py
156 3.998791 6 C px 157 3.701332 6 C py
242 3.645250 9 C s 188 -3.540903 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413706D+00
MO Center= 4.8D-01, -3.6D-01, -6.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.942681 5 C py 272 -4.878122 10 C px
157 4.375642 6 C py 185 4.197945 7 C px
215 -3.920211 8 C py 156 3.875257 6 C px
141 3.479717 5 C dxy 243 -3.400229 9 C px
246 2.657584 9 C s 83 2.557697 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.474858D+00
MO Center= 1.5D+00, 3.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.146125 17 H s 362 -6.697654 18 H s
170 6.621910 6 C dxy 257 5.792733 9 C dxy
288 5.619362 10 C dyy 322 5.163147 14 H s
184 4.618277 7 C s 155 -4.559710 6 C s
332 -4.490813 15 H s 188 -3.649528 7 C s
Vector 319 Occ=0.000000D+00 E= 4.522141D+00
MO Center= 5.6D-01, 3.5D-01, -5.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.685803 5 C s 213 -5.272212 8 C s
180 -5.140693 7 C s 122 -4.820895 5 C s
230 4.671240 8 C dyy 151 4.585760 6 C s
209 4.560444 8 C s 238 -4.520536 9 C s
143 -4.485305 5 C dyy 322 -4.482746 14 H s
Vector 320 Occ=0.000000D+00 E= 4.592913D+00
MO Center= 6.0D-01, -4.0D-02, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.629375 10 C s 126 -7.095487 5 C s
155 6.953872 6 C s 143 5.724078 5 C dyy
342 5.751686 16 H s 242 -5.467616 9 C s
170 -5.400909 6 C dxy 68 -5.311061 3 C s
227 -4.814096 8 C dxx 130 4.627262 5 C s
Vector 321 Occ=0.000000D+00 E= 4.690749D+00
MO Center= 1.4D+00, 8.6D-01, -9.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.777291 7 C s 362 2.708883 18 H s
246 -2.040732 9 C s 271 -1.952121 10 C s
288 -1.893180 10 C dyy 332 -1.655312 15 H s
277 1.591768 10 C py 188 1.504916 7 C s
333 -1.476387 15 H s 155 1.441177 6 C s
Vector 322 Occ=0.000000D+00 E= 4.700600D+00
MO Center= 2.0D+00, 1.9D-02, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.352018 5 C s 131 3.437710 5 C px
242 2.511710 9 C s 217 2.456903 8 C s
213 2.367148 8 C s 72 2.341839 3 C s
246 -2.257962 9 C s 170 2.156164 6 C dxy
322 2.131176 14 H s 188 -2.106449 7 C s
Vector 323 Occ=0.000000D+00 E= 4.779485D+00
MO Center= -1.1D-01, -6.0D-01, 5.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.110316 2 C s 131 3.674406 5 C px
155 3.456265 6 C s 159 -3.013529 6 C s
74 2.930395 3 C py 271 2.664919 10 C s
73 2.644061 3 C px 246 -2.571178 9 C s
217 2.522637 8 C s 170 -2.414486 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959950D+00
MO Center= 1.9D-01, -6.1D-02, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.015777 5 C s 43 -3.764937 2 C s
188 -3.484684 7 C s 217 3.338099 8 C s
72 2.871414 3 C s 131 2.548644 5 C px
123 -2.328772 5 C px 126 2.129295 5 C s
73 -1.864733 3 C px 122 -1.842425 5 C s
Vector 325 Occ=0.000000D+00 E= 5.014400D+00
MO Center= -1.6D+00, -1.6D+00, 2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.278038 2 C pz 51 -1.113460 2 C dyz
49 0.848806 2 C dxz 307 0.689915 12 H pz
312 -0.683840 13 H s 302 0.670887 12 H s
313 0.638031 13 H s 317 0.635681 13 H pz
303 -0.614306 12 H s 96 0.473301 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042728D+00
MO Center= -2.4D+00, -1.2D-01, 2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.275370 4 O pz 92 -1.023313 4 O pz
9 0.907474 1 O pz 100 -0.864334 4 O pz
5 -0.734159 1 O pz 13 -0.649032 1 O pz
133 0.640908 5 C pz 75 -0.544793 3 C pz
104 0.502797 4 O pz 314 0.474587 13 H s
Vector 327 Occ=0.000000D+00 E= 5.090375D+00
MO Center= 1.9D+00, 8.3D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.920630 5 C py 286 -1.837761 10 C dxy
141 1.706384 5 C dxy 182 1.557599 7 C py
211 1.535812 8 C py 180 -1.463011 7 C s
228 -1.460904 8 C dxy 124 1.452940 5 C py
155 -1.388463 6 C s 153 1.319046 6 C py
Vector 328 Occ=0.000000D+00 E= 5.104622D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.079843 9 C py 259 -1.896586 9 C dyy
352 1.844120 17 H s 217 -1.797056 8 C s
209 1.698411 8 C s 257 1.705279 9 C dxy
275 1.705302 10 C s 246 1.687793 9 C s
362 -1.653519 18 H s 43 -1.642131 2 C s
Vector 329 Occ=0.000000D+00 E= 5.113987D+00
MO Center= -2.6D+00, -1.1D+00, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.665015 2 C pz 9 -1.257446 1 O pz
304 1.027514 12 H s 75 -0.991003 3 C pz
5 0.983982 1 O pz 314 -0.985840 13 H s
13 0.974844 1 O pz 96 0.828095 4 O pz
302 -0.680113 12 H s 312 0.651249 13 H s
Vector 330 Occ=0.000000D+00 E= 5.144385D+00
MO Center= 1.2D+00, 1.6D-02, -7.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.575800 2 C s 130 -2.911316 5 C s
74 2.677966 3 C py 332 2.593478 15 H s
201 -2.511538 7 C dyy 188 2.043488 7 C s
277 1.891541 10 C py 151 1.845783 6 C s
73 1.833828 3 C px 172 1.777040 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239177D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.058841 8 C dxx 257 4.757853 9 C dxy
201 -4.557021 7 C dyy 342 -4.209100 16 H s
170 -3.788043 6 C dxy 352 3.793264 17 H s
332 3.614219 15 H s 68 -3.497675 3 C s
288 3.385469 10 C dyy 180 -3.054271 7 C s
Vector 332 Occ=0.000000D+00 E= 5.291873D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.665505 7 C px 228 2.473999 8 C dxy
199 -2.458994 7 C dxy 124 2.400676 5 C py
211 -2.391963 8 C py 141 2.253663 5 C dxy
152 2.208163 6 C px 268 -2.140199 10 C px
188 -2.031740 7 C s 246 2.037569 9 C s
Vector 333 Occ=0.000000D+00 E= 5.400602D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.463963 5 C dxy 43 4.132302 2 C s
130 -3.356363 5 C s 74 2.540349 3 C py
69 -2.464641 3 C px 288 2.175925 10 C dyy
127 -2.157672 5 C px 267 2.128493 10 C s
83 2.113806 3 C dxy 73 2.026084 3 C px
Vector 334 Occ=0.000000D+00 E= 5.803956D+00
MO Center= -2.7D+00, -1.3D+00, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.405317 2 C s 70 2.951319 3 C py
43 2.642423 2 C s 127 2.141801 5 C px
82 2.084181 3 C dxx 271 -1.816186 10 C s
74 1.689547 3 C py 69 1.641848 3 C px
68 -1.426738 3 C s 36 1.315275 2 C px
Vector 335 Occ=0.000000D+00 E= 5.985597D+00
MO Center= -3.0D+00, -1.4D+00, 3.2D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.985368 8 C s 292 1.817754 11 H s
72 -1.611967 3 C s 8 -1.564611 1 O py
7 1.173574 1 O px 126 -1.167208 5 C s
127 1.121004 5 C px 39 1.105928 2 C s
160 -1.085057 6 C px 130 -1.054120 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277266D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.706946 3 C dxy 65 2.375713 3 C px
143 2.381406 5 C dyy 155 2.065920 6 C s
66 -1.725815 3 C py 95 -1.717500 4 O py
170 -1.663990 6 C dxy 94 1.647647 4 O px
217 1.636734 8 C s 257 1.585303 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806327D+00
MO Center= -2.1D+00, 7.2D-01, 2.7D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.391800 4 O dxz 109 1.356522 4 O dyz
113 -0.743847 4 O dxz 115 -0.726502 4 O dyz
84 0.453527 3 C dxz 86 0.452181 3 C dyz
57 0.434802 2 C dyz 142 0.346862 5 C dxz
22 0.145556 1 O dyz 289 -0.142179 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938684D+00
MO Center= -3.1D+00, -1.6D+00, 3.2D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.916202 1 O dyz 28 -1.182508 1 O dyz
57 0.555332 2 C dyz 55 -0.403278 2 C dxz
20 0.345799 1 O dxz 302 -0.316948 12 H s
312 0.313578 13 H s 217 -0.288715 8 C s
83 0.281425 3 C dxy 13 -0.263633 1 O pz
Vector 339 Occ=0.000000D+00 E= 6.941996D+00
MO Center= -2.2D+00, 4.5D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.622507 3 C dxy 39 1.571706 2 C s
217 -1.152806 8 C s 106 1.045902 4 O dxy
110 -0.879833 4 O dzz 141 0.812721 5 C dxy
112 -0.743491 4 O dxy 127 0.713870 5 C px
35 -0.699266 2 C s 69 0.695004 3 C px
Vector 340 Occ=0.000000D+00 E= 6.989230D+00
MO Center= -2.6D+00, -3.9D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.302041 1 O dxz 109 -1.045966 4 O dyz
107 1.005040 4 O dxz 26 -0.848359 1 O dxz
115 0.735927 4 O dyz 113 -0.702218 4 O dxz
42 0.494680 2 C pz 57 -0.455339 2 C dyz
84 -0.390885 3 C dxz 86 0.390300 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.092807D+00
MO Center= -2.6D+00, -5.6D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.460155 1 O dxz 26 -1.085730 1 O dxz
109 0.982088 4 O dyz 107 -0.947542 4 O dxz
55 -0.853819 2 C dxz 115 -0.761935 4 O dyz
113 0.734709 4 O dxz 84 0.616226 3 C dxz
86 -0.616388 3 C dyz 100 0.435069 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.204801D+00
MO Center= -2.9D+00, -1.2D+00, 3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.752008 1 O s 43 -2.606212 2 C s
130 1.739633 5 C s 19 -1.400857 1 O dxy
217 1.327804 8 C s 12 1.291273 1 O py
74 -1.263184 3 C py 292 -1.209560 11 H s
40 1.164534 2 C px 25 1.125770 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287070D+00
MO Center= -2.9D+00, -1.1D+00, 3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.181256 1 O s 97 2.811501 4 O s
39 -2.411732 2 C s 130 2.379515 5 C s
70 -2.357323 3 C py 271 2.207654 10 C s
188 -1.959437 7 C s 128 1.945876 5 C py
68 1.808399 3 C s 72 1.623494 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329018D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.972336 4 O s 271 2.908541 10 C s
10 -2.645458 1 O s 85 -2.615040 3 C dyy
70 -2.152037 3 C py 98 2.109212 4 O px
35 1.918692 2 C s 39 -1.871424 2 C s
128 1.870086 5 C py 126 -1.692472 5 C s
Vector 345 Occ=0.000000D+00 E= 7.359971D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.158477 4 O s 82 -2.701980 3 C dxx
141 2.344397 5 C dxy 126 -2.204090 5 C s
43 -2.129253 2 C s 99 -2.103353 4 O py
74 -1.597072 3 C py 130 1.593799 5 C s
170 1.576047 6 C dxy 83 1.513567 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498461D+00
MO Center= -3.1D+00, -1.5D+00, 3.2D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.338620 2 C s 246 -2.572307 9 C s
74 2.514859 3 C py 72 2.449877 3 C s
217 -2.411951 8 C s 73 2.252640 3 C px
97 -2.175445 4 O s 276 2.111834 10 C px
292 1.831789 11 H s 131 1.673138 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557647D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.373601 8 C s 180 3.052084 7 C s
238 3.055381 9 C s 151 2.988859 6 C s
267 2.897356 10 C s 122 2.349443 5 C s
213 2.284723 8 C s 126 2.039187 5 C s
130 -2.017467 5 C s 242 1.856762 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689296D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.633725 6 C s 238 -3.645894 9 C s
180 3.422234 7 C s 267 -3.345849 10 C s
242 -2.769522 9 C s 184 2.661829 7 C s
155 2.454178 6 C s 271 -2.354894 10 C s
168 -1.660321 6 C dzz 166 -1.649924 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701482D+00
MO Center= 1.3D+00, 4.4D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.520061 5 C s 209 -3.693993 8 C s
126 3.310029 5 C s 213 -3.104899 8 C s
267 2.513085 10 C s 217 -2.134458 8 C s
139 -2.051969 5 C dzz 134 -2.020443 5 C dxx
137 -2.008231 5 C dyy 151 1.971520 6 C s
Vector 350 Occ=0.000000D+00 E= 8.828294D+00
MO Center= -1.6D+00, -1.5D+00, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.057095 2 C s 35 5.410479 2 C s
43 4.401736 2 C s 217 4.047399 8 C s
47 -3.111727 2 C dxx 52 -3.124332 2 C dzz
50 -3.095961 2 C dyy 53 -3.079486 2 C dxx
58 -3.059756 2 C dzz 159 -2.976402 6 C s
Vector 351 Occ=0.000000D+00 E= 8.845769D+00
MO Center= -1.0D+00, -1.0D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.157231 3 C s 64 5.955621 3 C s
79 -2.940701 3 C dyy 76 -2.914129 3 C dxx
81 -2.916095 3 C dzz 85 -2.513381 3 C dyy
87 -2.413579 3 C dzz 82 -2.385237 3 C dxx
72 -2.019937 3 C s 246 1.673731 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939557D+00
MO Center= 1.6D+00, 4.3D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.354296 9 C s 155 5.598225 6 C s
246 -5.276186 9 C s 271 -3.919304 10 C s
184 -3.240477 7 C s 238 3.191616 9 C s
217 3.088787 8 C s 151 2.995810 6 C s
275 -2.874770 10 C s 213 -2.821566 8 C s
Vector 353 Occ=0.000000D+00 E= 8.945997D+00
MO Center= 1.4D+00, 5.5D-01, -9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.797922 8 C s 130 6.989277 5 C s
188 -6.228272 7 C s 213 -5.584041 8 C s
126 -5.380629 5 C s 184 5.260122 7 C s
159 -4.392498 6 C s 271 4.287038 10 C s
68 4.113697 3 C s 275 -3.684227 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054628D+00
MO Center= 1.3D+00, 5.0D-01, -8.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.219302 5 C s 155 -6.899914 6 C s
271 -6.516192 10 C s 184 6.255320 7 C s
242 6.030866 9 C s 213 -5.618375 8 C s
68 -2.498949 3 C s 217 2.463692 8 C s
151 -2.409645 6 C s 122 2.306987 5 C s
Vector 355 Occ=0.000000D+00 E= 1.779454D+01
MO Center= -3.0D+00, -1.3D+00, 3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.015695 1 O s 10 6.005458 1 O s
43 3.889352 2 C s 14 -3.189785 1 O s
97 -3.184956 4 O s 18 -3.036151 1 O dxx
21 -3.026688 1 O dyy 23 -3.037781 1 O dzz
93 -3.024625 4 O s 130 -2.703884 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784041D+01
MO Center= -2.3D+00, 3.5D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.081309 4 O s 93 6.866331 4 O s
43 3.796651 2 C s 6 3.175792 1 O s
105 -3.041955 4 O dxx 108 -3.039986 4 O dyy
110 -3.032419 4 O dzz 116 -2.643155 4 O dzz
111 -2.584604 4 O dxx 114 -2.580472 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455749D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.854458 9 C s 180 2.789766 7 C s
209 2.762805 8 C s 184 2.742451 7 C s
238 2.749712 9 C s 151 2.666271 6 C s
39 2.517628 2 C s 267 2.359372 10 C s
72 -2.278246 3 C s 155 2.217810 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561305D+01
MO Center= 1.3D-01, -2.9D-01, 3.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.755973 8 C s 39 6.425324 2 C s
213 -5.398205 8 C s 68 4.900738 3 C s
159 -4.319812 6 C s 43 4.191593 2 C s
35 3.523020 2 C s 209 -3.440624 8 C s
131 3.320143 5 C px 64 3.053787 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573240D+01
MO Center= -9.3D-02, -2.7D-01, 5.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.088352 2 C s 68 -4.465770 3 C s
155 -4.186901 6 C s 267 2.854002 10 C s
43 2.742495 2 C s 31 -2.712493 2 C s
35 2.699226 2 C s 151 -2.496413 6 C s
53 -2.156263 2 C dxx 58 -2.108668 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581309D+01
MO Center= 2.1D+00, 4.6D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.999985 9 C s 184 -5.916821 7 C s
246 -4.168083 9 C s 238 3.927905 9 C s
155 3.631751 6 C s 180 -3.423634 7 C s
234 -3.336458 9 C s 176 2.841816 7 C s
256 -2.724429 9 C dxx 188 2.544261 7 C s
Vector 361 Occ=0.000000D+00 E= 3.593735D+01
MO Center= 7.2D-01, -1.2D-01, -2.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.469296 8 C s 188 6.085605 7 C s
43 5.949614 2 C s 271 -5.893509 10 C s
130 -5.765885 5 C s 39 5.173078 2 C s
184 -4.327796 7 C s 213 3.913808 8 C s
267 -3.306105 10 C s 74 2.964711 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601973D+01
MO Center= 2.4D-01, 4.8D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.557332 8 C s 130 6.471716 5 C s
246 -4.734740 9 C s 213 -4.685413 8 C s
126 -4.431147 5 C s 159 -4.043084 6 C s
275 -4.035804 10 C s 64 -3.832509 3 C s
72 3.659972 3 C s 242 3.628747 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621662D+01
MO Center= 4.0D-01, 2.1D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.926583 5 C s 217 -5.089238 8 C s
68 -4.370438 3 C s 122 4.084111 5 C s
118 -3.037707 5 C s 143 -2.733550 5 C dyy
267 2.723405 10 C s 151 2.640791 6 C s
130 -2.609711 5 C s 85 2.116592 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664235D+01
MO Center= 1.1D+00, 3.7D-01, -6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.286228 5 C s 155 -5.097024 6 C s
271 -4.713366 10 C s 68 -4.059698 3 C s
184 3.828087 7 C s 242 3.745152 9 C s
267 -3.634149 10 C s 180 3.459804 7 C s
151 -3.226363 6 C s 238 3.230196 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747385D+01
MO Center= -3.0D+00, -1.4D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.148363 1 O s 6 4.972031 1 O s
43 4.503344 2 C s 2 -4.089798 1 O s
14 -3.602429 1 O s 130 -3.112128 5 C s
97 -2.803482 4 O s 1 2.546620 1 O s
24 -2.394630 1 O dxx 27 -2.359526 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760464D+01
MO Center= -2.2D+00, 4.5D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.420036 4 O s 93 4.812849 4 O s
89 -4.101552 4 O s 43 4.029206 2 C s
88 2.548935 4 O s 116 -2.501520 4 O dzz
111 -2.462212 4 O dxx 114 -2.447447 4 O dyy
105 -2.240834 4 O dxx 108 -2.242117 4 O dyy
center of mass
--------------
x = -0.08167214 y = 0.00027654 z = 0.09118001
moments of inertia (a.u.)
------------------
747.557496250007 -582.867196877596 198.359919041083
-582.867196877596 2050.214627975619 53.561107880353
198.359919041083 53.561107880353 2747.467710333152
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.644573 1.764878 1.764878 -1.885183
1 0 1 0 0.035281 0.838667 0.838667 -1.642053
1 0 0 1 -0.153567 -3.150256 -3.150256 6.146946
2 2 0 0 -46.754642 -571.402429 -571.402429 1096.050216
2 1 1 0 -1.861857 -157.945120 -157.945120 314.028383
2 1 0 1 0.177250 53.796568 53.796568 -107.415885
2 0 2 0 -42.192456 -227.609820 -227.609820 413.027184
2 0 1 1 0.102620 14.599260 14.599260 -29.095899
2 0 0 2 -45.387082 -31.024207 -31.024207 16.661331
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.911431 -3.149589 0.613974 -0.000312 0.000602 0.000131
2 C -3.274854 -2.998876 0.405572 -0.000431 -0.000580 -0.000181
3 C -2.395028 -0.255319 0.347927 0.000467 0.000313 0.001434
4 O -3.990049 1.398194 0.506766 0.000306 0.000227 -0.000528
5 C 0.334613 0.340616 0.063252 -0.000360 -0.000033 -0.000803
6 C 1.077496 2.877277 -0.008723 0.000061 -0.000113 -0.000079
7 C 3.606232 3.508393 -0.269846 -0.000493 0.000406 0.000135
8 C 5.424117 1.612168 -0.463082 0.000512 0.000050 0.000031
9 C 4.703376 -0.915720 -0.395084 -0.000199 -0.000463 -0.000145
10 C 2.170153 -1.550530 -0.130178 -0.000345 0.000212 0.000319
11 H -6.506643 -1.417663 0.684965 0.000211 -0.000460 -0.000019
12 H -2.628461 -3.940166 -1.322800 0.000699 0.000093 -0.000036
13 H -2.374028 -3.968726 1.998563 -0.000185 -0.000238 -0.000085
14 H -0.360511 4.319131 0.143677 -0.000192 0.000124 0.000022
15 H 4.171108 5.471160 -0.325725 0.000210 -0.000068 -0.000061
16 H 7.396830 2.105543 -0.667796 -0.000003 0.000036 0.000006
17 H 6.113352 -2.386307 -0.546757 0.000095 0.000087 -0.000024
18 H 1.638373 -3.521915 -0.082126 -0.000041 -0.000196 -0.000115
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 68.62 |
----------------------------------------
| WALL | 0.04 | 69.08 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -460.26451512 -6.1D-05 0.00066 0.00016 0.01156 0.07167 5397.8
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 1.40184 0.00010
2 Stretch 1 11 0.96984 -0.00051
3 Stretch 2 3 1.52496 0.00057
4 Stretch 2 12 1.09619 0.00021
5 Stretch 2 13 1.09601 -0.00003
6 Stretch 3 4 1.21865 -0.00009
7 Stretch 3 5 1.48614 -0.00066
8 Stretch 5 6 1.39924 0.00013
9 Stretch 5 10 1.39838 -0.00013
10 Stretch 6 7 1.38610 0.00003
11 Stretch 6 14 1.08061 0.00023
12 Stretch 7 8 1.39383 0.00032
13 Stretch 7 15 1.08121 -0.00000
14 Stretch 8 9 1.39148 0.00032
15 Stretch 8 16 1.08151 0.00001
16 Stretch 9 10 1.38907 0.00010
17 Stretch 9 17 1.08108 0.00000
18 Stretch 10 18 1.08080 0.00020
19 Bend 1 2 3 111.07587 -0.00012
20 Bend 1 2 12 110.50891 0.00029
21 Bend 1 2 13 110.22666 -0.00006
22 Bend 2 1 11 105.81419 -0.00005
23 Bend 2 3 4 118.08206 0.00026
24 Bend 2 3 5 120.05262 -0.00002
25 Bend 3 2 12 108.70220 -0.00025
26 Bend 3 2 13 109.17182 0.00023
27 Bend 3 5 6 118.64612 -0.00007
28 Bend 3 5 10 122.05212 -0.00015
29 Bend 4 3 5 121.85808 -0.00024
30 Bend 5 6 7 120.33733 0.00000
31 Bend 5 6 14 118.52163 -0.00003
32 Bend 5 10 9 120.30833 0.00002
33 Bend 5 10 18 120.54317 0.00001
34 Bend 6 5 10 119.30171 0.00022
35 Bend 6 7 8 120.01002 -0.00009
36 Bend 6 7 15 120.07196 0.00016
37 Bend 7 6 14 121.14103 0.00003
38 Bend 7 8 9 120.06766 -0.00010
39 Bend 7 8 16 119.98275 0.00003
40 Bend 8 7 15 119.91799 -0.00007
41 Bend 8 9 10 119.97481 -0.00004
42 Bend 8 9 17 120.06104 -0.00005
43 Bend 9 8 16 119.94957 0.00007
44 Bend 9 10 18 119.14818 -0.00002
45 Bend 10 9 17 119.96413 0.00009
46 Bend 12 2 13 107.05152 -0.00009
47 Torsion 1 2 3 4 0.70439 -0.00010
48 Torsion 1 2 3 5 -178.33483 0.00018
49 Torsion 2 3 5 6 179.35572 -0.00012
50 Torsion 2 3 5 10 -0.72844 -0.00013
51 Torsion 3 2 1 11 -0.52285 -0.00012
52 Torsion 3 5 6 7 179.93908 -0.00002
53 Torsion 3 5 6 14 -0.05197 -0.00000
54 Torsion 3 5 10 9 179.98021 -0.00001
55 Torsion 3 5 10 18 0.18747 0.00004
56 Torsion 4 3 2 12 122.49812 0.00001
57 Torsion 4 3 2 13 -121.04937 -0.00010
58 Torsion 4 3 5 6 0.35373 0.00017
59 Torsion 4 3 5 10 -179.73043 0.00016
60 Torsion 5 3 2 12 -56.54110 0.00030
61 Torsion 5 3 2 13 59.91140 0.00018
62 Torsion 5 6 7 8 0.01957 0.00002
63 Torsion 5 6 7 15 179.96072 0.00000
64 Torsion 5 10 9 8 0.14741 0.00004
65 Torsion 5 10 9 17 -179.90093 0.00002
66 Torsion 6 5 10 9 -0.10448 -0.00001
67 Torsion 6 5 10 18 -179.89722 0.00003
68 Torsion 6 7 8 9 0.02292 0.00000
69 Torsion 6 7 8 16 179.96749 -0.00001
70 Torsion 7 6 5 10 0.02088 -0.00001
71 Torsion 7 8 9 10 -0.10629 -0.00003
72 Torsion 7 8 9 17 179.94210 -0.00002
73 Torsion 8 7 6 14 -179.98961 0.00001
74 Torsion 8 9 10 18 179.94302 -0.00001
75 Torsion 9 8 7 15 -179.91832 0.00002
76 Torsion 10 5 6 14 -179.97018 -0.00000
77 Torsion 10 9 8 16 179.94912 -0.00001
78 Torsion 11 1 2 12 -121.25658 0.00007
79 Torsion 11 1 2 13 120.61327 0.00004
80 Torsion 14 6 7 15 -0.04846 -0.00001
81 Torsion 15 7 8 16 0.02625 0.00000
82 Torsion 16 8 9 17 -0.00249 0.00000
83 Torsion 17 9 10 18 -0.10532 -0.00003
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57073E-07
Largest S eigenvalue : 5.71422E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.57D-07 1.97D-06 2.80D-06 5.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 5402.1
Time prior to 1st pass: 5402.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2644643732 -9.45D+02 1.46D-04 3.80D-04 5435.6
d= 0,ls=0.0,diis 2 -460.2645327687 -6.84D-05 1.44D-05 1.38D-05 5468.9
d= 0,ls=0.0,diis 3 -460.2645298852 2.88D-06 8.80D-06 4.91D-05 5502.3
d= 0,ls=0.0,diis 4 -460.2645343193 -4.43D-06 1.80D-06 7.29D-07 5535.9
d= 0,ls=0.0,diis 5 -460.2645343669 -4.76D-08 7.70D-07 2.52D-07 5569.5
Total DFT energy = -460.264534366867
One electron energy = -1584.175136548612
Coulomb energy = 703.173301255140
Exchange-Corr. energy = -63.642480569576
Nuclear repulsion energy = 484.379781496181
Numeric. integr. density = 71.999939164121
Total iterative time = 167.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913971D+01
MO Center= -2.1D+00, 7.4D-01, 2.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043976 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912886D+01
MO Center= -3.1D+00, -1.7D+00, 3.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463294 1 O s
10 0.035668 1 O s 43 0.030665 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028200D+01
MO Center= -1.3D+00, -1.4D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452934 3 C s
68 0.060637 3 C s 64 0.034394 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023709D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452905 2 C s
39 0.078209 2 C s 43 0.053100 2 C s
35 0.030124 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020895D+01
MO Center= 2.1D-01, 1.5D-01, 2.8D-02, r^2= 9.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555044 5 C s 118 0.444412 5 C s
262 0.104974 10 C s 263 0.084092 10 C s
126 0.051313 5 C s 130 -0.041841 5 C s
122 0.036199 5 C s 217 -0.036006 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020742D+01
MO Center= 1.1D+00, -7.8D-01, -6.5D-02, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.554653 10 C s 263 0.444230 10 C s
117 -0.105014 5 C s 118 -0.084078 5 C s
267 0.039927 10 C s 271 0.039516 10 C s
217 0.030245 8 C s 188 -0.028623 7 C s
233 0.027530 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020463D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561960 8 C s 205 0.450250 8 C s
213 0.052707 8 C s 217 -0.050393 8 C s
233 0.050363 9 C s 234 0.040451 9 C s
209 0.037433 8 C s 130 -0.036425 5 C s
175 0.032156 7 C s 176 0.025862 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020136D+01
MO Center= 2.5D+00, -4.7D-01, -2.1D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561995 9 C s 234 0.450242 9 C s
242 0.051020 9 C s 204 -0.049942 8 C s
205 -0.039929 8 C s 238 0.037067 9 C s
217 0.034417 8 C s 262 -0.027592 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020059D+01
MO Center= 6.8D-01, 1.5D+00, -1.8D-02, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540281 6 C s 147 0.432805 6 C s
175 0.163609 7 C s 176 0.131187 7 C s
155 0.041083 6 C s 151 0.038581 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019951D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.539859 7 C s 176 0.432483 7 C s
146 -0.164286 6 C s 147 -0.131480 6 C s
184 0.050263 7 C s 180 0.036075 7 C s
217 0.036248 8 C s 188 -0.033465 7 C s
204 -0.031071 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075179D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.429977 4 O s 97 0.307803 4 O s
64 0.205560 3 C s 6 0.181531 1 O s
89 -0.148398 4 O s 10 0.110211 1 O s
35 0.098492 2 C s 88 -0.096343 4 O s
68 0.094201 3 C s 60 -0.091126 3 C s
Vector 12 Occ=2.000000D+00 E=-1.023869D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475119 1 O s 10 0.314600 1 O s
93 -0.205750 4 O s 2 -0.160219 1 O s
97 -0.150593 4 O s 35 0.128048 2 C s
1 -0.103869 1 O s 291 0.080618 11 H s
89 0.070367 4 O s 36 -0.067850 2 C px
Vector 13 Occ=2.000000D+00 E=-8.863640D-01
MO Center= 1.4D+00, 4.4D-01, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.221134 5 C s 267 0.220536 10 C s
151 0.205635 6 C s 209 0.200202 8 C s
238 0.198079 9 C s 180 0.191919 7 C s
126 0.085173 5 C s 118 -0.083981 5 C s
263 -0.080139 10 C s 147 -0.074935 6 C s
Vector 14 Occ=2.000000D+00 E=-7.937697D-01
MO Center= 8.9D-01, 2.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260397 5 C s 209 -0.250978 8 C s
180 -0.186207 7 C s 64 0.164524 3 C s
267 0.134822 10 C s 238 -0.124808 9 C s
35 0.114326 2 C s 93 -0.113036 4 O s
97 -0.106386 4 O s 118 -0.097601 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749633D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278867 6 C s 238 -0.271716 9 C s
267 -0.224635 10 C s 180 0.218891 7 C s
242 -0.103737 9 C s 147 -0.103054 6 C s
234 0.101203 9 C s 155 0.096184 6 C s
263 0.082981 10 C s 176 -0.081495 7 C s
Vector 16 Occ=2.000000D+00 E=-7.287045D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342490 2 C s 64 0.178497 3 C s
6 -0.155951 1 O s 209 0.152261 8 C s
31 -0.119555 2 C s 267 -0.117756 10 C s
130 0.109746 5 C s 10 -0.107168 1 O s
66 -0.101239 3 C py 39 0.095890 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490644D-01
MO Center= 7.5D-01, 1.6D-01, -2.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226667 8 C s 122 0.183858 5 C s
267 -0.172663 10 C s 35 -0.152121 2 C s
64 0.149684 3 C s 180 -0.138761 7 C s
43 0.115191 2 C s 65 0.103419 3 C px
130 -0.103604 5 C s 151 -0.092594 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304798D-01
MO Center= 1.3D+00, 3.8D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225775 9 C s 151 0.220688 6 C s
180 -0.181667 7 C s 267 -0.179498 10 C s
124 0.133399 5 C py 211 -0.127057 8 C py
120 0.094461 5 C py 35 0.093273 2 C s
207 -0.091071 8 C py 268 0.091085 10 C px
Vector 19 Occ=2.000000D+00 E=-5.786576D-01
MO Center= -4.6D-02, -1.5D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234115 3 C s 217 0.138934 8 C s
93 -0.138151 4 O s 123 -0.125457 5 C px
97 -0.123697 4 O s 122 -0.107899 5 C s
37 0.106628 2 C py 238 0.104090 9 C s
153 0.102649 6 C py 7 -0.100638 1 O px
Vector 20 Occ=2.000000D+00 E=-5.499524D-01
MO Center= -1.9D-01, -1.6D-01, 6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214710 2 C s 37 -0.135566 2 C py
74 0.134066 3 C py 8 -0.122173 1 O py
73 0.112468 3 C px 66 0.109658 3 C py
130 -0.104585 5 C s 65 0.098818 3 C px
269 -0.098132 10 C py 362 0.096305 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144550D-01
MO Center= -3.8D-02, 1.5D-01, 4.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142976 4 O px 97 -0.139122 4 O s
64 0.135574 3 C s 210 -0.128033 8 C px
151 -0.120262 6 C s 180 0.114427 7 C s
93 -0.111079 4 O s 8 -0.108000 1 O py
66 0.108377 3 C py 98 0.107917 4 O px
Vector 22 Occ=2.000000D+00 E=-4.852591D-01
MO Center= -1.5D+00, -1.0D+00, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.229607 2 C pz 34 0.161639 2 C pz
302 -0.159315 12 H s 67 0.140770 3 C pz
42 0.125267 2 C pz 312 0.124930 13 H s
9 0.118071 1 O pz 301 -0.113376 12 H s
96 0.105953 4 O pz 13 0.097045 1 O pz
Vector 23 Occ=2.000000D+00 E=-4.849837D-01
MO Center= -3.0D-01, -4.0D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.206070 2 C s 97 0.153189 4 O s
130 -0.152939 5 C s 95 0.144783 4 O py
65 0.141918 3 C px 93 0.132853 4 O s
74 0.116355 3 C py 91 0.102740 4 O py
99 0.100846 4 O py 72 -0.100190 3 C s
Vector 24 Occ=2.000000D+00 E=-4.754276D-01
MO Center= 2.6D-01, -1.8D-01, 1.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163660 5 C s 7 0.146195 1 O px
72 0.144250 3 C s 268 -0.136160 10 C px
36 -0.128361 2 C px 124 -0.127104 5 C py
182 0.114427 7 C py 43 -0.112842 2 C s
239 0.113300 9 C px 11 0.106682 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651563D-01
MO Center= 1.1D+00, 4.5D-01, -6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157596 9 C py 153 0.145813 6 C py
122 -0.141201 5 C s 181 -0.111112 7 C px
236 0.111252 9 C py 211 -0.109933 8 C py
94 0.104317 4 O px 209 0.104389 8 C s
149 0.101975 6 C py 182 -0.099199 7 C py
Vector 26 Occ=2.000000D+00 E=-4.489585D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156725 9 C px 152 0.151235 6 C px
322 -0.132861 14 H s 352 0.129590 17 H s
269 -0.128021 10 C py 182 -0.127155 7 C py
153 -0.124192 6 C py 240 -0.110790 9 C py
235 0.109789 9 C px 148 0.105594 6 C px
Vector 27 Occ=2.000000D+00 E=-4.327171D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172845 1 O px 94 -0.165086 4 O px
95 0.144616 4 O py 97 0.144114 4 O s
130 0.137250 5 C s 11 0.133334 1 O px
36 -0.129843 2 C px 66 -0.124034 3 C py
37 0.118720 2 C py 3 0.117649 1 O px
Vector 28 Occ=2.000000D+00 E=-4.106805D-01
MO Center= -3.5D-01, -7.4D-03, 8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.181476 4 O pz 100 0.154388 4 O pz
125 0.153768 5 C pz 67 0.139801 3 C pz
92 0.123724 4 O pz 38 -0.119192 2 C pz
154 0.114481 6 C pz 270 0.111449 10 C pz
9 -0.100432 1 O pz 121 0.097848 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.878234D-01
MO Center= 1.4D+00, 4.0D-01, -9.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158081 8 C px 152 0.138679 6 C px
181 -0.136216 7 C px 342 0.135823 16 H s
239 -0.134166 9 C px 268 0.133282 10 C px
341 0.117316 16 H s 206 0.110966 8 C px
214 0.100817 8 C px 240 -0.100682 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806289D-01
MO Center= 6.1D-02, 3.9D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247846 4 O pz 100 0.211466 4 O pz
92 0.168869 4 O pz 67 0.139007 3 C pz
212 -0.137005 8 C pz 241 -0.133639 9 C pz
183 -0.123376 7 C pz 270 -0.108446 10 C pz
63 0.094419 3 C pz 154 -0.092839 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717713D-01
MO Center= 8.7D-01, 3.7D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136908 8 C py 124 0.126808 5 C py
322 -0.124867 14 H s 182 0.120446 7 C py
153 -0.118332 6 C py 240 0.115096 9 C py
8 0.111530 1 O py 269 -0.110295 10 C py
43 -0.109691 2 C s 352 -0.107750 17 H s
Vector 32 Occ=2.000000D+00 E=-3.565499D-01
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268593 1 O py 12 0.214991 1 O py
4 0.187584 1 O py 10 -0.182926 1 O s
6 -0.136486 1 O s 94 0.134255 4 O px
7 0.132082 1 O px 66 0.132509 3 C py
11 0.120394 1 O px 98 0.117128 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925122D-01
MO Center= -1.1D+00, -6.8D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.297889 1 O pz 13 0.275525 1 O pz
5 0.204983 1 O pz 212 0.128589 8 C pz
125 -0.123594 5 C pz 183 0.123845 7 C pz
303 0.113575 12 H s 96 0.110996 4 O pz
313 -0.110496 13 H s 270 -0.109130 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.846425D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265750 4 O py 99 0.258894 4 O py
94 0.250369 4 O px 98 0.243937 4 O px
91 0.186201 4 O py 90 0.173918 4 O px
37 0.160578 2 C py 130 -0.144704 5 C s
123 0.132958 5 C px 217 -0.123523 8 C s
Vector 35 Occ=2.000000D+00 E=-2.811125D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219652 6 C pz 241 -0.218893 9 C pz
245 -0.181882 9 C pz 158 0.178673 6 C pz
183 0.166502 7 C pz 270 -0.165194 10 C pz
150 0.144325 6 C pz 237 -0.144106 9 C pz
187 0.138393 7 C pz 274 -0.137208 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774477D-01
MO Center= -3.2D-01, -3.8D-01, 7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.255050 1 O pz 13 0.238793 1 O pz
125 0.184178 5 C pz 5 0.175703 1 O pz
212 -0.173689 8 C pz 129 0.147354 5 C pz
216 -0.144544 8 C pz 121 0.119125 5 C pz
208 -0.114164 8 C pz 270 0.112364 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.275347D-02
MO Center= 9.7D-02, 2.7D-01, 4.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.303986 5 C pz 71 0.298381 3 C pz
67 0.236047 3 C pz 216 0.235001 8 C pz
100 -0.224320 4 O pz 162 -0.213848 6 C pz
96 -0.202102 4 O pz 220 0.190580 8 C pz
278 -0.186873 10 C pz 212 0.178786 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.664919D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.477811 10 C pz 249 0.452201 9 C pz
191 -0.395957 7 C pz 162 0.359023 6 C pz
274 -0.314856 10 C pz 245 0.311325 9 C pz
158 0.302474 6 C pz 187 -0.303774 7 C pz
154 0.206772 6 C pz 183 -0.206807 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.633107D-02
MO Center= 2.3D+00, -6.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.960029 2 C s 131 4.533787 5 C px
217 3.921797 8 C s 130 3.061067 5 C s
159 -2.323933 6 C s 246 -2.158744 9 C s
354 -1.978600 17 H s 72 1.960123 3 C s
74 1.447765 3 C py 247 1.354255 9 C px
Vector 40 Occ=0.000000D+00 E=-6.952308D-04
MO Center= 1.7D+00, 1.5D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.129747 2 C s 188 -2.362727 7 C s
344 2.295113 16 H s 334 1.942780 15 H s
218 -1.893070 8 C px 364 -1.732043 18 H s
277 -1.651498 10 C py 159 -1.428431 6 C s
131 1.254656 5 C px 247 1.233446 9 C px
Vector 41 Occ=0.000000D+00 E= 5.770289D-03
MO Center= 8.7D-01, 6.3D-01, -4.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.223352 9 C s 217 3.060885 8 C s
334 -2.463837 15 H s 354 2.344597 17 H s
324 -2.271766 14 H s 130 2.203302 5 C s
275 -2.097194 10 C s 190 1.995925 7 C py
160 -1.850731 6 C px 219 -1.829966 8 C py
Vector 42 Occ=0.000000D+00 E= 1.149868D-02
MO Center= 4.7D-01, 8.8D-02, 7.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.029774 13 H s 304 0.999375 12 H s
220 -0.758417 8 C pz 191 0.563028 7 C pz
46 0.485845 2 C pz 249 0.455721 9 C pz
71 0.401299 3 C pz 216 -0.312183 8 C pz
129 -0.282100 5 C pz 133 -0.269619 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.072101D-02
MO Center= -1.0D-01, -6.5D-02, 3.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.960651 18 H s 130 -3.479437 5 C s
277 3.217052 10 C py 334 3.028740 15 H s
344 -3.020025 16 H s 72 -2.867941 3 C s
246 2.784898 9 C s 218 2.406223 8 C px
131 -2.382523 5 C px 190 -2.247839 7 C py
Vector 44 Occ=0.000000D+00 E= 2.544274D-02
MO Center= -7.5D-02, -1.5D+00, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.612497 13 H s 304 3.556194 12 H s
46 2.364873 2 C pz 75 -1.499402 3 C pz
133 1.022467 5 C pz 249 -0.589607 9 C pz
191 -0.338866 7 C pz 44 0.253991 2 C px
17 -0.246046 1 O pz 104 0.239141 4 O pz
Vector 45 Occ=0.000000D+00 E= 2.720937D-02
MO Center= 1.5D+00, 3.4D-01, -1.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.120957 5 C s 354 -4.751484 17 H s
324 -4.224961 14 H s 344 4.120391 16 H s
248 -4.088084 9 C py 218 -3.921303 8 C px
161 3.802034 6 C py 217 3.602632 8 C s
246 -3.365921 9 C s 43 -3.225284 2 C s
Vector 46 Occ=0.000000D+00 E= 3.959162D-02
MO Center= -1.9D-01, -1.4D-01, 5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.010886 9 C s 130 -9.010929 5 C s
72 -8.245192 3 C s 131 -8.100180 5 C px
161 -5.851207 6 C py 159 4.272880 6 C s
43 -4.044544 2 C s 188 3.962305 7 C s
275 3.896976 10 C s 73 -3.366569 3 C px
Vector 47 Occ=0.000000D+00 E= 5.192961D-02
MO Center= 9.9D-01, 1.4D+00, -4.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.028757 8 C s 130 11.908545 5 C s
188 -8.309142 7 C s 190 6.877296 7 C py
334 -6.288457 15 H s 159 -6.252824 6 C s
43 -5.215463 2 C s 218 -4.981471 8 C px
275 -4.968584 10 C s 324 4.969274 14 H s
Vector 48 Occ=0.000000D+00 E= 5.919597D-02
MO Center= 1.5D+00, 5.2D-01, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.641422 13 H s 304 -1.440335 12 H s
133 1.405657 5 C pz 75 -1.136066 3 C pz
220 -0.868872 8 C pz 162 -0.635992 6 C pz
278 -0.624843 10 C pz 43 -0.302411 2 C s
364 -0.296434 18 H s 249 0.270967 9 C pz
Vector 49 Occ=0.000000D+00 E= 6.192906D-02
MO Center= -7.7D-03, -1.3D+00, 3.5D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.114057 2 C s 364 7.125984 18 H s
130 -5.788900 5 C s 354 -5.177180 17 H s
188 5.056625 7 C s 277 4.680183 10 C py
248 -4.201793 9 C py 72 -3.643932 3 C s
275 -3.378476 10 C s 74 2.679211 3 C py
Vector 50 Occ=0.000000D+00 E= 7.392016D-02
MO Center= -2.4D-01, -1.0D+00, 9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.377943 2 C s 131 16.829236 5 C px
246 -9.694054 9 C s 159 -8.791510 6 C s
74 8.364387 3 C py 45 6.345373 2 C py
73 6.183059 3 C px 188 -5.800705 7 C s
72 5.467097 3 C s 130 5.151608 5 C s
Vector 51 Occ=0.000000D+00 E= 7.745813D-02
MO Center= 1.0D+00, 3.7D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.370328 9 C pz 162 -1.361470 6 C pz
133 1.257795 5 C pz 75 -1.056012 3 C pz
43 0.833291 2 C s 131 0.758663 5 C px
314 0.751312 13 H s 304 -0.703672 12 H s
278 -0.697241 10 C pz 46 -0.477688 2 C pz
Vector 52 Occ=0.000000D+00 E= 9.624606D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.975558 2 C s 131 15.548107 5 C px
217 13.885434 8 C s 130 11.805923 5 C s
159 -10.792722 6 C s 246 -8.977140 9 C s
73 7.491412 3 C px 72 7.376513 3 C s
188 -7.287400 7 C s 277 -5.967486 10 C py
Vector 53 Occ=0.000000D+00 E= 9.921425D-02
MO Center= -1.1D+00, -4.2D-01, 1.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.946175 8 C s 130 8.687882 5 C s
248 -7.939345 9 C py 275 -7.000678 10 C s
276 -4.667052 10 C px 73 -4.538764 3 C px
131 4.475060 5 C px 246 -4.436695 9 C s
160 -4.246437 6 C px 354 -4.129658 17 H s
Vector 54 Occ=0.000000D+00 E= 9.982241D-02
MO Center= 6.6D-01, -3.2D-02, -3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.188230 5 C pz 304 -2.088776 12 H s
278 -1.944749 10 C pz 191 1.923729 7 C pz
314 1.877572 13 H s 162 -1.716754 6 C pz
75 -1.700774 3 C pz 217 0.725390 8 C s
73 -0.417817 3 C px 276 -0.413562 10 C px
Vector 55 Occ=0.000000D+00 E= 1.035909D-01
MO Center= 9.0D-01, 7.1D-02, -4.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.892701 8 C s 159 -14.806011 6 C s
275 -12.587470 10 C s 130 9.425418 5 C s
218 -9.126776 8 C px 188 -8.857794 7 C s
131 8.030031 5 C px 344 7.428223 16 H s
43 6.636051 2 C s 246 -6.236806 9 C s
Vector 56 Occ=0.000000D+00 E= 1.081997D-01
MO Center= 2.5D+00, 1.2D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.041955 3 C s 188 -6.792141 7 C s
218 -6.579321 8 C px 334 6.349649 15 H s
277 -6.017491 10 C py 130 5.954626 5 C s
43 5.777033 2 C s 344 5.766375 16 H s
190 -5.385733 7 C py 246 -4.880469 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141192D-01
MO Center= 5.5D-02, -1.5D-01, 4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.543893 2 C pz 304 2.519114 12 H s
314 -2.167022 13 H s 220 1.632362 8 C pz
130 -1.415694 5 C s 191 -1.323251 7 C pz
72 -1.293901 3 C s 246 1.227566 9 C s
354 -1.117987 17 H s 278 -1.057157 10 C pz
Vector 58 Occ=0.000000D+00 E= 1.145219D-01
MO Center= 2.8D+00, 4.6D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.511161 5 C s 190 9.290108 7 C py
72 8.787044 3 C s 188 -8.595235 7 C s
354 8.402126 17 H s 132 7.718595 5 C py
334 -7.475497 15 H s 246 -7.214560 9 C s
217 6.969795 8 C s 277 -6.985177 10 C py
Vector 59 Occ=0.000000D+00 E= 1.187769D-01
MO Center= 1.1D+00, -1.2D-01, -6.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.341770 7 C s 246 -14.522315 9 C s
219 -11.693053 8 C py 364 9.875695 18 H s
277 8.584937 10 C py 275 -7.244313 10 C s
248 -6.933854 9 C py 324 -6.769389 14 H s
159 5.793091 6 C s 161 5.031932 6 C py
Vector 60 Occ=0.000000D+00 E= 1.264245D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.825217 9 C pz 220 3.624261 8 C pz
278 2.745502 10 C pz 191 -2.420716 7 C pz
162 1.406112 6 C pz 133 -1.361346 5 C pz
75 -0.538463 3 C pz 129 -0.497571 5 C pz
158 0.444480 6 C pz 218 0.430620 8 C px
Vector 61 Occ=0.000000D+00 E= 1.282733D-01
MO Center= 9.7D-01, 3.7D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.360033 8 C s 188 -12.951077 7 C s
130 10.857355 5 C s 218 -9.075404 8 C px
159 -8.791718 6 C s 190 7.467036 7 C py
43 -6.987790 2 C s 246 6.609309 9 C s
73 -5.484304 3 C px 276 -5.212354 10 C px
Vector 62 Occ=0.000000D+00 E= 1.303124D-01
MO Center= 4.8D-01, -1.1D+00, -2.0D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.462924 5 C s 217 20.468208 8 C s
43 -18.349726 2 C s 246 -14.578246 9 C s
248 -11.462168 9 C py 275 -10.828203 10 C s
218 -10.333478 8 C px 72 9.658455 3 C s
219 -7.949185 8 C py 131 7.767360 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391926D-01
MO Center= 7.3D-02, -5.6D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -5.338283 13 H s 304 5.223814 12 H s
133 4.695125 5 C pz 46 4.495114 2 C pz
75 -3.045981 3 C pz 162 -2.625762 6 C pz
217 -2.530418 8 C s 191 1.128597 7 C pz
275 1.018357 10 C s 159 0.925179 6 C s
Vector 64 Occ=0.000000D+00 E= 1.407918D-01
MO Center= 5.8D-02, 6.8D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.651639 8 C s 275 -14.053674 10 C s
159 -12.830990 6 C s 190 10.253030 7 C py
161 -9.294510 6 C py 189 -8.367684 7 C px
72 -8.322515 3 C s 276 -7.892053 10 C px
73 -6.816949 3 C px 324 5.909984 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486874D-01
MO Center= 3.4D-01, 1.4D+00, 1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.701540 2 C s 246 -21.708048 9 C s
74 16.488786 3 C py 131 15.493409 5 C px
73 14.639686 3 C px 188 13.770340 7 C s
161 13.615053 6 C py 190 -12.520261 7 C py
217 -12.325657 8 C s 324 -9.928780 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569306D-01
MO Center= 1.9D-01, -2.0D-02, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.114252 5 C pz 278 -4.456674 10 C pz
75 -3.272599 3 C pz 314 2.756620 13 H s
304 -2.663503 12 H s 191 -1.751708 7 C pz
249 1.419693 9 C pz 131 1.321034 5 C px
246 -0.779312 9 C s 43 0.643537 2 C s
Vector 67 Occ=0.000000D+00 E= 1.590786D-01
MO Center= -4.0D-01, -4.7D-01, 8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.480269 2 C pz 304 5.681340 12 H s
314 -5.701097 13 H s 75 -3.904459 3 C pz
162 2.802472 6 C pz 249 1.357811 9 C pz
191 -1.291664 7 C pz 44 0.799364 2 C px
220 -0.702358 8 C pz 160 0.493176 6 C px
Vector 68 Occ=0.000000D+00 E= 1.625000D-01
MO Center= -6.7D-01, -1.1D+00, 9.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.070497 2 C s 246 -14.836322 9 C s
131 13.171396 5 C px 73 8.904981 3 C px
74 7.702246 3 C py 276 6.595963 10 C px
248 -6.187139 9 C py 354 -6.053932 17 H s
44 5.679798 2 C px 189 5.395820 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659446D-01
MO Center= 1.1D+00, 8.9D-01, -7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.734104 7 C s 246 -15.786375 9 C s
217 -13.350985 8 C s 43 12.998558 2 C s
219 -12.676703 8 C py 189 9.804930 7 C px
73 7.265659 3 C px 130 -6.995431 5 C s
74 6.107113 3 C py 334 -5.674481 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706392D-01
MO Center= 4.8D-01, -4.4D-02, 5.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.718860 5 C pz 162 -4.077595 6 C pz
191 3.993841 7 C pz 220 -3.915298 8 C pz
278 -3.293192 10 C pz 249 3.214890 9 C pz
303 1.586325 12 H s 313 -1.540993 13 H s
217 -1.412650 8 C s 75 -1.310974 3 C pz
Vector 71 Occ=0.000000D+00 E= 1.737477D-01
MO Center= 4.9D-01, 2.3D-01, -1.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.341768 9 C s 217 -22.028272 8 C s
43 -20.384585 2 C s 188 -15.958565 7 C s
275 15.896075 10 C s 74 -13.174740 3 C py
247 11.749101 9 C px 219 10.668117 8 C py
159 10.017783 6 C s 248 8.918289 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784010D-01
MO Center= 3.1D-01, -1.4D+00, 1.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.848010 8 C s 275 -18.019408 10 C s
159 -13.697721 6 C s 364 13.509476 18 H s
248 -12.206992 9 C py 218 -10.017768 8 C px
276 -9.563845 10 C px 277 9.075037 10 C py
130 8.836642 5 C s 354 -7.517456 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868731D-01
MO Center= -4.1D-01, 2.1D-01, 9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.678160 7 C s 130 42.799229 5 C s
72 32.250817 3 C s 43 -17.589855 2 C s
132 16.176145 5 C py 276 15.360146 10 C px
248 13.269757 9 C py 277 -11.259283 10 C py
131 10.579984 5 C px 160 10.591106 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002640D-01
MO Center= 2.5D-01, 2.6D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.606700 9 C s 188 -28.158538 7 C s
219 27.727663 8 C py 275 26.073595 10 C s
217 -22.740099 8 C s 248 20.032166 9 C py
189 -13.562846 7 C px 247 11.973638 9 C px
130 -11.645813 5 C s 72 -7.477113 3 C s
Vector 75 Occ=0.000000D+00 E= 2.089462D-01
MO Center= 6.8D-01, -9.6D-02, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.331300 5 C s 246 -59.820732 9 C s
72 44.270574 3 C s 131 27.064637 5 C px
43 -25.358273 2 C s 217 24.991629 8 C s
189 22.782826 7 C px 161 22.509006 6 C py
219 -22.208322 8 C py 275 -18.741689 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151674D-01
MO Center= 1.3D+00, 1.1D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.674579 8 C s 159 -23.527239 6 C s
275 -16.353837 10 C s 189 -13.865789 7 C px
72 -12.755855 3 C s 188 -11.615939 7 C s
43 10.861689 2 C s 218 -8.196952 8 C px
246 7.998171 9 C s 190 6.502739 7 C py
Vector 77 Occ=0.000000D+00 E= 2.205776D-01
MO Center= 8.3D-03, -8.2D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.743356 8 C s 43 6.734152 2 C s
159 -6.535970 6 C s 131 6.227396 5 C px
278 -5.861740 10 C pz 188 -5.021389 7 C s
249 4.884969 9 C pz 162 -4.244808 6 C pz
191 4.207381 7 C pz 220 -3.820885 8 C pz
Vector 78 Occ=0.000000D+00 E= 2.208782D-01
MO Center= -8.9D-02, -3.0D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.040309 8 C s 159 -44.344862 6 C s
131 36.939757 5 C px 188 -35.179687 7 C s
43 31.195021 2 C s 130 30.848927 5 C s
275 -29.073539 10 C s 190 15.533480 7 C py
218 -14.434386 8 C px 132 13.930299 5 C py
Vector 79 Occ=0.000000D+00 E= 2.255612D-01
MO Center= -1.7D-01, -2.4D-01, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.454222 2 C s 131 36.025608 5 C px
74 29.167050 3 C py 188 -27.915799 7 C s
159 -27.210690 6 C s 73 22.285918 3 C px
247 17.806980 9 C px 219 16.491101 8 C py
72 14.415095 3 C s 276 13.287371 10 C px
Vector 80 Occ=0.000000D+00 E= 2.351375D-01
MO Center= 4.8D-02, 1.1D-01, 1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.977237 5 C s 246 -19.928281 9 C s
72 19.205120 3 C s 43 -17.914421 2 C s
189 13.890744 7 C px 217 -12.595784 8 C s
74 -12.133596 3 C py 131 9.622441 5 C px
219 -9.226475 8 C py 159 8.580750 6 C s
Vector 81 Occ=0.000000D+00 E= 2.623955D-01
MO Center= 8.0D-01, 6.1D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.588927 8 C s 275 -21.795933 10 C s
219 -14.422947 8 C py 188 13.554928 7 C s
190 13.182178 7 C py 247 -13.051861 9 C px
246 -12.605015 9 C s 248 -12.538187 9 C py
160 -10.435192 6 C px 72 -8.684581 3 C s
Vector 82 Occ=0.000000D+00 E= 2.656530D-01
MO Center= 1.2D+00, 1.9D-01, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.635996 7 C s 246 -28.186474 9 C s
219 -23.819896 8 C py 159 18.081011 6 C s
277 15.639582 10 C py 218 14.566051 8 C px
248 -14.310737 9 C py 247 -14.175160 9 C px
189 13.810614 7 C px 130 -13.515918 5 C s
Vector 83 Occ=0.000000D+00 E= 2.712739D-01
MO Center= 9.4D-02, 2.6D-01, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.070205 7 C s 246 -34.699621 9 C s
43 23.222618 2 C s 219 -22.787160 8 C py
217 -19.021557 8 C s 189 16.266147 7 C px
130 -15.470813 5 C s 159 11.394140 6 C s
74 8.822248 3 C py 132 -8.723360 5 C py
Vector 84 Occ=0.000000D+00 E= 2.762416D-01
MO Center= -4.9D-01, -6.6D-01, 9.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.105805 8 C s 72 -32.815755 3 C s
276 -25.053750 10 C px 188 23.249952 7 C s
73 -23.108044 3 C px 248 -22.816532 9 C py
246 21.776599 9 C s 161 -21.444910 6 C py
275 -19.462885 10 C s 130 -18.062897 5 C s
Vector 85 Occ=0.000000D+00 E= 2.827141D-01
MO Center= -2.0D+00, 1.2D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.240743 5 C pz 46 -4.107782 2 C pz
314 4.070776 13 H s 304 -3.805507 12 H s
162 -3.308291 6 C pz 278 -2.645771 10 C pz
75 -2.310422 3 C pz 246 -2.318439 9 C s
104 2.059168 4 O pz 191 1.828368 7 C pz
Vector 86 Occ=0.000000D+00 E= 2.843687D-01
MO Center= 9.1D-01, 2.7D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.687032 5 C s 43 -24.178928 2 C s
246 -22.791950 9 C s 72 19.998620 3 C s
217 18.906283 8 C s 161 14.713366 6 C py
218 -12.986069 8 C px 188 -11.735949 7 C s
275 -11.145342 10 C s 219 -10.638950 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891845D-01
MO Center= 1.1D+00, -2.1D-02, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.349027 2 C s 188 -15.517550 7 C s
247 15.279855 9 C px 159 -14.348648 6 C s
73 13.569177 3 C px 276 11.379024 10 C px
72 10.329030 3 C s 160 10.236025 6 C px
218 -9.144423 8 C px 354 -9.103397 17 H s
Vector 88 Occ=0.000000D+00 E= 3.023588D-01
MO Center= -1.4D+00, -7.5D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.138522 2 C s 217 -43.166481 8 C s
73 25.152409 3 C px 276 24.210732 10 C px
74 22.096157 3 C py 246 -19.442317 9 C s
72 19.145798 3 C s 131 18.492160 5 C px
160 13.512013 6 C px 275 13.288781 10 C s
Vector 89 Occ=0.000000D+00 E= 3.127794D-01
MO Center= -1.2D+00, -8.2D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 31.878763 9 C s 43 -25.744049 2 C s
72 -18.786363 3 C s 131 -17.642540 5 C px
276 -12.550722 10 C px 161 -10.368875 6 C py
73 -9.557948 3 C px 130 -9.555446 5 C s
74 -9.483715 3 C py 219 9.016696 8 C py
Vector 90 Occ=0.000000D+00 E= 3.144054D-01
MO Center= -2.6D+00, -9.0D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.588625 2 C pz 304 5.605295 12 H s
75 -5.493423 3 C pz 314 -5.404021 13 H s
246 3.162140 9 C s 43 -2.953291 2 C s
17 -2.747626 1 O pz 72 -2.677367 3 C s
131 -2.188118 5 C px 73 -2.067867 3 C px
Vector 91 Occ=0.000000D+00 E= 3.188416D-01
MO Center= 5.3D-01, 6.5D-01, -2.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.087270 5 C s 43 23.593866 2 C s
188 22.683844 7 C s 74 20.612148 3 C py
190 -14.420013 7 C py 132 -14.259769 5 C py
72 -11.989285 3 C s 248 -11.186137 9 C py
218 10.702518 8 C px 73 8.714131 3 C px
Vector 92 Occ=0.000000D+00 E= 3.242896D-01
MO Center= -7.5D-01, -2.4D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.192879 5 C s 131 16.890103 5 C px
72 16.063415 3 C s 188 -15.693911 7 C s
246 -15.609798 9 C s 74 11.900319 3 C py
159 -9.238147 6 C s 161 8.522480 6 C py
276 7.804908 10 C px 160 7.477772 6 C px
Vector 93 Occ=0.000000D+00 E= 3.328574D-01
MO Center= 1.2D+00, 7.3D-01, -6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.073343 7 C s 248 -23.279884 9 C py
246 -21.678445 9 C s 275 -14.452302 10 C s
190 -14.147646 7 C py 219 -13.487827 8 C py
277 13.092842 10 C py 217 11.911508 8 C s
161 11.550576 6 C py 160 -10.990165 6 C px
Vector 94 Occ=0.000000D+00 E= 3.389061D-01
MO Center= 8.7D-01, 7.9D-01, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.770819 8 C s 159 -24.272407 6 C s
218 -21.098400 8 C px 275 -20.603268 10 C s
72 -18.479521 3 C s 276 -17.608233 10 C px
43 12.509423 2 C s 160 -12.465523 6 C px
190 11.769532 7 C py 189 -10.297740 7 C px
Vector 95 Occ=0.000000D+00 E= 3.523652D-01
MO Center= -1.0D-01, 1.5D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.702550 2 C s 74 26.163204 3 C py
217 -24.588012 8 C s 130 -22.893018 5 C s
73 20.918612 3 C px 132 -14.455705 5 C py
161 14.449728 6 C py 276 13.779613 10 C px
190 -13.330447 7 C py 188 12.792381 7 C s
Vector 96 Occ=0.000000D+00 E= 3.689699D-01
MO Center= -1.3D+00, -7.3D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.352099 8 C s 72 -25.150699 3 C s
276 -19.237497 10 C px 43 -17.449371 2 C s
74 -17.330966 3 C py 160 -16.605823 6 C px
73 -16.417671 3 C px 275 -14.766046 10 C s
188 13.084013 7 C s 246 12.625963 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760893D-01
MO Center= 5.3D-02, -8.5D-02, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.405519 8 C s 159 -10.188117 6 C s
190 7.748574 7 C py 275 -7.292381 10 C s
276 -7.015567 10 C px 188 -6.798407 7 C s
130 6.482164 5 C s 131 6.374125 5 C px
248 -5.883078 9 C py 68 5.632511 3 C s
Vector 98 Occ=0.000000D+00 E= 4.032442D-01
MO Center= -2.5D-01, -1.4D-02, 6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.565297 5 C s 246 -29.671980 9 C s
72 21.865090 3 C s 131 20.623383 5 C px
217 16.012525 8 C s 188 -13.309008 7 C s
159 -12.729960 6 C s 14 11.031965 1 O s
161 10.443108 6 C py 275 -10.141945 10 C s
Vector 99 Occ=0.000000D+00 E= 4.107763D-01
MO Center= -7.8D-02, -4.6D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.027495 2 C s 131 23.100599 5 C px
74 14.170773 3 C py 217 14.204845 8 C s
159 -13.689034 6 C s 246 -12.395813 9 C s
14 -10.525643 1 O s 364 9.535529 18 H s
271 -8.822262 10 C s 275 -8.737361 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145790D-01
MO Center= -1.4D+00, -1.4D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.451061 2 C s 130 -33.303724 5 C s
72 -24.225423 3 C s 188 17.108676 7 C s
246 12.719320 9 C s 161 -12.258827 6 C py
74 11.773039 3 C py 73 10.620181 3 C px
189 -8.797199 7 C px 160 -8.244303 6 C px
Vector 101 Occ=0.000000D+00 E= 4.356933D-01
MO Center= 1.5D+00, 5.0D-01, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.424452 7 C s 72 9.990029 3 C s
217 -9.907311 8 C s 130 7.347482 5 C s
275 6.979462 10 C s 276 6.793356 10 C px
242 -5.973258 9 C s 160 5.859684 6 C px
155 4.711759 6 C s 248 4.667383 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370227D-01
MO Center= 1.9D+00, 5.8D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.489658 2 C s 217 -13.749544 8 C s
276 11.048073 10 C px 74 9.065574 3 C py
131 8.024551 5 C px 73 7.607087 3 C px
246 -7.573931 9 C s 72 6.382882 3 C s
218 6.015953 8 C px 160 5.627603 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401394D-01
MO Center= 1.1D+00, 3.6D-01, -9.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -2.063448 8 C s 133 2.033686 5 C pz
278 -1.240043 10 C pz 75 -1.201050 3 C pz
72 1.148483 3 C s 276 1.123271 10 C px
162 -0.953285 6 C pz 275 0.792036 10 C s
246 -0.786711 9 C s 126 0.775416 5 C s
Vector 104 Occ=0.000000D+00 E= 4.572753D-01
MO Center= 3.1D-01, 1.6D-01, 1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.667954 8 C s 131 11.134234 5 C px
246 -9.594292 9 C s 101 7.272475 4 O s
275 -6.516481 10 C s 132 6.365769 5 C py
130 6.220472 5 C s 74 -6.064467 3 C py
155 -5.478360 6 C s 14 -5.445381 1 O s
Vector 105 Occ=0.000000D+00 E= 4.671070D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.522632 2 C pz 304 3.894751 12 H s
314 -3.815571 13 H s 313 -2.718600 13 H s
303 2.552929 12 H s 75 -1.795482 3 C pz
278 1.259268 10 C pz 217 -1.191426 8 C s
17 -1.159331 1 O pz 249 -0.867127 9 C pz
Vector 106 Occ=0.000000D+00 E= 4.732230D-01
MO Center= 7.6D-02, 3.4D-02, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.311650 5 C s 43 15.001108 2 C s
246 13.692955 9 C s 72 -12.093614 3 C s
189 -7.790662 7 C px 161 -7.045222 6 C py
219 6.918970 8 C py 184 -5.643681 7 C s
68 5.526101 3 C s 74 5.098683 3 C py
Vector 107 Occ=0.000000D+00 E= 4.847633D-01
MO Center= 6.1D-01, 4.8D-01, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.028912 5 C s 43 -24.568745 2 C s
72 21.072597 3 C s 188 -16.535673 7 C s
246 -10.068080 9 C s 160 9.572649 6 C px
189 9.280406 7 C px 74 -7.974947 3 C py
277 -7.734171 10 C py 161 6.575672 6 C py
Vector 108 Occ=0.000000D+00 E= 4.933244D-01
MO Center= 8.5D-02, 4.2D-02, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.722424 8 C s 43 -16.984787 2 C s
275 -15.748459 10 C s 131 -11.431432 5 C px
74 -11.036316 3 C py 68 -10.692897 3 C s
248 -10.574586 9 C py 276 -10.335203 10 C px
72 -8.042694 3 C s 271 7.691823 10 C s
Vector 109 Occ=0.000000D+00 E= 5.008595D-01
MO Center= -2.5D-01, -8.6D-01, 3.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.692976 8 C s 72 1.601786 3 C s
278 -1.409491 10 C pz 246 -1.272342 9 C s
131 1.158244 5 C px 161 1.080006 6 C py
74 1.036421 3 C py 130 1.030113 5 C s
271 -0.928197 10 C s 275 0.931869 10 C s
Vector 110 Occ=0.000000D+00 E= 5.025323D-01
MO Center= 1.2D+00, -2.7D-01, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.221977 10 C s 242 9.489436 9 C s
246 -8.424424 9 C s 188 4.903351 7 C s
218 4.792303 8 C px 132 -4.682820 5 C py
74 4.533601 3 C py 213 -4.313642 8 C s
190 -4.128903 7 C py 101 -3.938192 4 O s
Vector 111 Occ=0.000000D+00 E= 5.146681D-01
MO Center= 8.4D-01, 5.9D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.649702 7 C s 43 17.533190 2 C s
130 -14.184968 5 C s 74 9.472177 3 C py
184 -7.405003 7 C s 132 -7.120108 5 C py
213 7.143882 8 C s 248 -7.076602 9 C py
246 -6.582358 9 C s 219 -5.932705 8 C py
Vector 112 Occ=0.000000D+00 E= 5.157011D-01
MO Center= 2.3D+00, 4.4D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.166602 7 C s 43 2.996816 2 C s
130 -2.734870 5 C s 74 1.675549 3 C py
248 -1.392275 9 C py 46 1.384058 2 C pz
184 -1.387681 7 C s 246 -1.314262 9 C s
314 -1.320718 13 H s 132 -1.306775 5 C py
Vector 113 Occ=0.000000D+00 E= 5.193876D-01
MO Center= -7.1D-01, -1.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.723703 8 C s 188 -13.053993 7 C s
39 11.647099 2 C s 130 11.191601 5 C s
131 8.981205 5 C px 132 8.613572 5 C py
74 -6.651306 3 C py 73 -6.585974 3 C px
246 5.878992 9 C s 160 -5.454328 6 C px
Vector 114 Occ=0.000000D+00 E= 5.257536D-01
MO Center= 1.1D+00, 5.0D-01, -8.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.350268 8 C s 133 1.454854 5 C pz
74 -1.421946 3 C py 73 -1.251023 3 C px
39 1.030932 2 C s 191 0.968581 7 C pz
303 -0.970008 12 H s 246 0.917500 9 C s
160 -0.888379 6 C px 43 -0.877280 2 C s
Vector 115 Occ=0.000000D+00 E= 5.598347D-01
MO Center= -2.0D-01, -6.4D-01, 5.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.980364 12 H s 42 2.958915 2 C pz
46 2.963527 2 C pz 75 -2.836862 3 C pz
313 -2.783935 13 H s 278 1.147492 10 C pz
304 1.151690 12 H s 314 -1.108169 13 H s
249 -0.941929 9 C pz 162 0.936712 6 C pz
Vector 116 Occ=0.000000D+00 E= 5.613636D-01
MO Center= -3.7D-01, -5.8D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.812287 2 C s 188 9.096939 7 C s
130 -7.255373 5 C s 217 6.514514 8 C s
72 -6.423052 3 C s 39 6.148251 2 C s
160 -5.966400 6 C px 68 5.451829 3 C s
155 -4.887634 6 C s 184 4.604970 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713306D-01
MO Center= 2.6D-01, 9.1D-02, 1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.600051 5 C pz 304 2.051451 12 H s
46 1.989779 2 C pz 314 -1.932607 13 H s
75 -1.817613 3 C pz 42 -1.571524 2 C pz
278 -1.375608 10 C pz 249 1.324815 9 C pz
158 -0.993622 6 C pz 245 -0.904786 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.847821D-01
MO Center= -7.2D-01, -1.4D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.746605 9 C s 72 20.953574 3 C s
217 -19.963620 8 C s 43 -17.742535 2 C s
130 17.156529 5 C s 159 14.111855 6 C s
189 14.049427 7 C px 161 11.977769 6 C py
219 -10.327161 8 C py 190 -8.954461 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918875D-01
MO Center= 1.1D+00, 3.7D-01, -7.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.264119 2 C pz 133 1.816542 5 C pz
220 1.645215 8 C pz 216 -1.533826 8 C pz
313 -1.201129 13 H s 303 1.150206 12 H s
71 -1.080732 3 C pz 191 -1.071224 7 C pz
249 -1.025085 9 C pz 187 1.005495 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068230D-01
MO Center= 1.3D+00, 1.5D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.235263 8 C s 43 -17.966450 2 C s
213 -13.762533 8 C s 242 11.876512 9 C s
276 -11.161757 10 C px 275 -10.358327 10 C s
184 8.912381 7 C s 248 -8.549661 9 C py
271 -8.075419 10 C s 72 -7.972805 3 C s
Vector 121 Occ=0.000000D+00 E= 6.090989D-01
MO Center= 7.7D-01, 1.5D-02, -1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.490800 8 C s 213 -3.392764 8 C s
43 -3.073900 2 C s 275 -3.045452 10 C s
242 2.834532 9 C s 130 2.101659 5 C s
248 -2.079421 9 C py 276 -1.960037 10 C px
184 1.865394 7 C s 42 1.800639 2 C pz
Vector 122 Occ=0.000000D+00 E= 6.165165D-01
MO Center= -1.3D+00, -1.1D+00, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.099959 9 C s 72 -19.471497 3 C s
130 -18.770107 5 C s 131 -17.169798 5 C px
43 -13.678548 2 C s 73 -13.212683 3 C px
159 11.886064 6 C s 161 -11.155159 6 C py
74 -10.734726 3 C py 276 -10.365433 10 C px
Vector 123 Occ=0.000000D+00 E= 6.206091D-01
MO Center= 1.1D+00, 2.2D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.625790 8 C s 131 16.080098 5 C px
159 -16.000294 6 C s 130 15.898138 5 C s
275 -14.347098 10 C s 188 -12.215056 7 C s
68 12.152830 3 C s 248 -11.244279 9 C py
242 9.923973 9 C s 276 -8.062565 10 C px
Vector 124 Occ=0.000000D+00 E= 6.277977D-01
MO Center= 5.2D-01, -4.0D-01, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.319901 2 C s 39 13.178655 2 C s
74 11.392643 3 C py 217 -11.319482 8 C s
73 10.977630 3 C px 184 -9.108776 7 C s
130 -8.928532 5 C s 277 -8.119237 10 C py
247 7.450791 9 C px 242 6.826861 9 C s
Vector 125 Occ=0.000000D+00 E= 6.287445D-01
MO Center= 1.0D-01, -2.9D-01, 7.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.710204 2 C s 39 4.415077 2 C s
73 4.136553 3 C px 74 4.091494 3 C py
184 -2.792469 7 C s 277 -2.669216 10 C py
242 2.624345 9 C s 159 -2.598519 6 C s
217 -2.511624 8 C s 130 -2.435590 5 C s
Vector 126 Occ=0.000000D+00 E= 6.326651D-01
MO Center= 1.3D+00, 2.9D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.631089 2 C s 159 -24.347759 6 C s
217 24.318414 8 C s 131 16.023687 5 C px
188 -15.941776 7 C s 213 -15.429728 8 C s
275 -11.797235 10 C s 39 11.470167 2 C s
74 11.493654 3 C py 246 -11.146352 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396484D-01
MO Center= 1.0D+00, 3.9D-01, -5.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.439427 5 C pz 188 3.116807 7 C s
278 -2.930849 10 C pz 162 -2.805672 6 C pz
249 2.627266 9 C pz 220 -2.491605 8 C pz
191 2.315494 7 C pz 219 -1.778286 8 C py
246 -1.659479 9 C s 129 -1.613029 5 C pz
Vector 128 Occ=0.000000D+00 E= 6.424403D-01
MO Center= 1.3D+00, 2.7D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.656494 7 C s 219 -16.264572 8 C py
247 -14.640744 9 C px 130 -13.236635 5 C s
246 -11.170303 9 C s 72 -10.825060 3 C s
159 10.430946 6 C s 155 9.110222 6 C s
275 -8.978627 10 C s 277 8.232317 10 C py
Vector 129 Occ=0.000000D+00 E= 6.599035D-01
MO Center= 1.4D-01, -2.3D-01, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.568730 2 C s 131 18.461196 5 C px
159 -11.189947 6 C s 74 9.190653 3 C py
68 -9.070690 3 C s 73 8.386988 3 C px
246 -7.481385 9 C s 213 7.344476 8 C s
39 6.835497 2 C s 184 6.810772 7 C s
Vector 130 Occ=0.000000D+00 E= 6.636961D-01
MO Center= 1.1D+00, 3.3D-01, -8.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.916052 5 C s 43 2.670418 2 C s
188 2.213827 7 C s 217 -1.929954 8 C s
72 -1.231766 3 C s 277 1.206429 10 C py
129 -1.164380 5 C pz 218 1.047702 8 C px
46 -1.036172 2 C pz 132 -0.941769 5 C py
Vector 131 Occ=0.000000D+00 E= 6.713994D-01
MO Center= 9.3D-01, 3.3D-01, -2.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.746906 8 C s 130 10.703003 5 C s
275 -6.122720 10 C s 246 -5.894301 9 C s
131 5.368806 5 C px 218 -5.241263 8 C px
188 -5.042542 7 C s 159 -4.924703 6 C s
72 3.943729 3 C s 43 -3.538315 2 C s
Vector 132 Occ=0.000000D+00 E= 6.716233D-01
MO Center= 1.6D+00, 1.2D+00, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.613072 8 C s 130 47.824274 5 C s
188 -27.330912 7 C s 218 -23.032034 8 C px
275 -23.100302 10 C s 43 -22.125685 2 C s
131 20.221717 5 C px 159 -20.171353 6 C s
246 -17.979615 9 C s 72 16.038186 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754476D-01
MO Center= 9.1D-01, 1.4D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.849727 8 C s 246 -12.085623 9 C s
242 11.247205 9 C s 248 -11.147218 9 C py
275 -10.576785 10 C s 184 -9.232384 7 C s
131 8.159071 5 C px 130 6.842076 5 C s
276 -6.597462 10 C px 219 -6.520020 8 C py
Vector 134 Occ=0.000000D+00 E= 6.775753D-01
MO Center= 8.7D-01, 9.0D-01, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.207572 9 C s 43 -22.704195 2 C s
188 -22.688938 7 C s 190 19.595335 7 C py
161 -17.422913 6 C py 248 14.922876 9 C py
132 13.347998 5 C py 74 -13.129919 3 C py
277 -12.934835 10 C py 131 -10.010501 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915012D-01
MO Center= 6.0D-01, 1.7D-01, 2.4D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.314419 3 C pz 42 -0.862086 2 C pz
129 -0.666330 5 C pz 55 -0.551851 2 C dxz
231 -0.532774 8 C dyz 302 -0.489136 12 H s
312 0.478567 13 H s 200 -0.463358 7 C dxz
72 0.384329 3 C s 274 0.383352 10 C pz
Vector 136 Occ=0.000000D+00 E= 7.073927D-01
MO Center= 2.6D-01, 1.8D-01, 1.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.265025 2 C s 74 11.970123 3 C py
271 -8.629610 10 C s 131 8.324966 5 C px
155 8.069000 6 C s 159 -7.950369 6 C s
73 7.342288 3 C px 130 -5.925468 5 C s
126 -5.594260 5 C s 132 -5.602536 5 C py
Vector 137 Occ=0.000000D+00 E= 7.147531D-01
MO Center= 6.0D-01, 1.0D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.736860 9 C s 131 -11.801605 5 C px
126 9.471296 5 C s 39 -9.347867 2 C s
242 -8.227741 9 C s 72 -7.310738 3 C s
43 -7.158830 2 C s 248 6.419458 9 C py
130 -6.117961 5 C s 155 5.921633 6 C s
Vector 138 Occ=0.000000D+00 E= 7.314148D-01
MO Center= -2.9D-01, -2.0D-01, 8.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.360717 3 C s 126 -14.614292 5 C s
39 -10.380883 2 C s 271 10.210844 10 C s
188 -7.898551 7 C s 217 7.454481 8 C s
14 7.302108 1 O s 184 6.495950 7 C s
130 6.421343 5 C s 213 -5.351396 8 C s
Vector 139 Occ=0.000000D+00 E= 7.422757D-01
MO Center= 5.9D-01, 1.6D-01, -2.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.763062 2 C pz 129 1.655491 5 C pz
42 1.568937 2 C pz 133 -1.442322 5 C pz
71 -1.338115 3 C pz 314 -1.251154 13 H s
304 1.225439 12 H s 313 -1.146814 13 H s
303 1.114073 12 H s 278 1.097686 10 C pz
Vector 140 Occ=0.000000D+00 E= 7.665490D-01
MO Center= 8.2D-02, 6.3D-02, 4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.496172 9 C s 43 -1.246255 2 C s
42 1.238851 2 C pz 71 -1.141371 3 C pz
155 -0.944516 6 C s 217 0.943835 8 C s
39 0.843432 2 C s 184 0.843897 7 C s
188 -0.810828 7 C s 74 -0.761147 3 C py
Vector 141 Occ=0.000000D+00 E= 7.710130D-01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.200985 6 C s 184 -13.991192 7 C s
271 13.839404 10 C s 126 -12.764957 5 C s
213 11.566888 8 C s 242 -11.309890 9 C s
218 -5.327002 8 C px 127 -5.117444 5 C px
214 -4.958715 8 C px 275 -4.931904 10 C s
Vector 142 Occ=0.000000D+00 E= 7.789684D-01
MO Center= 1.4D+00, 2.2D-01, -9.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.788308 9 C s 188 -12.896706 7 C s
39 9.432930 2 C s 215 -8.237439 8 C py
217 7.886455 8 C s 242 -7.689802 9 C s
185 7.571774 7 C px 219 7.594869 8 C py
190 7.140548 7 C py 43 -6.625679 2 C s
Vector 143 Occ=0.000000D+00 E= 7.912778D-01
MO Center= 8.5D-01, 2.0D-01, -3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -14.988822 8 C s 72 14.370120 3 C s
130 11.233103 5 C s 39 -11.106634 2 C s
188 -10.033321 7 C s 276 8.973666 10 C px
161 7.627406 6 C py 246 -7.331997 9 C s
275 6.785024 10 C s 160 6.656378 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004814D-01
MO Center= -5.2D-01, -2.0D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.481905 2 C s 217 -0.998307 8 C s
71 -0.980604 3 C pz 129 0.918714 5 C pz
74 0.865924 3 C py 133 -0.830568 5 C pz
73 0.799531 3 C px 245 0.720228 9 C pz
188 -0.702653 7 C s 42 0.644714 2 C pz
Vector 145 Occ=0.000000D+00 E= 8.110604D-01
MO Center= -3.3D-01, 2.4D-02, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.371247 2 C s 39 9.949671 2 C s
217 7.456971 8 C s 74 -6.767112 3 C py
271 6.396065 10 C s 70 5.671069 3 C py
188 5.676536 7 C s 73 -5.555044 3 C px
185 -4.709754 7 C px 276 -4.651550 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513110D-01
MO Center= -3.9D-02, -3.3D-01, 5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.796790 5 C py 272 -8.967408 10 C px
43 8.778302 2 C s 39 8.140662 2 C s
130 -8.061321 5 C s 155 -7.376263 6 C s
14 -5.663450 1 O s 242 5.538806 9 C s
156 5.366994 6 C px 188 4.823296 7 C s
Vector 147 Occ=0.000000D+00 E= 8.662976D-01
MO Center= 7.4D-01, -6.4D-02, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.255650 8 C s 126 19.467242 5 C s
39 18.222382 2 C s 68 -15.323417 3 C s
43 -9.954056 2 C s 276 -9.902526 10 C px
73 -8.987121 3 C px 74 -8.096003 3 C py
160 -7.094306 6 C px 248 -7.037434 9 C py
Vector 148 Occ=0.000000D+00 E= 9.244524D-01
MO Center= 1.0D-01, -4.3D-01, 4.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.143904 5 C pz 274 0.963357 10 C pz
86 0.952913 3 C dyz 278 -0.934973 10 C pz
126 -0.871944 5 C s 245 -0.829322 9 C pz
129 -0.817758 5 C pz 84 0.676408 3 C dxz
360 0.645860 17 H pz 289 0.542992 10 C dyz
Vector 149 Occ=0.000000D+00 E= 9.338973D-01
MO Center= 1.4D+00, 5.1D-01, -9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.196486 10 C s 155 -9.867963 6 C s
128 7.674418 5 C py 273 7.593417 10 C py
186 -7.455238 7 C py 157 7.287423 6 C py
244 -5.672591 9 C py 242 -5.127423 9 C s
246 -5.018235 9 C s 184 4.936280 7 C s
Vector 150 Occ=0.000000D+00 E= 9.419359D-01
MO Center= -3.9D-01, -2.7D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.809364 5 C py 155 -12.075210 6 C s
271 11.884214 10 C s 70 -7.555231 3 C py
217 -6.527570 8 C s 246 -5.987782 9 C s
72 5.797071 3 C s 101 5.675291 4 O s
131 5.169527 5 C px 39 -4.993595 2 C s
Vector 151 Occ=0.000000D+00 E= 9.432115D-01
MO Center= 7.6D-01, -4.5D-02, -4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.566766 5 C py 155 -2.258623 6 C s
271 2.121347 10 C s 46 1.352496 2 C pz
304 1.256234 12 H s 70 -1.247579 3 C py
274 -1.188209 10 C pz 42 1.179747 2 C pz
101 1.074052 4 O s 217 -1.037135 8 C s
Vector 152 Occ=0.000000D+00 E= 9.564844D-01
MO Center= 1.5D-02, 3.0D-02, 3.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.731137 5 C s 246 -11.845684 9 C s
131 10.464936 5 C px 72 9.605497 3 C s
68 -8.040241 3 C s 188 -7.320524 7 C s
127 -7.090034 5 C px 242 -6.347868 9 C s
271 5.411746 10 C s 69 -5.193172 3 C px
Vector 153 Occ=0.000000D+00 E= 9.839483D-01
MO Center= 1.4D-02, -1.7D-01, 4.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.903088 10 C s 213 8.063479 8 C s
242 -6.982605 9 C s 188 -6.759658 7 C s
126 6.375137 5 C s 128 6.178203 5 C py
39 -5.541638 2 C s 214 -5.421152 8 C px
277 -4.870683 10 C py 132 4.399095 5 C py
Vector 154 Occ=0.000000D+00 E= 9.969074D-01
MO Center= -3.5D-01, -7.1D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.185085 2 C pz 71 -1.281901 3 C pz
129 0.944197 5 C pz 158 -0.947269 6 C pz
245 0.925540 9 C pz 216 -0.911394 8 C pz
313 -0.913977 13 H s 187 0.890875 7 C pz
303 0.846350 12 H s 217 -0.803727 8 C s
Vector 155 Occ=0.000000D+00 E= 1.003615D+00
MO Center= 1.7D-01, -2.6D-02, 1.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.383570 5 C px 43 6.265665 2 C s
39 6.136933 2 C s 68 -5.858966 3 C s
132 5.759637 5 C py 242 5.765652 9 C s
213 -4.964645 8 C s 155 -4.604630 6 C s
188 -4.231674 7 C s 276 4.110080 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007764D+00
MO Center= 9.3D-01, 2.6D-01, -5.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.908071 5 C pz 158 -1.360022 6 C pz
216 1.222513 8 C pz 287 1.042470 10 C dxz
245 -0.943725 9 C pz 200 -0.928537 7 C dxz
173 0.863730 6 C dyz 68 -0.822617 3 C s
213 -0.822536 8 C s 242 0.767287 9 C s
Vector 157 Occ=0.000000D+00 E= 1.038270D+00
MO Center= -2.5D-01, 2.7D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.486689 2 C s 43 8.096225 2 C s
128 -7.778124 5 C py 70 6.765209 3 C py
127 6.362634 5 C px 155 6.253919 6 C s
271 -6.085132 10 C s 72 5.599821 3 C s
246 -5.577882 9 C s 73 5.082896 3 C px
Vector 158 Occ=0.000000D+00 E= 1.039187D+00
MO Center= 6.8D-03, 4.2D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.867929 2 C s 43 7.342414 2 C s
128 -7.079654 5 C py 70 6.194025 3 C py
127 5.950096 5 C px 271 -5.740273 10 C s
155 5.488283 6 C s 246 -5.037253 9 C s
72 4.965680 3 C s 73 4.505100 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056901D+00
MO Center= 9.0D-01, -3.9D-01, -5.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.800054 10 C pz 245 1.742623 9 C pz
129 1.417986 5 C pz 216 -1.139021 8 C pz
231 0.930468 8 C dyz 370 0.872849 18 H pz
171 0.771720 6 C dxz 158 -0.744769 6 C pz
142 0.679449 5 C dxz 249 -0.647090 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.074572D+00
MO Center= -1.7D-01, -3.4D-01, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.295315 5 C s 155 -6.631859 6 C s
43 6.186209 2 C s 68 -6.034302 3 C s
213 -4.916528 8 C s 39 4.430614 2 C s
130 -3.930421 5 C s 72 -3.618686 3 C s
271 -3.029865 10 C s 159 -2.740279 6 C s
Vector 161 Occ=0.000000D+00 E= 1.075586D+00
MO Center= 7.9D-02, -1.4D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.622149 5 C s 43 8.389393 2 C s
155 -8.370082 6 C s 68 -7.086938 3 C s
213 -6.496487 8 C s 39 6.352957 2 C s
130 -5.420142 5 C s 72 -5.079970 3 C s
271 -4.593026 10 C s 217 3.692607 8 C s
Vector 162 Occ=0.000000D+00 E= 1.078930D+00
MO Center= -8.0D-01, -1.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.828031 5 C s 72 19.704797 3 C s
242 -14.947477 9 C s 246 -14.340415 9 C s
188 -13.213420 7 C s 184 -11.555841 7 C s
213 10.048613 8 C s 155 8.973005 6 C s
161 8.662955 6 C py 271 8.578530 10 C s
Vector 163 Occ=0.000000D+00 E= 1.100014D+00
MO Center= 1.0D+00, -9.0D-02, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.427253 10 C s 155 9.852649 6 C s
128 -8.129147 5 C py 72 6.694199 3 C s
242 6.585703 9 C s 217 -5.367321 8 C s
130 4.888338 5 C s 184 -4.616943 7 C s
157 -4.296080 6 C py 70 4.159383 3 C py
Vector 164 Occ=0.000000D+00 E= 1.104982D+00
MO Center= -6.2D-01, -2.2D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.705078 2 C s 127 11.220265 5 C px
68 10.507029 3 C s 126 -9.770780 5 C s
39 8.678033 2 C s 131 8.715872 5 C px
69 8.103291 3 C px 14 -6.417297 1 O s
271 -5.695936 10 C s 74 4.497236 3 C py
Vector 165 Occ=0.000000D+00 E= 1.107137D+00
MO Center= 3.9D-01, 1.3D-01, -4.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.949046 2 C s 127 3.192491 5 C px
39 2.813018 2 C s 131 2.638039 5 C px
68 2.599250 3 C s 126 -2.593659 5 C s
271 -2.392148 10 C s 69 2.181040 3 C px
14 -1.826882 1 O s 246 -1.560706 9 C s
Vector 166 Occ=0.000000D+00 E= 1.121156D+00
MO Center= -6.8D-01, 4.7D-01, 8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.564152 10 C s 127 -19.436736 5 C px
155 18.733630 6 C s 68 -16.495976 3 C s
213 15.973288 8 C s 242 -15.962798 9 C s
43 -15.023241 2 C s 184 -13.080884 7 C s
74 -11.683707 3 C py 246 11.710681 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126552D+00
MO Center= -9.6D-01, 3.7D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.538402 6 C s 271 3.019928 10 C s
242 -2.888358 9 C s 213 2.808124 8 C s
184 -2.767520 7 C s 43 -2.450391 2 C s
127 -2.445848 5 C px 126 -2.048860 5 C s
75 -2.004297 3 C pz 68 -1.988901 3 C s
Vector 168 Occ=0.000000D+00 E= 1.135613D+00
MO Center= 2.9D-01, 3.0D-02, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.479701 9 C s 126 23.546402 5 C s
155 -23.354741 6 C s 184 23.017707 7 C s
213 -21.002259 8 C s 271 -14.428722 10 C s
217 -10.606013 8 C s 186 -10.462837 7 C py
214 10.272923 8 C px 243 -8.027522 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151619D+00
MO Center= -1.2D+00, -3.0D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -2.629414 10 C s 184 2.480432 7 C s
213 -2.469582 8 C s 155 -2.140107 6 C s
127 1.971529 5 C px 242 1.886334 9 C s
43 -1.806334 2 C s 133 -1.788062 5 C pz
130 1.571330 5 C s 304 1.532160 12 H s
Vector 170 Occ=0.000000D+00 E= 1.153842D+00
MO Center= -1.2D+00, -6.2D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.767614 2 C s 184 -19.555888 7 C s
213 18.439430 8 C s 155 18.264337 6 C s
242 -16.587719 9 C s 271 15.667001 10 C s
130 -14.374449 5 C s 126 -11.982079 5 C s
127 -8.516931 5 C px 186 8.537819 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162666D+00
MO Center= -2.0D-01, 7.1D-02, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.202461 10 C s 126 -15.012452 5 C s
184 -13.400672 7 C s 68 11.754360 3 C s
155 10.816333 6 C s 242 -10.392450 9 C s
213 9.083251 8 C s 273 8.252399 10 C py
217 -8.166232 8 C s 188 7.261462 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175024D+00
MO Center= 1.0D+00, -3.6D-01, -5.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.607018 8 C s 43 -10.754252 2 C s
276 -8.159937 10 C px 74 -7.821609 3 C py
73 -7.035059 3 C px 275 -6.959889 10 C s
155 -6.915230 6 C s 72 -6.603697 3 C s
242 5.854338 9 C s 184 -5.467600 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179317D+00
MO Center= -8.3D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.090968 5 C s 271 -18.651957 10 C s
184 16.362375 7 C s 213 -14.338044 8 C s
155 -14.264901 6 C s 39 -12.684560 2 C s
127 10.379736 5 C px 242 9.969177 9 C s
273 -9.020168 10 C py 186 -6.427886 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203654D+00
MO Center= 3.1D-01, 4.6D-01, 1.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.971528 7 C s 271 -17.063695 10 C s
127 13.091778 5 C px 130 12.885279 5 C s
68 12.809409 3 C s 242 12.752414 9 C s
155 -11.594690 6 C s 188 -10.873859 7 C s
156 -9.605807 6 C px 72 8.590534 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219681D+00
MO Center= -1.5D+00, -9.1D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.945386 2 C pz 57 2.345683 2 C dyz
126 2.214663 5 C s 246 2.195853 9 C s
314 -2.073037 13 H s 213 -1.962702 8 C s
304 1.911272 12 H s 184 1.891169 7 C s
13 1.537153 1 O pz 130 -1.457955 5 C s
Vector 176 Occ=0.000000D+00 E= 1.222011D+00
MO Center= -1.0D-01, 3.6D-01, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.669638 9 C s 155 10.364428 6 C s
217 -9.060986 8 C s 130 -8.658057 5 C s
126 8.197193 5 C s 68 -7.844581 3 C s
184 7.834216 7 C s 128 -7.199822 5 C py
213 -7.234655 8 C s 219 6.871200 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225244D+00
MO Center= 4.0D-01, -8.2D-02, -5.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.740725 8 C s 126 -17.975298 5 C s
242 -10.750345 9 C s 43 10.628490 2 C s
244 -7.726238 9 C py 184 -6.804374 7 C s
214 -6.550404 8 C px 155 6.272796 6 C s
271 5.390427 10 C s 74 5.362556 3 C py
Vector 178 Occ=0.000000D+00 E= 1.246496D+00
MO Center= -3.6D-01, -5.4D-01, 7.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.539711 2 C dxz 42 1.517141 2 C pz
57 1.427030 2 C dyz 200 -1.390642 7 C dxz
287 -1.173289 10 C dxz 86 0.988371 3 C dyz
46 -0.900322 2 C pz 231 0.846704 8 C dyz
43 0.839902 2 C s 130 -0.729970 5 C s
Vector 179 Occ=0.000000D+00 E= 1.254832D+00
MO Center= 5.7D-02, -2.8D-02, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.938075 2 C s 246 8.324481 9 C s
68 7.986893 3 C s 159 -6.774589 6 C s
72 -6.670985 3 C s 189 -6.684054 7 C px
217 6.508426 8 C s 219 6.091106 8 C py
242 -5.999515 9 C s 74 5.812241 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258370D+00
MO Center= -2.6D-01, -6.5D-02, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.914152 8 C s 184 -8.358177 7 C s
43 8.069053 2 C s 39 7.971925 2 C s
68 7.765944 3 C s 275 -6.636749 10 C s
131 6.321887 5 C px 159 -5.554826 6 C s
242 -5.550107 9 C s 156 4.820038 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286703D+00
MO Center= 7.4D-01, 2.2D-01, -1.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.873659 5 C s 43 10.728757 2 C s
217 -9.563789 8 C s 271 -8.550714 10 C s
68 -7.641082 3 C s 74 6.942646 3 C py
246 -6.961620 9 C s 242 6.695583 9 C s
73 6.059631 3 C px 188 5.921478 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290159D+00
MO Center= 6.7D-01, 7.0D-02, -4.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.009337 5 C s 217 -1.820864 8 C s
46 1.597521 2 C pz 42 -1.481583 2 C pz
144 -1.450495 5 C dyz 271 -1.416024 10 C s
231 -1.406871 8 C dyz 171 -1.310016 6 C dxz
314 -1.269664 13 H s 260 -1.249093 9 C dyz
Vector 183 Occ=0.000000D+00 E= 1.300186D+00
MO Center= 3.5D-01, 3.6D-01, 9.2D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.591096 5 C s 271 -17.454076 10 C s
68 14.061363 3 C s 217 -12.483396 8 C s
155 -9.717667 6 C s 159 9.282908 6 C s
275 6.900098 10 C s 242 6.784149 9 C s
127 6.429973 5 C px 273 -6.336334 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316453D+00
MO Center= 1.1D+00, 5.9D-02, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.671920 2 C s 43 6.526879 2 C s
97 -6.466614 4 O s 70 4.935012 3 C py
242 -4.403901 9 C s 128 -3.984149 5 C py
217 3.923515 8 C s 69 -3.540562 3 C px
68 -3.487953 3 C s 159 -3.246836 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333819D+00
MO Center= 1.7D-01, 2.1D-01, 2.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.296480 2 C pz 55 1.571983 2 C dxz
231 -1.468485 8 C dyz 86 1.336226 3 C dyz
173 1.321122 6 C dyz 242 1.315226 9 C s
71 -1.239855 3 C pz 200 1.204550 7 C dxz
287 1.202046 10 C dxz 312 -1.099438 13 H s
Vector 186 Occ=0.000000D+00 E= 1.336141D+00
MO Center= 1.7D+00, 1.4D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.548567 5 C s 242 11.230447 9 C s
246 -9.076054 9 C s 271 -8.752990 10 C s
72 8.575652 3 C s 131 8.537701 5 C px
189 4.401271 7 C px 277 -4.177840 10 C py
188 -4.068542 7 C s 155 -3.700191 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339515D+00
MO Center= 8.8D-01, 4.4D-01, -4.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.077049 9 C s 242 -10.137169 9 C s
188 -9.151504 7 C s 215 -9.193565 8 C py
271 -8.695403 10 C s 43 -7.592524 2 C s
217 6.814925 8 C s 244 -6.687129 9 C py
68 6.534659 3 C s 73 -6.032834 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347489D+00
MO Center= 8.0D-01, 1.0D-01, -3.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.106644 2 C s 155 -11.478864 6 C s
242 -11.245131 9 C s 217 -10.552507 8 C s
271 9.598078 10 C s 213 9.113952 8 C s
131 8.636378 5 C px 72 8.077487 3 C s
276 7.996036 10 C px 246 -6.831144 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362514D+00
MO Center= 9.2D-01, 4.1D-01, -4.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.163032 6 C s 184 -13.038723 7 C s
43 11.061854 2 C s 242 10.577204 9 C s
185 10.117287 7 C px 272 -8.881905 10 C px
156 8.471176 6 C px 243 -8.185640 9 C px
215 -7.471531 8 C py 126 -7.303814 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373959D+00
MO Center= 1.2D+00, 3.6D-01, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.099279 10 C dyz 202 -1.905106 7 C dyz
42 -1.397225 2 C pz 171 -1.323917 6 C dxz
200 -1.285486 7 C dxz 258 1.146615 9 C dxz
142 -0.960380 5 C dxz 302 -0.939101 12 H s
312 0.938866 13 H s 229 0.836476 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383221D+00
MO Center= 1.0D+00, 2.2D-01, -5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.720641 7 C s 126 2.521793 5 C s
217 -2.454337 8 C s 242 -2.282262 9 C s
229 -2.034069 8 C dxz 213 1.897474 8 C s
142 1.555250 5 C dxz 258 1.443976 9 C dxz
214 -1.375142 8 C px 275 1.166241 10 C s
Vector 192 Occ=0.000000D+00 E= 1.384277D+00
MO Center= 9.6D-01, 2.2D-01, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.540188 7 C s 242 8.468438 9 C s
217 8.236403 8 C s 126 -6.839271 5 C s
213 -6.568065 8 C s 214 4.879070 8 C px
246 -4.437980 9 C s 271 -4.342445 10 C s
275 -4.278168 10 C s 130 3.839192 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400145D+00
MO Center= 4.1D-01, 4.3D-01, 6.7D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.922535 5 C s 155 -8.868645 6 C s
213 -8.714261 8 C s 188 -7.468546 7 C s
68 -7.408345 3 C s 271 6.922379 10 C s
157 6.211199 6 C py 186 -4.671041 7 C py
247 4.172672 9 C px 70 3.739286 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408443D+00
MO Center= 3.8D-01, 1.1D-01, 1.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.182194 7 C s 155 -8.280757 6 C s
246 8.197045 9 C s 97 -7.049449 4 O s
69 -6.804320 3 C px 68 6.720716 3 C s
213 -6.537836 8 C s 242 6.559779 9 C s
219 5.675305 8 C py 189 -5.087325 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417492D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.856756 8 C s 184 -16.469917 7 C s
271 15.522767 10 C s 242 -14.872240 9 C s
246 7.456558 9 C s 128 6.330934 5 C py
161 -6.322894 6 C py 72 -6.017104 3 C s
214 -5.913195 8 C px 244 -5.834165 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428240D+00
MO Center= -2.5D-01, -3.1D-01, 7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.100416 6 C s 43 12.511103 2 C s
242 -9.098643 9 C s 213 8.857318 8 C s
130 -8.758181 5 C s 70 7.248334 3 C py
184 -6.551830 7 C s 97 -6.430325 4 O s
74 6.081026 3 C py 73 5.942202 3 C px
Vector 197 Occ=0.000000D+00 E= 1.436025D+00
MO Center= -1.3D+00, -1.5D+00, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.579907 6 C s 128 6.044845 5 C py
42 -4.086814 2 C pz 43 -3.909356 2 C s
157 3.422585 6 C py 312 3.216233 13 H s
184 3.193568 7 C s 302 -3.207434 12 H s
313 2.926326 13 H s 70 -2.825079 3 C py
Vector 198 Occ=0.000000D+00 E= 1.438885D+00
MO Center= -5.2D-02, -1.0D-02, 1.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 18.545884 5 C py 157 12.547985 6 C py
155 -11.958056 6 C s 272 -11.647178 10 C px
184 8.752342 7 C s 185 8.562438 7 C px
215 -8.449700 8 C py 243 -7.447858 9 C px
126 6.749538 5 C s 156 6.763597 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487262D+00
MO Center= 6.4D-01, -1.5D-01, -1.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.441559 5 C s 271 -17.139356 10 C s
155 -14.148765 6 C s 68 -11.627227 3 C s
184 10.462383 7 C s 242 10.487739 9 C s
217 -8.350842 8 C s 273 -6.975833 10 C py
130 -5.940573 5 C s 275 5.770998 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494226D+00
MO Center= -2.2D-01, -2.5D-01, 6.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.662233 10 C s 130 13.208814 5 C s
126 -12.632236 5 C s 188 -11.914246 7 C s
242 -10.959784 9 C s 155 10.803219 6 C s
213 10.571161 8 C s 217 10.272948 8 C s
68 8.491979 3 C s 131 8.071194 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511338D+00
MO Center= -1.2D+00, -1.1D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.092026 5 C s 39 15.025486 2 C s
43 14.723661 2 C s 271 -11.456673 10 C s
155 -10.265316 6 C s 184 9.740678 7 C s
217 9.176329 8 C s 242 8.138180 9 C s
68 -7.886771 3 C s 131 6.125281 5 C px
Vector 202 Occ=0.000000D+00 E= 1.532014D+00
MO Center= 3.7D-02, 4.3D-01, 4.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.229672 6 C s 188 12.054795 7 C s
184 -11.868829 7 C s 246 -8.787726 9 C s
213 8.401985 8 C s 190 -6.702026 7 C py
248 -6.678798 9 C py 277 5.972218 10 C py
132 -5.533056 5 C py 159 5.235993 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537193D+00
MO Center= 1.9D+00, 3.9D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.541025 8 C s 130 25.626040 5 C s
275 -16.226975 10 C s 159 -15.026443 6 C s
188 -13.351396 7 C s 131 12.820946 5 C px
246 -12.496323 9 C s 218 -12.326771 8 C px
213 -11.109896 8 C s 248 -9.462235 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544662D+00
MO Center= -4.7D-02, -7.1D-01, 6.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.237223 9 C s 271 -13.672479 10 C s
155 -12.053849 6 C s 213 -12.104649 8 C s
126 10.548249 5 C s 184 8.709376 7 C s
128 7.546383 5 C py 39 6.747505 2 C s
97 5.766168 4 O s 70 -5.339996 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567677D+00
MO Center= 1.2D+00, 5.5D-01, -7.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.232618 7 C dyz 229 -2.175235 8 C dxz
289 2.141843 10 C dyz 260 -2.012553 9 C dyz
142 -1.966072 5 C dxz 171 1.790813 6 C dxz
133 1.522203 5 C pz 278 -1.469103 10 C pz
162 -1.441319 6 C pz 173 -1.392597 6 C dyz
Vector 206 Occ=0.000000D+00 E= 1.574834D+00
MO Center= 6.5D-01, 3.9D-01, -1.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.632939 6 C s 43 15.255594 2 C s
246 -12.815476 9 C s 184 -11.371015 7 C s
188 10.308604 7 C s 190 -9.997297 7 C py
74 9.660362 3 C py 271 -9.260711 10 C s
217 -8.478150 8 C s 161 8.209975 6 C py
Vector 207 Occ=0.000000D+00 E= 1.602047D+00
MO Center= -6.6D-01, -5.7D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.150961 2 C s 271 11.885660 10 C s
128 10.162190 5 C py 126 -10.004876 5 C s
131 8.843886 5 C px 73 6.910502 3 C px
159 -6.415698 6 C s 272 -5.766540 10 C px
74 5.557290 3 C py 246 -4.968042 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604650D+00
MO Center= 8.7D-01, 2.9D-01, -6.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.117154 2 C s 271 4.422154 10 C s
126 -4.008227 5 C s 128 3.790581 5 C py
131 3.434730 5 C px 144 -2.989895 5 C dyz
73 2.672932 3 C px 287 2.639075 10 C dxz
159 -2.443346 6 C s 231 2.262776 8 C dyz
Vector 209 Occ=0.000000D+00 E= 1.643425D+00
MO Center= -1.6D+00, -8.4D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.622512 2 C s 68 -12.868371 3 C s
126 12.801521 5 C s 217 10.847544 8 C s
35 -8.126662 2 C s 130 7.424235 5 C s
43 -6.317280 2 C s 155 -6.252306 6 C s
97 -6.051353 4 O s 58 -5.922429 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694491D+00
MO Center= 2.8D-01, 5.1D-02, 2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.487459 2 C s 126 -6.502419 5 C s
188 -5.223439 7 C s 130 4.603101 5 C s
218 -4.441488 8 C px 277 -4.359176 10 C py
155 4.329826 6 C s 69 4.059946 3 C px
72 3.607104 3 C s 159 -3.618981 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702736D+00
MO Center= 1.2D-01, 1.4D-01, 3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.444481 5 C s 43 -12.252629 2 C s
130 8.055261 5 C s 68 -7.877979 3 C s
69 -7.252686 3 C px 271 -7.022578 10 C s
155 -6.918931 6 C s 184 6.751177 7 C s
242 5.960915 9 C s 213 -5.871831 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742489D+00
MO Center= 1.3D+00, 4.1D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.877661 7 C s 246 3.695883 9 C s
39 3.606124 2 C s 219 3.557471 8 C py
247 3.104795 9 C px 43 2.956259 2 C s
242 2.840283 9 C s 352 -2.851469 17 H s
189 -2.819153 7 C px 362 -2.831687 18 H s
Vector 213 Occ=0.000000D+00 E= 1.783295D+00
MO Center= 1.3D-01, -4.9D-01, 3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.334667 2 C s 271 -10.613861 10 C s
127 6.300213 5 C px 126 6.128045 5 C s
242 5.728585 9 C s 128 -5.209555 5 C py
70 4.911747 3 C py 273 -4.790376 10 C py
68 -3.583725 3 C s 35 -3.291533 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800776D+00
MO Center= -2.0D+00, -1.5D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.729710 5 C dxz 86 1.377073 3 C dyz
84 1.270280 3 C dxz 113 -1.202553 4 O dxz
289 -1.132880 10 C dyz 57 1.037115 2 C dyz
28 0.983237 1 O dyz 171 -0.765326 6 C dxz
115 -0.750717 4 O dyz 260 0.599929 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.877341D+00
MO Center= 1.5D+00, 7.5D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.542214 2 C s 43 4.920125 2 C s
246 -4.567613 9 C s 185 3.853905 7 C px
215 -3.775987 8 C py 128 3.641401 5 C py
199 3.431509 7 C dxy 69 3.381471 3 C px
141 -3.281950 5 C dxy 131 3.261873 5 C px
Vector 216 Occ=0.000000D+00 E= 1.895995D+00
MO Center= -2.2D+00, -8.6D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.556943 2 C dyz 84 1.783013 3 C dxz
142 1.549568 5 C dxz 312 1.528261 13 H s
302 -1.446643 12 H s 28 -1.389366 1 O dyz
115 -1.011618 4 O dyz 86 0.968029 3 C dyz
42 -0.947836 2 C pz 304 0.929193 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924838D+00
MO Center= -6.1D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.618565 2 C s 155 -8.221044 6 C s
184 7.078673 7 C s 170 -5.546281 6 C dxy
127 4.876635 5 C px 213 -4.649021 8 C s
156 -3.891826 6 C px 199 -3.890169 7 C dxy
35 -3.798087 2 C s 69 3.812935 3 C px
Vector 218 Occ=0.000000D+00 E= 1.964472D+00
MO Center= -2.2D+00, -7.2D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.735998 2 C dxz 86 -1.284428 3 C dyz
26 1.160301 1 O dxz 28 1.070543 1 O dyz
144 1.062978 5 C dyz 13 0.960853 1 O pz
57 -0.921127 2 C dyz 115 -0.915517 4 O dyz
113 0.904189 4 O dxz 100 0.666306 4 O pz
Vector 219 Occ=0.000000D+00 E= 1.982305D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.521095 8 C s 213 6.423681 8 C s
242 -4.534447 9 C s 257 -4.100393 9 C dxy
228 -3.993247 8 C dxy 244 -3.129542 9 C py
275 -3.112033 10 C s 230 2.834909 8 C dyy
72 -2.818336 3 C s 155 -2.394343 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999403D+00
MO Center= 1.9D+00, 7.6D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.134269 7 C s 39 -4.506357 2 C s
43 -4.338052 2 C s 198 3.519830 7 C dxx
286 -3.462257 10 C dxy 213 -3.389475 8 C s
155 -3.262530 6 C s 217 -3.066302 8 C s
159 3.047747 6 C s 271 2.896229 10 C s
Vector 221 Occ=0.000000D+00 E= 2.038325D+00
MO Center= 8.9D-01, 1.5D-01, -4.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.823263 9 C s 184 7.960329 7 C s
213 -7.404903 8 C s 271 -7.101507 10 C s
155 -6.854782 6 C s 126 5.318166 5 C s
257 5.270199 9 C dxy 286 4.793573 10 C dxy
127 4.252632 5 C px 214 3.950215 8 C px
Vector 222 Occ=0.000000D+00 E= 2.096202D+00
MO Center= 3.4D-01, 1.5D-01, 1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.646440 9 C s 213 -6.991552 8 C s
267 -6.839854 10 C s 184 6.725807 7 C s
39 -6.627049 2 C s 68 6.455242 3 C s
140 6.419427 5 C dxx 151 -6.015645 6 C s
169 -5.987815 6 C dxx 122 5.683222 5 C s
Vector 223 Occ=0.000000D+00 E= 2.142974D+00
MO Center= -1.1D+00, -3.4D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.443345 5 C dxy 43 -4.758087 2 C s
83 4.167333 3 C dxy 170 3.403090 6 C dxy
69 -3.298333 3 C px 362 3.291833 18 H s
288 -2.857480 10 C dyy 292 -2.824865 11 H s
246 2.501603 9 C s 151 -2.346334 6 C s
Vector 224 Occ=0.000000D+00 E= 2.154869D+00
MO Center= -2.2D+00, -8.3D-01, 2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.964302 2 C dxz 84 -1.696896 3 C dxz
26 1.630992 1 O dxz 86 1.606088 3 C dyz
312 -1.580466 13 H s 302 1.559124 12 H s
115 1.086157 4 O dyz 113 -0.987404 4 O dxz
100 -0.956342 4 O pz 144 -0.860390 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211031D+00
MO Center= 3.3D-02, -1.8D-01, 4.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.768181 6 C dxy 155 7.329541 6 C s
126 -6.868562 5 C s 184 -5.914727 7 C s
143 -5.612369 5 C dyy 322 5.556259 14 H s
43 -5.131155 2 C s 285 5.115078 10 C dxx
271 4.974177 10 C s 10 -4.647131 1 O s
Vector 226 Occ=0.000000D+00 E= 2.234136D+00
MO Center= -1.8D+00, -9.5D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.769138 2 C s 130 -7.559840 5 C s
217 -5.643691 8 C s 10 -5.597338 1 O s
74 5.407453 3 C py 288 4.603517 10 C dyy
362 -4.613108 18 H s 271 -4.411566 10 C s
140 -4.060680 5 C dxx 170 -4.041043 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288676D+00
MO Center= 8.1D-01, 5.5D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.745293 7 C dyy 332 -11.364950 15 H s
184 -9.301944 7 C s 227 -8.884201 8 C dxx
180 8.347606 7 C s 342 8.261722 16 H s
322 7.562010 14 H s 170 7.086582 6 C dxy
213 6.811474 8 C s 209 -6.057130 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306283D+00
MO Center= 9.5D-01, -1.8D-01, -5.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.392595 9 C dxy 352 13.472418 17 H s
242 12.589433 9 C s 213 -12.427702 8 C s
227 12.050417 8 C dxx 342 -12.039186 16 H s
362 -9.162425 18 H s 288 8.740147 10 C dyy
238 -8.413697 9 C s 271 -8.302872 10 C s
Vector 229 Occ=0.000000D+00 E= 2.368288D+00
MO Center= -1.8D+00, -8.8D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.242986 8 C s 213 7.187022 8 C s
170 6.734882 6 C dxy 39 -6.486641 2 C s
257 -6.471710 9 C dxy 126 -6.362525 5 C s
332 -6.387174 15 H s 201 6.272028 7 C dyy
184 -6.097415 7 C s 342 6.082927 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432813D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.792484 1 O s 39 -7.231036 2 C s
292 -6.362715 11 H s 271 6.291785 10 C s
257 -5.544640 9 C dxy 352 -4.764029 17 H s
288 -4.612590 10 C dyy 362 4.429202 18 H s
70 -4.378996 3 C py 83 -4.266279 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603086D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.669213 4 O s 70 -6.616367 3 C py
271 5.535158 10 C s 128 5.030005 5 C py
101 4.636778 4 O s 69 4.585422 3 C px
98 4.365588 4 O px 68 -4.059483 3 C s
99 -3.355265 4 O py 64 -3.029243 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611418D+00
MO Center= 4.4D-01, -8.1D-02, 1.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.518374 12 H s 312 -1.501997 13 H s
42 1.039076 2 C pz 97 -0.742947 4 O s
133 0.706250 5 C pz 43 0.665049 2 C s
125 0.656824 5 C pz 121 -0.583630 5 C pz
301 -0.575720 12 H s 311 0.575600 13 H s
Vector 233 Occ=0.000000D+00 E= 2.634011D+00
MO Center= -1.3D+00, 3.5D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.459021 2 C s 74 8.396008 3 C py
141 -6.071928 5 C dxy 170 -5.849428 6 C dxy
97 -5.760685 4 O s 73 5.558786 3 C px
130 -5.017930 5 C s 322 -4.651179 14 H s
332 4.368542 15 H s 82 4.342398 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.656962D+00
MO Center= 4.3D-01, -3.6D-01, -5.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.845741 12 H s 312 -1.775866 13 H s
46 -1.388002 2 C pz 42 1.216367 2 C pz
304 -1.081066 12 H s 314 1.056253 13 H s
301 -0.710853 12 H s 311 0.690647 13 H s
183 -0.646454 7 C pz 38 0.606788 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.772234D+00
MO Center= -1.5D+00, -7.3D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.541364 8 C s 246 -6.314261 9 C s
72 6.190121 3 C s 276 4.817953 10 C px
130 3.903949 5 C s 160 3.592213 6 C px
131 3.472305 5 C px 188 -3.433445 7 C s
161 3.285237 6 C py 73 3.265157 3 C px
Vector 236 Occ=0.000000D+00 E= 2.782360D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181617 7 C pz 241 -1.180880 9 C pz
179 -0.875599 7 C pz 237 0.875333 9 C pz
231 -0.712114 8 C dyz 287 0.411270 10 C dxz
144 -0.369320 5 C dyz 171 -0.364009 6 C dxz
154 0.336932 6 C pz 187 -0.327773 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790312D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.376021 8 C pz 208 -1.008554 8 C pz
270 -0.758105 10 C pz 154 -0.711563 6 C pz
46 -0.568605 2 C pz 266 0.557742 10 C pz
200 -0.542564 7 C dxz 304 -0.545073 12 H s
314 0.528850 13 H s 150 0.524444 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817483D+00
MO Center= 1.4D+00, 4.0D-01, -9.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.200264 2 C s 68 5.104689 3 C s
127 4.691391 5 C px 126 -4.499821 5 C s
352 -3.810800 17 H s 332 -3.208551 15 H s
131 3.099865 5 C px 69 3.066945 3 C px
246 -2.527964 9 C s 39 2.157916 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826982D+00
MO Center= -1.8D-01, -4.1D-01, 6.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.108251 3 C pz 57 -0.865201 2 C dyz
84 -0.842432 3 C dxz 270 0.809470 10 C pz
63 -0.730595 3 C pz 125 0.722213 5 C pz
312 0.676337 13 H s 302 -0.668938 12 H s
314 -0.633122 13 H s 266 -0.594537 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855908D+00
MO Center= 4.2D-01, 3.4D-01, 8.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.100163 6 C pz 270 -0.869831 10 C pz
84 -0.837895 3 C dxz 144 -0.829290 5 C dyz
312 0.819472 13 H s 302 -0.783987 12 H s
150 -0.779994 6 C pz 133 0.686230 5 C pz
75 -0.670167 3 C pz 46 0.663809 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895563D+00
MO Center= 1.1D+00, 3.5D-01, -7.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.148371 7 C s 43 3.802501 2 C s
362 -3.623063 18 H s 322 3.110764 14 H s
332 2.992790 15 H s 246 -2.676288 9 C s
352 -2.544562 17 H s 273 -2.247540 10 C py
130 -2.010112 5 C s 219 -1.808190 8 C py
Vector 242 Occ=0.000000D+00 E= 2.902131D+00
MO Center= 2.2D-01, 2.6D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.197113 3 C pz 125 -0.980489 5 C pz
63 -0.805730 3 C pz 71 -0.681512 3 C pz
121 0.683214 5 C pz 42 0.611519 2 C pz
302 0.583719 12 H s 312 -0.585337 13 H s
129 0.555498 5 C pz 133 -0.492002 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987492D+00
MO Center= 1.2D+00, 3.6D-01, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.533233 2 C s 271 -4.517484 10 C s
342 4.425627 16 H s 126 3.775624 5 C s
213 3.770394 8 C s 214 -3.762033 8 C px
127 3.624924 5 C px 273 -3.483745 10 C py
155 -3.252522 6 C s 131 3.168444 5 C px
Vector 244 Occ=0.000000D+00 E= 3.011295D+00
MO Center= 7.2D-01, 1.4D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.084934 10 C s 43 -4.296505 2 C s
242 -4.291948 9 C s 97 3.281641 4 O s
352 -2.495526 17 H s 68 -2.389834 3 C s
288 -2.337799 10 C dyy 213 2.269753 8 C s
362 2.159213 18 H s 140 2.013982 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054875D+00
MO Center= 1.0D+00, 3.9D-01, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.217565 2 C pz 312 -1.061923 13 H s
302 0.933118 12 H s 71 -0.785094 3 C pz
67 0.678286 3 C pz 165 0.607265 6 C dxz
254 0.609166 9 C dyz 171 -0.559623 6 C dxz
223 -0.553505 8 C dxz 196 -0.542139 7 C dyz
Vector 246 Occ=0.000000D+00 E= 3.057382D+00
MO Center= 1.1D+00, 2.4D-01, -5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -0.757034 10 C dxz 252 0.697142 9 C dxz
225 -0.634837 8 C dyz 194 -0.628710 7 C dxz
144 0.570724 5 C dyz 138 -0.557575 5 C dyz
167 0.542576 6 C dyz 55 -0.450744 2 C dxz
165 0.442659 6 C dxz 200 0.389900 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063069D+00
MO Center= 1.1D+00, 4.2D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.949007 6 C s 184 -5.545671 7 C s
242 4.991237 9 C s 322 4.427955 14 H s
332 -3.933828 15 H s 186 3.789862 7 C py
352 3.566266 17 H s 157 -3.218748 6 C py
271 -3.219109 10 C s 97 3.013937 4 O s
Vector 248 Occ=0.000000D+00 E= 3.068696D+00
MO Center= 1.1D-01, -1.0D-01, 3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.027587 6 C s 68 -2.658127 3 C s
126 -2.447908 5 C s 127 -2.382247 5 C px
362 2.276632 18 H s 288 -2.175827 10 C dyy
140 2.032377 5 C dxx 267 -1.928978 10 C s
184 -1.887432 7 C s 85 -1.845861 3 C dyy
Vector 249 Occ=0.000000D+00 E= 3.108520D+00
MO Center= -3.5D-01, -5.0D-02, 8.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.653712 2 C s 97 4.335932 4 O s
213 3.593140 8 C s 39 3.409154 2 C s
342 3.113233 16 H s 74 2.951770 3 C py
352 -2.913431 17 H s 101 -2.744219 4 O s
214 -2.678531 8 C px 159 -2.595187 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130878D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926334 5 C pz 212 -0.885613 8 C pz
270 -0.851609 10 C pz 241 0.829991 9 C pz
183 0.817916 7 C pz 202 -0.814798 7 C dyz
154 -0.783215 6 C pz 289 -0.761077 10 C dyz
229 0.696898 8 C dxz 260 0.672168 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169594D+00
MO Center= 7.3D-01, 1.6D-01, -2.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.568335 10 C s 184 -3.996649 7 C s
127 -3.774314 5 C px 43 3.312718 2 C s
242 -3.225179 9 C s 69 -3.188780 3 C px
10 2.646343 1 O s 39 -2.549347 2 C s
130 -2.352296 5 C s 14 -2.125675 1 O s
Vector 252 Occ=0.000000D+00 E= 3.184571D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.785473 2 C dyz 302 -1.725476 12 H s
312 1.682897 13 H s 42 -1.221494 2 C pz
51 -1.134377 2 C dyz 55 -0.860721 2 C dxz
46 0.828444 2 C pz 49 0.659356 2 C dxz
313 -0.523608 13 H s 304 0.508752 12 H s
Vector 253 Occ=0.000000D+00 E= 3.205950D+00
MO Center= -3.9D-01, -2.3D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.557724 2 C s 10 6.083252 1 O s
39 -4.243606 2 C s 14 -4.082608 1 O s
217 -3.831373 8 C s 155 -3.086205 6 C s
130 -2.222550 5 C s 213 -2.081717 8 C s
275 2.055307 10 C s 74 2.031308 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230962D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.594873 4 O s 10 -3.176445 1 O s
213 -3.143304 8 C s 101 -2.697376 4 O s
116 -2.523599 4 O dzz 114 -2.393933 4 O dyy
111 -2.352447 4 O dxx 155 -2.350103 6 C s
72 2.303055 3 C s 69 2.070398 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273774D+00
MO Center= 1.5D+00, 5.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.315205 8 C s 271 1.239023 10 C s
126 -0.943836 5 C s 242 -0.864679 9 C s
196 -0.816133 7 C dyz 184 -0.739318 7 C s
97 -0.706991 4 O s 283 -0.703961 10 C dyz
213 0.681802 8 C s 258 -0.651935 9 C dxz
Vector 256 Occ=0.000000D+00 E= 3.275076D+00
MO Center= 6.8D-01, 2.2D-01, -2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.967725 8 C s 271 5.566425 10 C s
126 -4.145408 5 C s 242 -3.987018 9 C s
184 -3.902668 7 C s 97 -3.225546 4 O s
213 2.887238 8 C s 275 -2.858199 10 C s
288 -2.493068 10 C dyy 362 2.330795 18 H s
Vector 257 Occ=0.000000D+00 E= 3.288759D+00
MO Center= 1.5D+00, 1.3D-01, -8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.273576 2 C s 184 -4.543156 7 C s
130 3.847854 5 C s 242 -3.295510 9 C s
126 3.234961 5 C s 217 3.201899 8 C s
10 -2.714787 1 O s 127 2.358736 5 C px
246 -2.286891 9 C s 272 2.285507 10 C px
Vector 258 Occ=0.000000D+00 E= 3.290577D+00
MO Center= 1.6D+00, 3.7D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.798728 2 C s 184 -2.249781 7 C s
130 1.896505 5 C s 242 -1.857083 9 C s
126 1.816753 5 C s 217 1.736470 8 C s
10 -1.420423 1 O s 127 1.253726 5 C px
272 1.206916 10 C px 273 -1.133663 10 C py
Vector 259 Occ=0.000000D+00 E= 3.313875D+00
MO Center= 6.4D-01, 2.9D-01, -1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.903136 3 C dyz 138 0.863906 5 C dyz
225 -0.839934 8 C dyz 57 0.659991 2 C dyz
167 -0.635258 6 C dyz 173 0.604162 6 C dyz
289 0.575293 10 C dyz 144 -0.560526 5 C dyz
202 -0.525905 7 C dyz 260 -0.477006 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323558D+00
MO Center= 4.4D-01, 7.7D-02, 9.9D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.265975 1 O s 242 -5.156559 9 C s
126 3.566449 5 C s 39 -3.381758 2 C s
184 3.037725 7 C s 70 -2.957861 3 C py
246 2.968849 9 C s 14 -2.862713 1 O s
215 -2.296330 8 C py 69 -2.236474 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355004D+00
MO Center= 5.3D-01, 1.4D-01, -7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.071768 3 C dxz 84 -0.797311 3 C dxz
194 -0.781406 7 C dxz 281 0.716122 10 C dxz
136 -0.645554 5 C dxz 42 -0.641284 2 C pz
252 -0.601450 9 C dxz 283 -0.599172 10 C dyz
287 -0.539469 10 C dxz 142 0.536149 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364242D+00
MO Center= 1.1D+00, 1.9D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.246031 1 O s 43 2.865906 2 C s
155 -2.236825 6 C s 131 2.164865 5 C px
14 -1.545873 1 O s 247 1.468245 9 C px
40 1.389239 2 C px 332 1.223996 15 H s
186 -1.203444 7 C py 353 -1.189283 17 H s
Vector 263 Occ=0.000000D+00 E= 3.377745D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.505455 10 C s 155 -6.717110 6 C s
128 5.475258 5 C py 188 3.818529 7 C s
157 3.731900 6 C py 273 3.424634 10 C py
186 -3.050445 7 C py 246 -2.981883 9 C s
190 -2.789467 7 C py 243 2.671378 9 C px
Vector 264 Occ=0.000000D+00 E= 3.398484D+00
MO Center= -8.5D-02, -1.2D-01, 9.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.821486 10 C s 217 -2.724352 8 C s
130 -2.556322 5 C s 131 -2.307777 5 C px
242 -1.952779 9 C s 127 -1.893864 5 C px
39 -1.741617 2 C s 273 1.598125 10 C py
188 1.507592 7 C s 126 1.451524 5 C s
Vector 265 Occ=0.000000D+00 E= 3.399958D+00
MO Center= 7.8D-01, 9.0D-02, -7.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.709035 10 C s 217 -4.664238 8 C s
130 -4.425535 5 C s 131 -3.861000 5 C px
127 -3.324479 5 C px 242 -3.039316 9 C s
155 2.627504 6 C s 273 2.499624 10 C py
39 -2.433770 2 C s 246 2.437535 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403314D+00
MO Center= 1.4D+00, 4.3D-01, -9.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.786526 5 C s 217 3.675285 8 C s
43 -3.425515 2 C s 213 -3.335253 8 C s
127 3.264336 5 C px 273 -3.182552 10 C py
218 -3.049955 8 C px 130 2.996641 5 C s
342 2.692520 16 H s 322 -2.556623 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438318D+00
MO Center= 8.9D-02, 6.1D-02, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.693449 9 C s 213 -4.196362 8 C s
43 3.882978 2 C s 130 -3.581607 5 C s
10 3.370562 1 O s 244 2.713794 9 C py
362 -2.668097 18 H s 161 -2.215348 6 C py
312 -2.188391 13 H s 156 2.151586 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453749D+00
MO Center= -5.5D-02, -2.2D-01, 5.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.145425 3 C dxz 84 -1.149756 3 C dxz
86 -1.148862 3 C dyz 42 -1.018219 2 C pz
129 1.007932 5 C pz 302 -0.892729 12 H s
38 -0.834641 2 C pz 283 0.789945 10 C dyz
80 0.747136 3 C dyz 281 -0.691929 10 C dxz
Vector 269 Occ=0.000000D+00 E= 3.466470D+00
MO Center= -4.3D-01, -7.8D-01, 8.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.375773 8 C s 43 -7.058896 2 C s
39 -6.653484 2 C s 68 6.084164 3 C s
130 5.573558 5 C s 155 -4.004362 6 C s
276 -3.673720 10 C px 70 -3.602406 3 C py
188 -3.444834 7 C s 41 -3.051321 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493414D+00
MO Center= 9.3D-01, -4.3D-02, -4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.857861 7 C s 213 -7.263205 8 C s
271 -6.505185 10 C s 126 4.916721 5 C s
39 4.346044 2 C s 68 -4.348156 3 C s
352 4.046662 17 H s 257 3.932364 9 C dxy
322 -3.593747 14 H s 332 3.499869 15 H s
Vector 271 Occ=0.000000D+00 E= 3.499571D+00
MO Center= 1.0D+00, 8.4D-02, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.292103 5 C s 246 -4.268787 9 C s
72 4.029215 3 C s 271 -3.554143 10 C s
127 3.526250 5 C px 188 -3.070599 7 C s
217 3.001869 8 C s 242 2.954663 9 C s
131 2.755943 5 C px 97 -2.607675 4 O s
Vector 272 Occ=0.000000D+00 E= 3.533388D+00
MO Center= 8.7D-01, 1.9D-01, -4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.159445 2 C pz 57 -1.121455 2 C dyz
302 0.993421 12 H s 312 -0.975108 13 H s
260 0.812545 9 C dyz 171 0.784170 6 C dxz
165 -0.747195 6 C dxz 254 -0.743300 9 C dyz
158 0.666352 6 C pz 245 0.635157 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.537860D+00
MO Center= 1.3D+00, 2.6D-01, -8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.993719 10 C s 202 0.879558 7 C dyz
281 0.801984 10 C dxz 196 -0.795855 7 C dyz
57 0.759846 2 C dyz 86 0.698261 3 C dyz
287 -0.694848 10 C dxz 55 0.686906 2 C dxz
194 0.624290 7 C dxz 252 0.614660 9 C dxz
Vector 274 Occ=0.000000D+00 E= 3.545924D+00
MO Center= 6.6D-01, 6.1D-02, -1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.491130 10 C s 126 -5.165877 5 C s
128 4.660100 5 C py 242 -4.409267 9 C s
10 3.934632 1 O s 68 3.699453 3 C s
184 -3.697780 7 C s 352 -3.428031 17 H s
213 3.158615 8 C s 267 -3.150167 10 C s
Vector 275 Occ=0.000000D+00 E= 3.562833D+00
MO Center= 4.8D-01, -3.7D-01, -5.0D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.094535 2 C pz 312 -1.998898 13 H s
302 1.972667 12 H s 57 -1.562339 2 C dyz
42 1.398919 2 C pz 260 -0.926079 9 C dyz
254 0.825929 9 C dyz 34 -0.808273 2 C pz
310 0.749540 12 H pz 231 -0.729620 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575955D+00
MO Center= 3.6D-01, 1.1D-01, 9.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.557669 9 C s 126 5.263910 5 C s
155 -4.941273 6 C s 213 -4.915135 8 C s
43 -4.402581 2 C s 332 3.813632 15 H s
271 -3.642010 10 C s 131 -3.588449 5 C px
72 -3.098011 3 C s 180 -3.080774 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587150D+00
MO Center= 8.0D-01, 7.1D-02, -3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.480083 13 H s 144 1.409438 5 C dyz
302 1.276909 12 H s 38 1.196415 2 C pz
138 -1.165441 5 C dyz 258 0.976265 9 C dxz
57 -0.918195 2 C dyz 42 0.864401 2 C pz
252 -0.860260 9 C dxz 231 0.641613 8 C dyz
Vector 278 Occ=0.000000D+00 E= 3.606859D+00
MO Center= 7.5D-01, 3.9D-01, -2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.567991 6 C s 128 -7.787460 5 C py
97 -5.410296 4 O s 126 -4.428268 5 C s
170 4.283429 6 C dxy 184 -4.055874 7 C s
362 3.702710 18 H s 70 3.591207 3 C py
271 -3.105074 10 C s 157 -3.050976 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615206D+00
MO Center= 9.9D-01, 1.1D-01, -5.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.562611 8 C s 126 4.529676 5 C s
184 -4.519406 7 C s 271 -4.043428 10 C s
39 3.789779 2 C s 128 -2.926344 5 C py
70 2.763343 3 C py 83 2.598001 3 C dxy
40 2.268730 2 C px 285 -2.234665 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.618099D+00
MO Center= 4.5D-01, 2.1D-01, 1.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.584461 12 H s 312 -1.523627 13 H s
38 1.358184 2 C pz 57 -1.352843 2 C dyz
84 -1.242269 3 C dxz 55 1.157256 2 C dxz
142 -1.121570 5 C dxz 42 1.074669 2 C pz
229 0.966933 8 C dxz 202 -0.854777 7 C dyz
Vector 281 Occ=0.000000D+00 E= 3.629919D+00
MO Center= -7.2D-01, -5.1D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.885272 2 C dxz 42 2.260632 2 C pz
302 1.977510 12 H s 312 -1.902332 13 H s
38 1.615526 2 C pz 86 1.606364 3 C dyz
49 -1.155471 2 C dxz 71 -0.825590 3 C pz
129 0.758214 5 C pz 303 0.731931 12 H s
Vector 282 Occ=0.000000D+00 E= 3.672203D+00
MO Center= -7.5D-01, -7.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.469325 10 C s 155 3.607357 6 C s
332 -3.298183 15 H s 242 -3.158639 9 C s
342 3.107491 16 H s 201 2.781303 7 C dyy
227 -2.683683 8 C dxx 14 2.560692 1 O s
246 -2.492100 9 C s 257 -2.484379 9 C dxy
Vector 283 Occ=0.000000D+00 E= 3.704065D+00
MO Center= 1.0D+00, 2.9D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.558086 8 C s 217 -5.806668 8 C s
242 -5.424329 9 C s 39 -5.135242 2 C s
184 -3.825704 7 C s 155 3.593419 6 C s
271 3.526255 10 C s 130 -3.442007 5 C s
126 -3.007377 5 C s 244 -2.851957 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713571D+00
MO Center= 8.9D-01, 2.7D-01, -4.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.373128 5 C dxz 289 -1.714756 10 C dyz
202 -1.412685 7 C dyz 229 1.352855 8 C dxz
173 1.283506 6 C dyz 136 -1.243778 5 C dxz
171 -1.207376 6 C dxz 258 -1.122469 9 C dxz
274 -1.011669 10 C pz 158 -0.965239 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.724042D+00
MO Center= 5.1D-01, -6.7D-02, -4.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.059278 3 C s 217 4.765784 8 C s
155 -3.851324 6 C s 246 3.523034 9 C s
127 2.969519 5 C px 199 -2.956951 7 C dxy
72 -2.407593 3 C s 184 2.413205 7 C s
188 -2.283547 7 C s 126 2.250689 5 C s
Vector 286 Occ=0.000000D+00 E= 3.745343D+00
MO Center= -4.6D-01, -4.0D-01, 9.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.044629 2 C s 68 6.554283 3 C s
155 -6.465761 6 C s 184 5.838072 7 C s
213 -5.812078 8 C s 242 5.669780 9 C s
127 5.459074 5 C px 271 -4.756071 10 C s
69 3.475101 3 C px 159 -3.225852 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750997D+00
MO Center= 1.1D+00, 3.2D-01, -6.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.959093 5 C dyz 287 -1.394226 10 C dxz
231 -1.243548 8 C dyz 200 1.195972 7 C dxz
171 1.117699 6 C dxz 138 -1.096891 5 C dyz
260 -1.074514 9 C dyz 173 0.977473 6 C dyz
86 -0.816873 3 C dyz 258 -0.771022 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.765742D+00
MO Center= 2.8D-01, 2.6D-02, 1.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.545641 5 C s 184 10.547009 7 C s
155 -10.415548 6 C s 213 -10.218343 8 C s
242 10.079467 9 C s 271 -8.947846 10 C s
257 -7.966362 9 C dxy 43 -6.825269 2 C s
170 5.644898 6 C dxy 186 -5.161447 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779830D+00
MO Center= 6.9D-01, -8.9D-03, -2.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.477669 6 C s 68 -6.075790 3 C s
188 -5.666251 7 C s 39 5.326106 2 C s
128 -5.311056 5 C py 246 5.078694 9 C s
219 5.029114 8 C py 184 -4.625619 7 C s
43 4.193961 2 C s 242 -4.160075 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818417D+00
MO Center= -2.7D+00, -1.1D+00, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.048990 11 H pz 57 0.993838 2 C dyz
42 -0.717883 2 C pz 46 -0.701488 2 C pz
300 -0.623294 11 H pz 302 -0.500457 12 H s
312 0.457257 13 H s 75 0.415256 3 C pz
217 0.400097 8 C s 304 -0.383008 12 H s
Vector 291 Occ=0.000000D+00 E= 3.844428D+00
MO Center= -7.7D-02, 6.2D-02, 5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.183792 8 C s 68 -5.746787 3 C s
184 -4.468731 7 C s 242 -3.825135 9 C s
159 -3.690896 6 C s 72 -3.642676 3 C s
275 -3.540533 10 C s 213 3.463355 8 C s
155 3.145268 6 C s 276 -2.836177 10 C px
Vector 292 Occ=0.000000D+00 E= 3.865878D+00
MO Center= 2.8D-01, 9.9D-03, 2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.264713 10 C s 126 -15.537536 5 C s
213 13.837099 8 C s 242 -13.797612 9 C s
184 -13.457150 7 C s 155 12.823141 6 C s
127 -9.488597 5 C px 273 7.770604 10 C py
257 6.862466 9 C dxy 214 -6.123755 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901601D+00
MO Center= -7.2D-01, -1.4D+00, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.735244 2 C dyz 367 -0.600567 18 H pz
297 0.562379 11 H pz 42 0.551522 2 C pz
38 -0.536476 2 C pz 370 0.473672 18 H pz
271 0.450629 10 C s 46 0.444826 2 C pz
283 -0.438288 10 C dyz 305 0.430943 12 H px
Vector 294 Occ=0.000000D+00 E= 3.937701D+00
MO Center= 2.4D+00, 7.8D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.719777 16 H pz 350 -0.579641 16 H pz
337 0.564831 15 H pz 223 -0.544311 8 C dxz
357 0.494687 17 H pz 229 0.465932 8 C dxz
57 0.450576 2 C dyz 84 0.426465 3 C dxz
340 -0.426052 15 H pz 360 -0.392317 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.950092D+00
MO Center= -3.9D-01, -1.1D+00, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.733013 2 C dyz 306 -0.595925 12 H py
316 0.593000 13 H py 84 0.564182 3 C dxz
51 -0.485626 2 C dyz 38 -0.431898 2 C pz
287 -0.428434 10 C dxz 144 0.420414 5 C dyz
309 0.421509 12 H py 319 -0.416190 13 H py
Vector 296 Occ=0.000000D+00 E= 3.967991D+00
MO Center= 9.8D-01, 4.3D-01, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.397678 5 C dxy 128 3.094359 5 C py
286 -3.078239 10 C dxy 272 -2.995495 10 C px
157 2.843479 6 C py 201 2.719380 7 C dyy
246 2.589391 9 C s 243 -2.542392 9 C px
242 2.418971 9 C s 172 -2.276964 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977683D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.665096 15 H pz 340 -0.592587 15 H pz
196 -0.583328 7 C dyz 357 -0.583241 17 H pz
202 0.559696 7 C dyz 271 -0.514993 10 C s
360 0.514977 17 H pz 126 0.488112 5 C s
144 0.432802 5 C dyz 258 -0.404318 9 C dxz
Vector 298 Occ=0.000000D+00 E= 3.984007D+00
MO Center= 1.1D-01, -2.7D-01, 3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.209796 10 C s 126 -8.269999 5 C s
39 -4.658084 2 C s 362 4.653209 18 H s
267 -4.453772 10 C s 288 -4.355589 10 C dyy
188 -4.316064 7 C s 130 4.140613 5 C s
83 -4.089302 3 C dxy 242 -3.775950 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991476D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.687131 14 H pz 330 -0.651079 14 H pz
357 0.628370 17 H pz 347 -0.607480 16 H pz
229 -0.602650 8 C dxz 360 -0.602165 17 H pz
350 0.573144 16 H pz 173 0.566450 6 C dyz
171 -0.560617 6 C dxz 223 0.533398 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016813D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.708528 14 H pz 330 -0.660843 14 H pz
337 -0.645369 15 H pz 202 -0.634227 7 C dyz
340 0.636550 15 H pz 187 -0.540684 7 C pz
158 0.528780 6 C pz 347 0.516174 16 H pz
350 -0.509765 16 H pz 216 0.499296 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.043230D+00
MO Center= -1.2D+00, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.832714 6 C s 126 -6.730130 5 C s
130 4.874301 5 C s 68 4.792390 3 C s
184 -4.788629 7 C s 246 -4.730556 9 C s
72 3.915676 3 C s 161 2.769198 6 C py
131 2.621031 5 C px 332 -2.528520 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073226D+00
MO Center= 1.2D+00, 4.7D-01, -7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.498936 2 C s 213 -3.669957 8 C s
342 -3.496738 16 H s 170 3.468489 6 C dxy
209 3.200441 8 C s 227 2.858301 8 C dxx
322 2.770865 14 H s 74 2.539189 3 C py
199 2.348536 7 C dxy 73 2.300643 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074577D+00
MO Center= -1.9D-01, -1.8D+00, 6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.958968 10 C dyz 367 -0.857259 18 H pz
370 0.856812 18 H pz 283 -0.631603 10 C dyz
305 -0.551164 12 H px 315 0.528207 13 H px
55 0.501309 2 C dxz 86 -0.494045 3 C dyz
38 0.450947 2 C pz 320 0.420592 13 H pz
Vector 304 Occ=0.000000D+00 E= 4.084892D+00
MO Center= 1.5D+00, 4.4D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.783066 9 C dxy 184 3.635653 7 C s
352 -3.457248 17 H s 332 3.055644 15 H s
201 -2.973905 7 C dyy 180 -2.614504 7 C s
141 2.590529 5 C dxy 271 -2.381502 10 C s
238 2.364557 9 C s 155 2.343311 6 C s
Vector 305 Occ=0.000000D+00 E= 4.114061D+00
MO Center= 6.9D-01, -2.2D-02, -2.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.915871 5 C s 213 -11.552453 8 C s
155 -11.216858 6 C s 184 10.203624 7 C s
242 9.836966 9 C s 271 -7.284991 10 C s
227 5.470852 8 C dxx 342 -5.226212 16 H s
209 4.617320 8 C s 201 -4.036216 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133214D+00
MO Center= 1.1D+00, 3.0D-01, -6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.563965 10 C s 155 6.182728 6 C s
184 -5.103996 7 C s 362 -4.108643 18 H s
288 3.714428 10 C dyy 242 3.479724 9 C s
322 3.487821 14 H s 128 -2.960727 5 C py
267 2.585090 10 C s 352 2.474308 17 H s
Vector 307 Occ=0.000000D+00 E= 4.140361D+00
MO Center= 7.4D-01, 9.5D-02, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.652519 5 C dxx 126 -4.555250 5 C s
155 4.374758 6 C s 122 4.179709 5 C s
72 3.665450 3 C s 130 3.657914 5 C s
322 3.373950 14 H s 151 -3.249440 6 C s
172 -3.184817 6 C dyy 64 -3.077385 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156723D+00
MO Center= 7.5D-01, 6.7D-01, -3.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.217859 9 C s 213 6.813324 8 C s
184 -5.659519 7 C s 271 5.288173 10 C s
126 -3.828499 5 C s 238 3.604946 9 C s
43 2.972262 2 C s 246 -2.952123 9 C s
352 -2.880646 17 H s 155 2.698069 6 C s
Vector 309 Occ=0.000000D+00 E= 4.205687D+00
MO Center= 1.3D+00, 6.2D-01, -8.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.609162 7 C s 242 8.979463 9 C s
271 -8.372670 10 C s 155 -6.878034 6 C s
213 -6.910400 8 C s 217 6.885832 8 C s
130 5.736442 5 C s 180 -4.474709 7 C s
131 3.780965 5 C px 267 3.676208 10 C s
Vector 310 Occ=0.000000D+00 E= 4.215937D+00
MO Center= -2.4D+00, -8.1D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.046410 6 C s 271 2.049123 10 C s
217 -2.006499 8 C s 69 -1.828592 3 C px
68 1.743650 3 C s 140 1.706822 5 C dxx
275 1.610269 10 C s 242 -1.571446 9 C s
288 -1.535073 10 C dyy 41 -1.480611 2 C py
Vector 311 Occ=0.000000D+00 E= 4.233512D+00
MO Center= 1.4D+00, 2.0D-01, -9.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.174879 8 C s 126 -4.217185 5 C s
217 -4.047601 8 C s 72 3.013080 3 C s
272 -2.647619 10 C px 97 2.507469 4 O s
185 -2.431370 7 C px 184 -2.208121 7 C s
130 2.119246 5 C s 198 2.050837 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.237396D+00
MO Center= -4.2D-02, -9.6D-02, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.597899 9 C s 213 -3.178821 8 C s
217 2.943361 8 C s 244 2.553448 9 C py
215 2.497701 8 C py 246 -2.322958 9 C s
257 -2.220657 9 C dxy 43 2.073441 2 C s
159 -2.009414 6 C s 275 -1.893245 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261267D+00
MO Center= -4.1D-02, -1.4D-01, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.845633 9 C s 215 3.803938 8 C py
39 3.759238 2 C s 244 3.052202 9 C py
185 -2.809111 7 C px 155 -2.675665 6 C s
246 -2.275509 9 C s 273 -1.904369 10 C py
217 1.843873 8 C s 40 1.788663 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291254D+00
MO Center= -4.6D-01, -1.2D+00, 9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.526622 8 C s 40 5.301972 2 C px
126 4.162219 5 C s 69 -4.017072 3 C px
10 3.775801 1 O s 242 3.641329 9 C s
215 2.795135 8 C py 185 -2.635511 7 C px
97 -2.591920 4 O s 213 -2.580595 8 C s
Vector 315 Occ=0.000000D+00 E= 4.358804D+00
MO Center= 9.8D-01, 4.2D-01, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.239400 5 C s 209 4.131533 8 C s
242 4.002626 9 C s 39 3.893475 2 C s
238 -3.905561 9 C s 342 -3.696238 16 H s
230 3.631047 8 C dyy 130 -3.548773 5 C s
180 -3.462261 7 C s 213 -3.476656 8 C s
Vector 316 Occ=0.000000D+00 E= 4.398641D+00
MO Center= 1.1D-02, -8.7D-01, 5.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.750426 5 C py 43 7.163039 2 C s
272 -7.030915 10 C px 243 -4.875719 9 C px
185 4.799837 7 C px 215 -4.644431 8 C py
156 4.011502 6 C px 157 3.700634 6 C py
242 3.718119 9 C s 188 -3.506911 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413790D+00
MO Center= 4.7D-01, -3.6D-01, -1.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.920594 5 C py 272 -4.850601 10 C px
157 4.364164 6 C py 185 4.185239 7 C px
215 -3.908024 8 C py 156 3.869010 6 C px
141 3.496222 5 C dxy 243 -3.375289 9 C px
246 2.659669 9 C s 83 2.579756 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475138D+00
MO Center= 1.5D+00, 2.9D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.153435 17 H s 362 -6.708682 18 H s
170 6.631908 6 C dxy 257 5.792950 9 C dxy
288 5.632115 10 C dyy 322 5.167595 14 H s
184 4.625321 7 C s 155 -4.549528 6 C s
332 -4.496900 15 H s 188 -3.649742 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521725D+00
MO Center= 5.7D-01, 3.5D-01, -8.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.681185 5 C s 213 -5.276507 8 C s
180 -5.158383 7 C s 122 -4.828656 5 C s
230 4.683136 8 C dyy 151 4.597280 6 C s
209 4.583252 8 C s 238 -4.529507 9 C s
143 -4.484269 5 C dyy 322 -4.505450 14 H s
Vector 320 Occ=0.000000D+00 E= 4.592908D+00
MO Center= 6.0D-01, -3.6D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.628994 10 C s 126 -7.112751 5 C s
155 6.961161 6 C s 342 5.772596 16 H s
143 5.716810 5 C dyy 242 -5.471689 9 C s
170 -5.404082 6 C dxy 68 -5.322949 3 C s
227 -4.833562 8 C dxx 130 4.614149 5 C s
Vector 321 Occ=0.000000D+00 E= 4.691606D+00
MO Center= 1.4D+00, 8.8D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.792510 7 C s 362 2.727404 18 H s
246 -2.083213 9 C s 271 -1.950037 10 C s
288 -1.910877 10 C dyy 332 -1.646148 15 H s
277 1.583578 10 C py 333 -1.485229 15 H s
188 1.452512 7 C s 131 1.421581 5 C px
Vector 322 Occ=0.000000D+00 E= 4.700784D+00
MO Center= 2.0D+00, 8.7D-03, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.332022 5 C s 131 3.428243 5 C px
242 2.537268 9 C s 217 2.460197 8 C s
72 2.331280 3 C s 213 2.340614 8 C s
246 -2.234612 9 C s 170 2.177190 6 C dxy
322 2.148069 14 H s 188 -2.122644 7 C s
Vector 323 Occ=0.000000D+00 E= 4.780456D+00
MO Center= -1.2D-01, -6.0D-01, 5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.095942 2 C s 131 3.675727 5 C px
155 3.467065 6 C s 159 -3.013511 6 C s
74 2.924376 3 C py 271 2.665937 10 C s
73 2.640061 3 C px 246 -2.567641 9 C s
217 2.516871 8 C s 170 -2.414373 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959881D+00
MO Center= 1.8D-01, -6.8D-02, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.046557 5 C s 43 -3.805119 2 C s
188 -3.508697 7 C s 217 3.349532 8 C s
72 2.884993 3 C s 131 2.541752 5 C px
123 -2.325767 5 C px 126 2.127122 5 C s
73 -1.876089 3 C px 122 -1.843163 5 C s
Vector 325 Occ=0.000000D+00 E= 5.014516D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.277045 2 C pz 51 -1.112644 2 C dyz
49 0.845274 2 C dxz 307 0.694477 12 H pz
302 0.676855 12 H s 312 -0.679516 13 H s
313 0.631029 13 H s 317 0.629964 13 H pz
303 -0.621363 12 H s 96 0.474371 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042704D+00
MO Center= -2.4D+00, -1.2D-01, 2.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.273059 4 O pz 92 -1.021480 4 O pz
9 0.909467 1 O pz 100 -0.862871 4 O pz
5 -0.735793 1 O pz 13 -0.650177 1 O pz
133 0.641696 5 C pz 75 -0.541104 3 C pz
104 0.501492 4 O pz 314 0.474486 13 H s
Vector 327 Occ=0.000000D+00 E= 5.090683D+00
MO Center= 1.9D+00, 8.3D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.918193 5 C py 286 -1.837512 10 C dxy
141 1.701869 5 C dxy 182 1.561638 7 C py
211 1.540334 8 C py 180 -1.471276 7 C s
124 1.456475 5 C py 228 -1.463325 8 C dxy
155 -1.386014 6 C s 153 1.325741 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105258D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.071331 9 C py 259 -1.904645 9 C dyy
352 1.851934 17 H s 217 -1.795206 8 C s
209 1.717677 8 C s 257 1.712470 9 C dxy
275 1.706830 10 C s 246 1.694890 9 C s
43 -1.661904 2 C s 362 -1.656814 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113794D+00
MO Center= -2.6D+00, -1.1D+00, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.666000 2 C pz 9 -1.257284 1 O pz
304 1.020765 12 H s 75 -0.998892 3 C pz
314 -0.994576 13 H s 5 0.983939 1 O pz
13 0.974549 1 O pz 96 0.832154 4 O pz
302 -0.670965 12 H s 312 0.659276 13 H s
Vector 330 Occ=0.000000D+00 E= 5.145130D+00
MO Center= 1.2D+00, 1.9D-02, -7.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.597001 2 C s 130 -2.920191 5 C s
74 2.687587 3 C py 332 2.594969 15 H s
201 -2.515997 7 C dyy 188 2.043653 7 C s
277 1.890558 10 C py 73 1.845160 3 C px
151 1.851016 6 C s 172 1.784435 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239699D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.063148 8 C dxx 257 4.758678 9 C dxy
201 -4.552660 7 C dyy 342 -4.214860 16 H s
170 -3.784044 6 C dxy 352 3.788068 17 H s
332 3.607978 15 H s 68 -3.501855 3 C s
288 3.379006 10 C dyy 180 -3.048942 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292581D+00
MO Center= 1.3D+00, 6.4D-01, -8.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.666131 7 C px 199 -2.464047 7 C dxy
228 2.472686 8 C dxy 124 2.399145 5 C py
211 -2.394436 8 C py 141 2.244227 5 C dxy
152 2.209111 6 C px 268 -2.136906 10 C px
188 -2.035933 7 C s 246 2.026790 9 C s
Vector 333 Occ=0.000000D+00 E= 5.400089D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.469861 5 C dxy 43 4.152767 2 C s
130 -3.369507 5 C s 74 2.549929 3 C py
69 -2.467318 3 C px 288 2.175985 10 C dyy
127 -2.162876 5 C px 267 2.127918 10 C s
83 2.110038 3 C dxy 73 2.034280 3 C px
Vector 334 Occ=0.000000D+00 E= 5.804546D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.422202 2 C s 70 2.958837 3 C py
43 2.657574 2 C s 127 2.144023 5 C px
82 2.090451 3 C dxx 271 -1.819713 10 C s
74 1.699655 3 C py 69 1.646357 3 C px
68 -1.442730 3 C s 36 1.313335 2 C px
Vector 335 Occ=0.000000D+00 E= 5.983655D+00
MO Center= -3.0D+00, -1.4D+00, 3.3D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.993967 8 C s 292 1.799329 11 H s
72 -1.620173 3 C s 8 -1.556984 1 O py
7 1.175871 1 O px 126 -1.163621 5 C s
127 1.128238 5 C px 39 1.116364 2 C s
160 -1.090308 6 C px 130 -1.058435 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277396D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.714120 3 C dxy 65 2.373426 3 C px
143 2.385146 5 C dyy 155 2.081100 6 C s
66 -1.725125 3 C py 95 -1.716927 4 O py
170 -1.658696 6 C dxy 94 1.647493 4 O px
217 1.639472 8 C s 257 1.589389 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806474D+00
MO Center= -2.1D+00, 7.2D-01, 2.7D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.389298 4 O dxz 109 1.356634 4 O dyz
113 -0.742696 4 O dxz 115 -0.726415 4 O dyz
84 0.453094 3 C dxz 86 0.452382 3 C dyz
57 0.435556 2 C dyz 142 0.348489 5 C dxz
22 0.147623 1 O dyz 289 -0.142838 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938629D+00
MO Center= -3.1D+00, -1.6D+00, 3.3D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.941121 1 O dyz 28 -1.196189 1 O dyz
57 0.572292 2 C dyz 55 -0.408664 2 C dxz
20 0.347706 1 O dxz 302 -0.324007 12 H s
312 0.318721 13 H s 13 -0.270313 1 O pz
300 0.258496 11 H pz 109 -0.229281 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.942442D+00
MO Center= -2.2D+00, 5.2D-01, 2.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.652505 3 C dxy 39 1.601066 2 C s
217 -1.180220 8 C s 106 1.057681 4 O dxy
110 -0.894625 4 O dzz 141 0.824031 5 C dxy
112 -0.752930 4 O dxy 127 0.740735 5 C px
69 0.719757 3 C px 35 -0.711199 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989271D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.298382 1 O dxz 109 -1.044679 4 O dyz
107 1.006385 4 O dxz 26 -0.846090 1 O dxz
115 0.734897 4 O dyz 113 -0.702908 4 O dxz
42 0.493069 2 C pz 57 -0.455534 2 C dyz
84 -0.390056 3 C dxz 86 0.390414 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.092950D+00
MO Center= -2.6D+00, -5.6D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.455657 1 O dxz 26 -1.082391 1 O dxz
109 0.981002 4 O dyz 107 -0.946584 4 O dxz
55 -0.851948 2 C dxz 115 -0.761217 4 O dyz
113 0.734054 4 O dxz 84 0.617252 3 C dxz
86 -0.612786 3 C dyz 100 0.435016 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.205138D+00
MO Center= -2.9D+00, -1.2D+00, 3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.754079 1 O s 43 -2.595459 2 C s
130 1.743543 5 C s 19 -1.397140 1 O dxy
217 1.324865 8 C s 12 1.292285 1 O py
74 -1.257741 3 C py 292 -1.208606 11 H s
40 1.165476 2 C px 25 1.122922 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.286815D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.206181 1 O s 97 2.751995 4 O s
39 -2.411106 2 C s 130 2.378714 5 C s
70 -2.344773 3 C py 271 2.186832 10 C s
188 -1.950604 7 C s 128 1.937931 5 C py
68 1.817483 3 C s 72 1.618341 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329416D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.015935 4 O s 271 2.940675 10 C s
10 -2.623223 1 O s 85 -2.625143 3 C dyy
70 -2.170321 3 C py 98 2.119544 4 O px
35 1.914839 2 C s 39 -1.884119 2 C s
128 1.889620 5 C py 126 -1.727698 5 C s
Vector 345 Occ=0.000000D+00 E= 7.359978D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.145719 4 O s 82 -2.708497 3 C dxx
141 2.351206 5 C dxy 126 -2.206230 5 C s
43 -2.130599 2 C s 99 -2.100313 4 O py
130 1.630465 5 C s 74 -1.598500 3 C py
170 1.586097 6 C dxy 83 1.503779 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498006D+00
MO Center= -3.1D+00, -1.5D+00, 3.3D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.349017 2 C s 246 -2.587210 9 C s
74 2.519964 3 C py 72 2.458233 3 C s
217 -2.409869 8 C s 73 2.256651 3 C px
97 -2.201320 4 O s 276 2.118911 10 C px
292 1.821549 11 H s 131 1.690195 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557461D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.376121 8 C s 180 3.052703 7 C s
238 3.054827 9 C s 151 2.988475 6 C s
267 2.896326 10 C s 122 2.347451 5 C s
213 2.284969 8 C s 126 2.038248 5 C s
130 -2.018526 5 C s 242 1.856571 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689390D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.648392 6 C s 238 -3.658726 9 C s
180 3.403465 7 C s 267 -3.324682 10 C s
242 -2.779753 9 C s 184 2.649434 7 C s
155 2.461599 6 C s 271 -2.345588 10 C s
168 -1.666448 6 C dzz 166 -1.655892 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701418D+00
MO Center= 1.3D+00, 4.4D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.519521 5 C s 209 -3.691323 8 C s
126 3.305158 5 C s 213 -3.096753 8 C s
267 2.544804 10 C s 217 -2.134326 8 C s
139 -2.050499 5 C dzz 134 -2.018974 5 C dxx
137 -2.006795 5 C dyy 180 -1.998926 7 C s
Vector 350 Occ=0.000000D+00 E= 8.828361D+00
MO Center= -1.6D+00, -1.5D+00, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.072234 2 C s 35 5.474412 2 C s
43 4.433831 2 C s 217 4.095395 8 C s
47 -3.135897 2 C dxx 52 -3.148161 2 C dzz
50 -3.123696 2 C dyy 53 -3.088729 2 C dxx
58 -3.071021 2 C dzz 56 -2.959575 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.845327D+00
MO Center= -1.0D+00, -8.0D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.254190 3 C s 64 5.960736 3 C s
79 -2.949249 3 C dyy 76 -2.927299 3 C dxx
81 -2.929866 3 C dzz 85 -2.529892 3 C dyy
87 -2.434453 3 C dzz 82 -2.410864 3 C dxx
72 -2.006329 3 C s 246 1.706002 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939830D+00
MO Center= 1.6D+00, 4.3D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.363042 9 C s 155 5.599603 6 C s
246 -5.291281 9 C s 271 -3.894198 10 C s
184 -3.203386 7 C s 238 3.194715 9 C s
217 3.151926 8 C s 151 2.996650 6 C s
275 -2.899789 10 C s 213 -2.860057 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946130D+00
MO Center= 1.4D+00, 5.5D-01, -9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.776714 8 C s 130 6.989629 5 C s
188 -6.251473 7 C s 213 -5.561441 8 C s
126 -5.367019 5 C s 184 5.275449 7 C s
159 -4.381558 6 C s 271 4.321108 10 C s
68 4.104363 3 C s 275 -3.669327 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054740D+00
MO Center= 1.3D+00, 5.0D-01, -8.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.218436 5 C s 155 -6.906021 6 C s
271 -6.512568 10 C s 184 6.263767 7 C s
242 6.033804 9 C s 213 -5.629621 8 C s
68 -2.489919 3 C s 217 2.484837 8 C s
151 -2.409878 6 C s 122 2.305205 5 C s
Vector 355 Occ=0.000000D+00 E= 1.779442D+01
MO Center= -3.0D+00, -1.3D+00, 3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.018045 1 O s 10 6.010925 1 O s
43 3.894537 2 C s 14 -3.191162 1 O s
97 -3.179335 4 O s 18 -3.037352 1 O dxx
21 -3.028049 1 O dyy 23 -3.038931 1 O dzz
93 -3.017981 4 O s 130 -2.711346 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784055D+01
MO Center= -2.3D+00, 3.5D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.086697 4 O s 93 6.868613 4 O s
43 3.798117 2 C s 6 3.169118 1 O s
105 -3.043209 4 O dxx 108 -3.041250 4 O dyy
110 -3.033681 4 O dzz 116 -2.644516 4 O dzz
111 -2.585975 4 O dxx 114 -2.581944 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455851D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.855235 9 C s 180 2.791638 7 C s
209 2.762550 8 C s 184 2.742631 7 C s
238 2.749292 9 C s 151 2.667751 6 C s
39 2.532493 2 C s 267 2.359715 10 C s
72 -2.278294 3 C s 155 2.222645 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561301D+01
MO Center= 1.3D-01, -2.9D-01, 3.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.763319 8 C s 39 6.394289 2 C s
213 -5.382766 8 C s 68 4.934477 3 C s
159 -4.322187 6 C s 43 4.190109 2 C s
35 3.517772 2 C s 209 -3.438163 8 C s
131 3.327380 5 C px 64 3.068080 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573407D+01
MO Center= -7.5D-02, -2.6D-01, 5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.059787 2 C s 68 -4.411401 3 C s
155 -4.162711 6 C s 267 2.886625 10 C s
43 2.731514 2 C s 31 -2.700007 2 C s
35 2.688640 2 C s 151 -2.517972 6 C s
53 -2.145096 2 C dxx 58 -2.097819 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581385D+01
MO Center= 2.1D+00, 4.5D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.005060 9 C s 184 -5.903593 7 C s
246 -4.204350 9 C s 238 3.914666 9 C s
155 3.696994 6 C s 180 -3.393499 7 C s
234 -3.331673 9 C s 176 2.824184 7 C s
256 -2.722668 9 C dxx 248 -2.566835 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593814D+01
MO Center= 7.3D-01, -1.2D-01, -2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.557302 8 C s 188 6.126507 7 C s
43 5.969830 2 C s 271 -5.889350 10 C s
130 -5.850421 5 C s 39 5.207114 2 C s
184 -4.354895 7 C s 213 3.974140 8 C s
267 -3.291837 10 C s 74 2.959972 3 C py
Vector 362 Occ=0.000000D+00 E= 3.602016D+01
MO Center= 2.2D-01, 4.7D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.493622 8 C s 130 6.428024 5 C s
246 -4.756125 9 C s 213 -4.655867 8 C s
126 -4.385729 5 C s 159 -4.028441 6 C s
275 -4.016064 10 C s 64 -3.839649 3 C s
72 3.660847 3 C s 242 3.625802 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621740D+01
MO Center= 4.1D-01, 2.1D-01, 8.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.913455 5 C s 217 -5.106284 8 C s
68 -4.346084 3 C s 122 4.093555 5 C s
118 -3.040291 5 C s 143 -2.730322 5 C dyy
267 2.725052 10 C s 151 2.641109 6 C s
130 -2.618947 5 C s 85 2.108772 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664395D+01
MO Center= 1.1D+00, 3.7D-01, -6.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.286893 5 C s 155 -5.104671 6 C s
271 -4.707896 10 C s 68 -4.049069 3 C s
184 3.828798 7 C s 242 3.743313 9 C s
267 -3.629071 10 C s 180 3.455144 7 C s
151 -3.226329 6 C s 238 3.228432 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747174D+01
MO Center= -3.0D+00, -1.4D+00, 3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.151977 1 O s 6 4.971371 1 O s
43 4.503111 2 C s 2 -4.089873 1 O s
14 -3.602265 1 O s 130 -3.118477 5 C s
97 -2.803658 4 O s 1 2.546729 1 O s
24 -2.394732 1 O dxx 27 -2.360100 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760524D+01
MO Center= -2.2D+00, 4.5D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.423208 4 O s 93 4.812581 4 O s
89 -4.101810 4 O s 43 4.033701 2 C s
88 2.549084 4 O s 116 -2.501967 4 O dzz
111 -2.462707 4 O dxx 114 -2.448001 4 O dyy
105 -2.240980 4 O dxx 108 -2.242266 4 O dyy
center of mass
--------------
x = -0.08192477 y = -0.00009189 z = 0.09218535
moments of inertia (a.u.)
------------------
747.255340983521 -582.726566736117 198.993915141390
-582.726566736117 2050.764607006591 54.494700074879
198.993915141390 54.494700074879 2747.557029544699
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.643917 1.772491 1.772491 -1.901065
1 0 1 0 0.036950 0.851110 0.851110 -1.665270
1 0 0 1 -0.161828 -3.187058 -3.187058 6.212288
2 2 0 0 -46.744494 -571.523160 -571.523160 1096.301826
2 1 1 0 -1.866129 -157.906086 -157.906086 313.946044
2 1 0 1 0.235330 53.949219 53.949219 -107.663109
2 0 2 0 -42.192377 -227.507606 -227.507606 412.822836
2 0 1 1 0.137690 14.836827 14.836827 -29.535964
2 0 0 2 -45.397966 -31.047367 -31.047367 16.696768
Line search:
step= 1.00 grad=-2.7D-05 hess= 7.4D-06 energy= -460.264534 mode=downhill
new step= 1.80 predicted energy= -460.264539
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 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.12632008 -1.66743142 0.34432718
2 C 6.0000 -1.73350866 -1.58508319 0.20876632
3 C 6.0000 -1.26953115 -0.13563793 0.17658108
4 O 8.0000 -2.11449812 0.73846025 0.26498009
5 C 6.0000 0.17652845 0.17960153 0.03079239
6 C 6.0000 0.56993382 1.52118617 -0.00762098
7 C 6.0000 1.90823998 1.85541925 -0.14294633
8 C 6.0000 2.87096466 0.85306048 -0.24159175
9 C 6.0000 2.48980170 -0.48419752 -0.20450921
10 C 6.0000 1.14917678 -0.82031325 -0.06801030
11 H 1.0000 -3.44293803 -0.74921314 0.37590769
12 H 1.0000 -1.41078521 -2.08288122 -0.71273996
13 H 1.0000 -1.23890039 -2.09922194 1.04099824
14 H 1.0000 -0.18863731 2.28611046 0.06952540
15 H 1.0000 2.20492740 2.89459071 -0.17236081
16 H 1.0000 3.91493637 1.11427573 -0.34696935
17 H 1.0000 3.23535636 -1.26312537 -0.28153467
18 H 1.0000 0.87085094 -1.86389959 -0.04118255
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.3975673796
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.9125955737 -1.6835957329 6.2641951169
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.56345E-07
Largest S eigenvalue : 5.70160E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.56D-07 1.97D-06 2.80D-06 5.70D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 5578.1
Time prior to 1st pass: 5578.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2644921549 -9.45D+02 1.16D-04 2.39D-04 5611.6
d= 0,ls=0.0,diis 2 -460.2645358591 -4.37D-05 8.44D-06 4.33D-06 5645.0
d= 0,ls=0.0,diis 3 -460.2645359959 -1.37D-07 4.17D-06 5.49D-06 5678.2
Total DFT energy = -460.264535995900
One electron energy = -1584.210923554528
Coulomb energy = 703.192084787947
Exchange-Corr. energy = -63.643264608957
Nuclear repulsion energy = 484.397567379637
Numeric. integr. density = 71.999939299210
Total iterative time = 100.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913977D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043987 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912874D+01
MO Center= -3.1D+00, -1.7D+00, 3.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463294 1 O s
10 0.035683 1 O s 43 0.030665 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028201D+01
MO Center= -1.3D+00, -1.4D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452934 3 C s
68 0.060619 3 C s 64 0.034402 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023701D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452903 2 C s
39 0.078254 2 C s 43 0.053176 2 C s
35 0.030141 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020899D+01
MO Center= 2.1D-01, 1.5D-01, 2.8D-02, r^2= 8.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.556240 5 C s 118 0.445368 5 C s
262 0.098480 10 C s 263 0.078892 10 C s
126 0.051295 5 C s 130 -0.042161 5 C s
122 0.036336 5 C s 217 -0.036406 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020736D+01
MO Center= 1.1D+00, -7.9D-01, -6.5D-02, r^2= 9.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555844 10 C s 263 0.445184 10 C s
117 -0.098519 5 C s 118 -0.078878 5 C s
267 0.040057 10 C s 271 0.039507 10 C s
217 0.029844 8 C s 188 -0.028392 7 C s
233 0.027529 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020457D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561970 8 C s 205 0.450257 8 C s
213 0.052643 8 C s 217 -0.050406 8 C s
233 0.050196 9 C s 234 0.040317 9 C s
209 0.037493 8 C s 130 -0.036503 5 C s
175 0.032235 7 C s 176 0.025926 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020129D+01
MO Center= 2.5D+00, -4.7D-01, -2.0D-01, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561996 9 C s 234 0.450242 9 C s
242 0.051017 9 C s 204 -0.049758 8 C s
205 -0.039781 8 C s 238 0.037080 9 C s
217 0.034413 8 C s 262 -0.027560 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020054D+01
MO Center= 6.8D-01, 1.5D+00, -1.9D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540556 6 C s 147 0.433025 6 C s
175 0.162662 7 C s 176 0.130428 7 C s
155 0.041157 6 C s 151 0.038598 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019945D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.540135 7 C s 176 0.432704 7 C s
146 -0.163355 6 C s 147 -0.130734 6 C s
184 0.050321 7 C s 217 0.036370 8 C s
180 0.036086 7 C s 188 -0.033510 7 C s
204 -0.031168 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075166D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.430054 4 O s 97 0.307925 4 O s
64 0.205558 3 C s 6 0.181234 1 O s
89 -0.148426 4 O s 10 0.109993 1 O s
35 0.098620 2 C s 88 -0.096361 4 O s
68 0.094488 3 C s 60 -0.091145 3 C s
Vector 12 Occ=2.000000D+00 E=-1.023654D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475178 1 O s 10 0.314653 1 O s
93 -0.205614 4 O s 2 -0.160233 1 O s
97 -0.150536 4 O s 35 0.128221 2 C s
1 -0.103877 1 O s 291 0.080454 11 H s
89 0.070318 4 O s 36 -0.067844 2 C px
Vector 13 Occ=2.000000D+00 E=-8.864273D-01
MO Center= 1.4D+00, 4.4D-01, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.221032 5 C s 267 0.220463 10 C s
151 0.205707 6 C s 209 0.200215 8 C s
238 0.198097 9 C s 180 0.192013 7 C s
126 0.085194 5 C s 118 -0.083952 5 C s
263 -0.080113 10 C s 147 -0.074963 6 C s
Vector 14 Occ=2.000000D+00 E=-7.938163D-01
MO Center= 8.9D-01, 2.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260488 5 C s 209 -0.250962 8 C s
180 -0.185828 7 C s 64 0.164627 3 C s
267 0.134449 10 C s 238 -0.125010 9 C s
35 0.114595 2 C s 93 -0.113117 4 O s
97 -0.106432 4 O s 118 -0.097615 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749978D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278807 6 C s 238 -0.271563 9 C s
267 -0.224785 10 C s 180 0.219039 7 C s
242 -0.103671 9 C s 147 -0.103040 6 C s
234 0.101157 9 C s 155 0.096148 6 C s
263 0.083040 10 C s 176 -0.081553 7 C s
Vector 16 Occ=2.000000D+00 E=-7.288408D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342159 2 C s 64 0.178668 3 C s
6 -0.156115 1 O s 209 0.152499 8 C s
31 -0.119445 2 C s 267 -0.118059 10 C s
130 0.109691 5 C s 10 -0.107312 1 O s
66 -0.101390 3 C py 39 0.095716 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490549D-01
MO Center= 7.5D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226611 8 C s 122 0.184110 5 C s
267 -0.172743 10 C s 35 -0.152057 2 C s
64 0.149260 3 C s 180 -0.139075 7 C s
43 0.115511 2 C s 130 -0.103980 5 C s
65 0.103327 3 C px 151 -0.092262 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304407D-01
MO Center= 1.3D+00, 3.8D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225922 9 C s 151 0.220793 6 C s
180 -0.181438 7 C s 267 -0.179369 10 C s
124 0.133372 5 C py 211 -0.127107 8 C py
120 0.094437 5 C py 35 0.093277 2 C s
207 -0.091110 8 C py 268 0.091197 10 C px
Vector 19 Occ=2.000000D+00 E=-5.786998D-01
MO Center= -4.9D-02, -1.5D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234172 3 C s 217 0.139074 8 C s
93 -0.138203 4 O s 123 -0.125573 5 C px
97 -0.123668 4 O s 122 -0.107541 5 C s
37 0.106802 2 C py 238 0.103735 9 C s
153 0.102658 6 C py 35 -0.101522 2 C s
Vector 20 Occ=2.000000D+00 E=-5.500051D-01
MO Center= -1.9D-01, -1.6D-01, 6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.215508 2 C s 37 -0.135905 2 C py
74 0.134492 3 C py 8 -0.122034 1 O py
73 0.112918 3 C px 66 0.109737 3 C py
130 -0.104844 5 C s 65 0.098832 3 C px
269 -0.098080 10 C py 362 0.096297 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144261D-01
MO Center= -3.4D-02, 1.5D-01, 4.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.143184 4 O px 97 -0.139038 4 O s
64 0.135464 3 C s 210 -0.128300 8 C px
151 -0.120173 6 C s 180 0.114463 7 C s
93 -0.110976 4 O s 66 0.108618 3 C py
8 -0.107845 1 O py 98 0.108113 4 O px
Vector 22 Occ=2.000000D+00 E=-4.853088D-01
MO Center= -1.6D+00, -1.1D+00, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.238054 2 C pz 34 0.167583 2 C pz
302 -0.160594 12 H s 67 0.144960 3 C pz
312 0.135245 13 H s 42 0.129869 2 C pz
9 0.123646 1 O pz 301 -0.113720 12 H s
96 0.111470 4 O pz 13 0.101610 1 O pz
Vector 23 Occ=2.000000D+00 E=-4.850552D-01
MO Center= -1.8D-01, 6.5D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214195 2 C s 97 0.159588 4 O s
130 -0.158003 5 C s 95 0.150766 4 O py
65 0.145901 3 C px 93 0.138455 4 O s
74 0.121037 3 C py 91 0.106983 4 O py
99 0.105033 4 O py 61 0.101886 3 C px
Vector 24 Occ=2.000000D+00 E=-4.753985D-01
MO Center= 2.5D-01, -1.7D-01, 2.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163534 5 C s 7 0.146034 1 O px
72 0.144295 3 C s 268 -0.135948 10 C px
36 -0.128535 2 C px 124 -0.127033 5 C py
182 0.114731 7 C py 43 -0.112940 2 C s
239 0.112933 9 C px 11 0.106561 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651949D-01
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.158020 9 C py 153 0.146299 6 C py
122 -0.141230 5 C s 236 0.111560 9 C py
181 -0.110779 7 C px 211 -0.110066 8 C py
94 0.104164 4 O px 209 0.104550 8 C s
149 0.102337 6 C py 182 -0.098780 7 C py
Vector 26 Occ=2.000000D+00 E=-4.489309D-01
MO Center= 1.4D+00, 4.9D-01, -8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156982 9 C px 152 0.151619 6 C px
322 -0.132624 14 H s 352 0.129320 17 H s
269 -0.128348 10 C py 182 -0.127402 7 C py
153 -0.123531 6 C py 235 0.109962 9 C px
240 -0.110087 9 C py 148 0.105859 6 C px
Vector 27 Occ=2.000000D+00 E=-4.326642D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173178 1 O px 94 -0.165104 4 O px
95 0.144326 4 O py 97 0.143868 4 O s
130 0.138106 5 C s 11 0.133567 1 O px
36 -0.130264 2 C px 66 -0.123868 3 C py
37 0.118644 2 C py 3 0.117876 1 O px
Vector 28 Occ=2.000000D+00 E=-4.106292D-01
MO Center= -3.4D-01, -6.5D-03, 8.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.180935 4 O pz 100 0.153945 4 O pz
125 0.153953 5 C pz 67 0.139345 3 C pz
92 0.123356 4 O pz 38 -0.118946 2 C pz
154 0.114736 6 C pz 270 0.111744 10 C pz
9 -0.100343 1 O pz 121 0.097966 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.878060D-01
MO Center= 1.4D+00, 4.0D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158158 8 C px 152 0.138857 6 C px
181 -0.136120 7 C px 342 0.135770 16 H s
239 -0.134022 9 C px 268 0.133280 10 C px
341 0.117297 16 H s 206 0.111014 8 C px
214 0.100879 8 C px 240 -0.100691 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806413D-01
MO Center= 5.3D-02, 3.9D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.248166 4 O pz 100 0.211740 4 O pz
92 0.169089 4 O pz 67 0.139159 3 C pz
212 -0.136974 8 C pz 241 -0.133334 9 C pz
183 -0.123032 7 C pz 270 -0.108294 10 C pz
63 0.094517 3 C pz 154 -0.092790 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717939D-01
MO Center= 8.8D-01, 3.7D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.137135 8 C py 124 0.127093 5 C py
322 -0.124853 14 H s 182 0.120630 7 C py
153 -0.118599 6 C py 240 0.115363 9 C py
8 0.110683 1 O py 269 -0.110517 10 C py
43 -0.109549 2 C s 352 -0.107939 17 H s
Vector 32 Occ=2.000000D+00 E=-3.565007D-01
MO Center= -1.9D+00, -8.7D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.269213 1 O py 12 0.215580 1 O py
4 0.187992 1 O py 10 -0.183198 1 O s
6 -0.136771 1 O s 94 0.133601 4 O px
7 0.131988 1 O px 66 0.132577 3 C py
11 0.120342 1 O px 98 0.116545 4 O px
Vector 33 Occ=2.000000D+00 E=-2.924721D-01
MO Center= -1.1D+00, -6.7D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.296624 1 O pz 13 0.274339 1 O pz
5 0.204114 1 O pz 212 0.129424 8 C pz
125 -0.124615 5 C pz 183 0.124163 7 C pz
303 0.112371 12 H s 96 0.111198 4 O pz
313 -0.111000 13 H s 270 -0.109397 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.847253D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.266076 4 O py 99 0.259200 4 O py
94 0.250088 4 O px 98 0.243712 4 O px
91 0.186428 4 O py 90 0.173728 4 O px
37 0.160415 2 C py 130 -0.145396 5 C s
123 0.133304 5 C px 217 -0.123958 8 C s
Vector 35 Occ=2.000000D+00 E=-2.811199D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.220301 6 C pz 241 -0.219506 9 C pz
245 -0.182408 9 C pz 158 0.179201 6 C pz
183 0.165602 7 C pz 270 -0.164324 10 C pz
150 0.144749 6 C pz 237 -0.144507 9 C pz
187 0.137643 7 C pz 274 -0.136489 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774249D-01
MO Center= -3.4D-01, -3.9D-01, 7.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.256775 1 O pz 13 0.240404 1 O pz
125 0.183268 5 C pz 5 0.176893 1 O pz
212 -0.172634 8 C pz 129 0.146465 5 C pz
216 -0.143672 8 C pz 121 0.118542 5 C pz
208 -0.113474 8 C pz 270 0.113416 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.274660D-02
MO Center= 9.5D-02, 2.7D-01, 3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.304337 5 C pz 71 0.298475 3 C pz
67 0.236165 3 C pz 216 0.234952 8 C pz
100 -0.224322 4 O pz 162 -0.213646 6 C pz
96 -0.202108 4 O pz 220 0.190650 8 C pz
278 -0.186735 10 C pz 212 0.178725 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.661679D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.477462 10 C pz 249 0.452721 9 C pz
191 -0.395637 7 C pz 162 0.360016 6 C pz
274 -0.314816 10 C pz 245 0.311512 9 C pz
158 0.302610 6 C pz 187 -0.303792 7 C pz
154 0.206872 6 C pz 183 -0.206778 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.633563D-02
MO Center= 2.3D+00, -6.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.962930 2 C s 131 4.540531 5 C px
217 3.929850 8 C s 130 3.062349 5 C s
159 -2.329515 6 C s 246 -2.163048 9 C s
354 -1.978483 17 H s 72 1.964729 3 C s
74 1.447738 3 C py 247 1.355646 9 C px
Vector 40 Occ=0.000000D+00 E=-6.933029D-04
MO Center= 1.7D+00, 1.5D-01, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.117612 2 C s 188 -2.363091 7 C s
344 2.295375 16 H s 334 1.943602 15 H s
218 -1.894174 8 C px 364 -1.732545 18 H s
277 -1.652675 10 C py 159 -1.427008 6 C s
131 1.252422 5 C px 247 1.232697 9 C px
Vector 41 Occ=0.000000D+00 E= 5.760009D-03
MO Center= 8.6D-01, 6.3D-01, -4.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.220882 9 C s 217 3.065450 8 C s
334 -2.461253 15 H s 354 2.343906 17 H s
324 -2.271634 14 H s 130 2.210407 5 C s
275 -2.097610 10 C s 190 1.996714 7 C py
160 -1.849204 6 C px 219 -1.828052 8 C py
Vector 42 Occ=0.000000D+00 E= 1.145220D-02
MO Center= 4.7D-01, 8.8D-02, 2.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.027788 13 H s 304 1.003000 12 H s
220 -0.754553 8 C pz 191 0.561173 7 C pz
46 0.486894 2 C pz 249 0.455987 9 C pz
71 0.401002 3 C pz 216 -0.311993 8 C pz
129 -0.282284 5 C pz 133 -0.270446 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.071326D-02
MO Center= -9.9D-02, -6.3D-02, 4.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.957415 18 H s 130 -3.490135 5 C s
277 3.218274 10 C py 334 3.028223 15 H s
344 -3.025323 16 H s 72 -2.877208 3 C s
246 2.798798 9 C s 218 2.412784 8 C px
131 -2.397885 5 C px 190 -2.248985 7 C py
Vector 44 Occ=0.000000D+00 E= 2.544934D-02
MO Center= -7.9D-02, -1.5D+00, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.578650 12 H s 314 -3.593055 13 H s
46 2.367225 2 C pz 75 -1.495778 3 C pz
133 1.020951 5 C pz 249 -0.595238 9 C pz
191 -0.342949 7 C pz 17 -0.246069 1 O pz
44 0.244099 2 C px 104 0.239215 4 O pz
Vector 45 Occ=0.000000D+00 E= 2.720612D-02
MO Center= 1.5D+00, 3.4D-01, -1.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.125352 5 C s 354 -4.755320 17 H s
324 -4.225903 14 H s 344 4.122682 16 H s
248 -4.090214 9 C py 218 -3.925419 8 C px
161 3.802377 6 C py 217 3.610890 8 C s
246 -3.357060 9 C s 43 -3.236179 2 C s
Vector 46 Occ=0.000000D+00 E= 3.956969D-02
MO Center= -1.9D-01, -1.4D-01, 6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.030368 9 C s 130 -9.014944 5 C s
72 -8.262481 3 C s 131 -8.128621 5 C px
161 -5.862390 6 C py 159 4.282864 6 C s
43 -4.068720 2 C s 188 3.970857 7 C s
275 3.897930 10 C s 73 -3.381007 3 C px
Vector 47 Occ=0.000000D+00 E= 5.194273D-02
MO Center= 9.9D-01, 1.4D+00, -4.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.057056 8 C s 130 11.924475 5 C s
188 -8.319160 7 C s 190 6.880813 7 C py
159 -6.265580 6 C s 334 -6.292036 15 H s
43 -5.206547 2 C s 218 -4.986443 8 C px
275 -4.986294 10 C s 324 4.971669 14 H s
Vector 48 Occ=0.000000D+00 E= 5.920406D-02
MO Center= 1.5D+00, 5.3D-01, -9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.586356 13 H s 304 -1.498348 12 H s
133 1.407016 5 C pz 75 -1.139330 3 C pz
220 -0.866442 8 C pz 162 -0.633686 6 C pz
278 -0.625386 10 C pz 249 0.267482 9 C pz
191 -0.244540 7 C pz 187 0.220398 7 C pz
Vector 49 Occ=0.000000D+00 E= 6.192878D-02
MO Center= -1.6D-03, -1.3D+00, 2.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.096937 2 C s 364 7.131429 18 H s
130 -5.796288 5 C s 354 -5.187453 17 H s
188 5.061150 7 C s 277 4.684010 10 C py
248 -4.208151 9 C py 72 -3.654733 3 C s
275 -3.388975 10 C s 74 2.666370 3 C py
Vector 50 Occ=0.000000D+00 E= 7.393047D-02
MO Center= -2.4D-01, -1.0D+00, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.400117 2 C s 131 16.871731 5 C px
246 -9.709267 9 C s 159 -8.818273 6 C s
74 8.359803 3 C py 45 6.349201 2 C py
73 6.191641 3 C px 188 -5.811642 7 C s
72 5.485903 3 C s 130 5.151375 5 C s
Vector 51 Occ=0.000000D+00 E= 7.744621D-02
MO Center= 1.0D+00, 3.8D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.382229 9 C pz 162 -1.361152 6 C pz
133 1.304117 5 C pz 75 -1.038169 3 C pz
314 0.742739 13 H s 304 -0.713696 12 H s
278 -0.682954 10 C pz 46 -0.469601 2 C pz
131 0.317230 5 C px 303 -0.233940 12 H s
Vector 52 Occ=0.000000D+00 E= 9.624073D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.007899 2 C s 131 15.613639 5 C px
217 14.003674 8 C s 130 11.859365 5 C s
159 -10.845599 6 C s 246 -9.028580 9 C s
73 7.501309 3 C px 72 7.410449 3 C s
188 -7.308628 7 C s 277 -5.970556 10 C py
Vector 53 Occ=0.000000D+00 E= 9.922619D-02
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.954916 8 C s 130 8.684725 5 C s
248 -7.945113 9 C py 275 -7.014253 10 C s
276 -4.682194 10 C px 73 -4.567578 3 C px
131 4.421638 5 C px 246 -4.412559 9 C s
160 -4.248682 6 C px 354 -4.123095 17 H s
Vector 54 Occ=0.000000D+00 E= 9.984085D-02
MO Center= 6.6D-01, -3.1D-02, -3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.203153 5 C pz 304 -2.059277 12 H s
278 -1.952917 10 C pz 191 1.919041 7 C pz
314 1.908474 13 H s 162 -1.728271 6 C pz
75 -1.702571 3 C pz 73 -0.431686 3 C px
276 -0.336582 10 C px 220 -0.310140 8 C pz
Vector 55 Occ=0.000000D+00 E= 1.036017D-01
MO Center= 9.0D-01, 7.0D-02, -4.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.880551 8 C s 159 -14.791958 6 C s
275 -12.582536 10 C s 130 9.404210 5 C s
218 -9.120108 8 C px 188 -8.859513 7 C s
131 8.001105 5 C px 344 7.423242 16 H s
43 6.592518 2 C s 246 -6.206825 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082075D-01
MO Center= 2.5D+00, 1.2D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.055727 3 C s 188 -6.828325 7 C s
218 -6.598101 8 C px 334 6.348498 15 H s
277 -6.032776 10 C py 130 5.980503 5 C s
43 5.762705 2 C s 344 5.778638 16 H s
190 -5.379217 7 C py 246 -4.886881 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141356D-01
MO Center= 1.7D-02, -1.6D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.540150 2 C pz 304 2.399553 12 H s
314 -2.328362 13 H s 220 1.733435 8 C pz
191 -1.404608 7 C pz 278 -1.091387 10 C pz
217 0.857632 8 C s 303 0.787803 12 H s
313 -0.759981 13 H s 130 0.465655 5 C s
Vector 58 Occ=0.000000D+00 E= 1.145166D-01
MO Center= 2.8D+00, 4.6D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.608909 5 C s 190 9.313885 7 C py
72 8.909368 3 C s 188 -8.620480 7 C s
354 8.471161 17 H s 132 7.760505 5 C py
334 -7.504926 15 H s 246 -7.357623 9 C s
277 -7.011994 10 C py 217 6.880789 8 C s
Vector 59 Occ=0.000000D+00 E= 1.187674D-01
MO Center= 1.1D+00, -1.2D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.338688 7 C s 246 -14.486808 9 C s
219 -11.672903 8 C py 364 9.887670 18 H s
277 8.601360 10 C py 275 -7.228709 10 C s
248 -6.944344 9 C py 324 -6.769302 14 H s
159 5.804427 6 C s 161 5.032907 6 C py
Vector 60 Occ=0.000000D+00 E= 1.264379D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.814496 9 C pz 220 3.625131 8 C pz
278 2.754700 10 C pz 191 -2.412526 7 C pz
162 1.421625 6 C pz 133 -1.352994 5 C pz
75 -0.523583 3 C pz 129 -0.499213 5 C pz
218 0.448589 8 C px 158 0.444345 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.282730D-01
MO Center= 9.7D-01, 3.7D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.543427 8 C s 188 -13.021792 7 C s
130 10.983365 5 C s 218 -9.136742 8 C px
159 -8.841784 6 C s 190 7.492411 7 C py
43 -7.103943 2 C s 246 6.591788 9 C s
73 -5.523385 3 C px 276 -5.265333 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302974D-01
MO Center= 4.7D-01, -1.1D+00, -1.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.448429 5 C s 217 20.335618 8 C s
43 -18.304769 2 C s 246 -14.655625 9 C s
248 -11.452937 9 C py 275 -10.803259 10 C s
218 -10.280447 8 C px 72 9.686423 3 C s
219 -7.963883 8 C py 131 7.762869 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391938D-01
MO Center= 6.8D-02, -5.7D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -5.326519 13 H s 304 5.258353 12 H s
133 4.718072 5 C pz 46 4.499555 2 C pz
75 -3.020591 3 C pz 162 -2.621667 6 C pz
217 -1.194939 8 C s 191 1.166699 7 C pz
249 -0.884464 9 C pz 275 0.546726 10 C s
Vector 64 Occ=0.000000D+00 E= 1.407893D-01
MO Center= 6.3D-02, 6.9D-01, 1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.764254 8 C s 275 -14.113287 10 C s
159 -12.843560 6 C s 190 10.282540 7 C py
161 -9.341874 6 C py 72 -8.389512 3 C s
189 -8.394567 7 C px 276 -7.946368 10 C px
73 -6.844984 3 C px 324 5.940993 14 H s
Vector 65 Occ=0.000000D+00 E= 1.487056D-01
MO Center= 3.4D-01, 1.4D+00, 1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.746001 2 C s 246 -21.735714 9 C s
74 16.488099 3 C py 131 15.573524 5 C px
73 14.669699 3 C px 188 13.735615 7 C s
161 13.609337 6 C py 190 -12.494900 7 C py
217 -12.279003 8 C s 324 -9.931489 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569416D-01
MO Center= 1.9D-01, -1.6D-02, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.133021 5 C pz 278 -4.454432 10 C pz
75 -3.291007 3 C pz 314 2.728618 13 H s
304 -2.639114 12 H s 191 -1.744664 7 C pz
249 1.436543 9 C pz 131 1.197364 5 C px
43 0.648878 2 C s 246 -0.620106 9 C s
Vector 67 Occ=0.000000D+00 E= 1.591124D-01
MO Center= -4.0D-01, -4.7D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.502292 2 C pz 304 5.707481 12 H s
314 -5.700551 13 H s 75 -3.869809 3 C pz
162 2.812824 6 C pz 249 1.358981 9 C pz
191 -1.281712 7 C pz 220 -0.705774 8 C pz
44 0.628569 2 C px 17 -0.485571 1 O pz
Vector 68 Occ=0.000000D+00 E= 1.624846D-01
MO Center= -6.7D-01, -1.1D+00, 9.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.090394 2 C s 246 -14.879430 9 C s
131 13.217624 5 C px 73 8.881882 3 C px
74 7.719134 3 C py 276 6.563377 10 C px
248 -6.249684 9 C py 354 -6.069109 17 H s
44 5.695482 2 C px 247 5.392567 9 C px
Vector 69 Occ=0.000000D+00 E= 1.659366D-01
MO Center= 1.1D+00, 8.9D-01, -7.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.706882 7 C s 246 -15.800517 9 C s
217 -13.228531 8 C s 43 13.030351 2 C s
219 -12.663700 8 C py 189 9.760804 7 C px
73 7.279965 3 C px 130 -6.975857 5 C s
74 6.135334 3 C py 334 -5.673085 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706648D-01
MO Center= 4.8D-01, -4.5D-02, -3.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.721535 5 C pz 162 -4.085648 6 C pz
191 4.007537 7 C pz 220 -3.938295 8 C pz
278 -3.297183 10 C pz 249 3.265746 9 C pz
303 1.564968 12 H s 313 -1.565890 13 H s
75 -1.335040 3 C pz 304 -1.030444 12 H s
Vector 71 Occ=0.000000D+00 E= 1.737020D-01
MO Center= 4.9D-01, 2.4D-01, -2.4D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -23.144131 9 C s 217 22.432537 8 C s
43 20.204303 2 C s 275 -16.021768 10 C s
188 15.742167 7 C s 74 13.107977 3 C py
247 -11.754452 9 C px 219 -10.554681 8 C py
159 -10.170350 6 C s 248 -8.977759 9 C py
Vector 72 Occ=0.000000D+00 E= 1.783932D-01
MO Center= 3.3D-01, -1.4D+00, 6.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.681734 8 C s 275 -17.849990 10 C s
159 -13.642473 6 C s 364 13.526681 18 H s
248 -12.082670 9 C py 218 -10.095820 8 C px
276 -9.567592 10 C px 277 9.053281 10 C py
130 8.996665 5 C s 354 -7.541801 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868769D-01
MO Center= -4.1D-01, 2.1D-01, 8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.760781 7 C s 130 42.795603 5 C s
72 32.272419 3 C s 43 -17.663422 2 C s
132 16.180827 5 C py 276 15.402036 10 C px
248 13.354791 9 C py 277 -11.270358 10 C py
160 10.629330 6 C px 131 10.548435 5 C px
Vector 74 Occ=0.000000D+00 E= 2.003457D-01
MO Center= 2.6D-01, 2.6D-01, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 45.246944 9 C s 188 -28.125170 7 C s
219 27.982364 8 C py 275 26.239383 10 C s
217 -22.867654 8 C s 248 20.126532 9 C py
189 -13.823127 7 C px 130 -12.192383 5 C s
247 12.023720 9 C px 72 -7.906464 3 C s
Vector 75 Occ=0.000000D+00 E= 2.090023D-01
MO Center= 6.7D-01, -9.4D-02, -1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.330768 5 C s 246 -59.547620 9 C s
72 44.259749 3 C s 131 27.157727 5 C px
43 -25.127558 2 C s 217 24.961751 8 C s
161 22.545377 6 C py 189 22.628303 7 C px
219 -21.922033 8 C py 275 -18.601113 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151572D-01
MO Center= 1.3D+00, 1.1D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.406849 8 C s 159 -23.332079 6 C s
275 -16.252429 10 C s 189 -13.866014 7 C px
72 -12.902802 3 C s 188 -11.402675 7 C s
43 10.763829 2 C s 218 -8.134898 8 C px
246 8.156456 9 C s 190 6.441802 7 C py
Vector 77 Occ=0.000000D+00 E= 2.206024D-01
MO Center= 8.8D-03, -8.2D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.669349 8 C s 159 -6.308992 6 C s
131 6.132984 5 C px 278 -5.836643 10 C pz
43 5.239061 2 C s 249 4.935136 9 C pz
188 -4.799838 7 C s 130 4.229489 5 C s
162 -4.233722 6 C pz 191 4.166338 7 C pz
Vector 78 Occ=0.000000D+00 E= 2.207939D-01
MO Center= -9.4D-02, -2.8D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.131038 8 C s 159 -44.386547 6 C s
131 36.776700 5 C px 188 -35.234669 7 C s
43 31.157231 2 C s 130 30.696653 5 C s
275 -29.065266 10 C s 190 15.573629 7 C py
218 -14.473482 8 C px 132 13.896578 5 C py
Vector 79 Occ=0.000000D+00 E= 2.256304D-01
MO Center= -1.7D-01, -2.5D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.712966 2 C s 131 36.298344 5 C px
74 29.151586 3 C py 188 -28.112172 7 C s
159 -27.466189 6 C s 73 22.314676 3 C px
247 17.858745 9 C px 219 16.582143 8 C py
72 14.411331 3 C s 276 13.290738 10 C px
Vector 80 Occ=0.000000D+00 E= 2.351710D-01
MO Center= 5.0D-02, 1.2D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.119165 5 C s 246 -19.896805 9 C s
72 19.169019 3 C s 43 -18.582969 2 C s
189 13.970512 7 C px 74 -12.424103 3 C py
217 -12.414895 8 C s 131 9.342297 5 C px
219 -9.380918 8 C py 73 -8.785221 3 C px
Vector 81 Occ=0.000000D+00 E= 2.623256D-01
MO Center= 7.9D-01, 6.1D-01, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.793743 8 C s 275 -21.656947 10 C s
219 -14.079884 8 C py 190 13.298795 7 C py
247 -12.838604 9 C px 188 12.755857 7 C s
248 -12.329838 9 C py 246 -12.238277 9 C s
160 -10.333655 6 C px 72 -8.542507 3 C s
Vector 82 Occ=0.000000D+00 E= 2.657416D-01
MO Center= 1.2D+00, 1.8D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.631899 7 C s 246 -28.060540 9 C s
219 -23.892013 8 C py 159 17.916424 6 C s
277 15.688267 10 C py 218 14.470262 8 C px
248 -14.477027 9 C py 247 -14.343473 9 C px
189 13.715919 7 C px 130 -13.418666 5 C s
Vector 83 Occ=0.000000D+00 E= 2.713502D-01
MO Center= 8.9D-02, 2.6D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.346983 7 C s 246 -34.676802 9 C s
43 23.384585 2 C s 219 -22.811924 8 C py
217 -18.951207 8 C s 189 16.198557 7 C px
130 -15.748739 5 C s 159 11.411932 6 C s
74 8.843602 3 C py 132 -8.787405 5 C py
Vector 84 Occ=0.000000D+00 E= 2.762365D-01
MO Center= -4.9D-01, -6.6D-01, 9.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.400526 8 C s 72 -32.860075 3 C s
276 -25.196889 10 C px 73 -23.217454 3 C px
188 23.079799 7 C s 248 -22.870179 9 C py
246 21.883399 9 C s 161 -21.444156 6 C py
275 -19.555278 10 C s 131 -18.101709 5 C px
Vector 85 Occ=0.000000D+00 E= 2.827370D-01
MO Center= -2.0D+00, 1.2D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.251788 5 C pz 46 -4.119375 2 C pz
314 4.057279 13 H s 304 -3.835014 12 H s
162 -3.351636 6 C pz 278 -2.690274 10 C pz
75 -2.347042 3 C pz 104 2.067796 4 O pz
191 1.865788 7 C pz 246 -1.764666 9 C s
Vector 86 Occ=0.000000D+00 E= 2.844782D-01
MO Center= 9.2D-01, 2.8D-01, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.710117 5 C s 43 -23.842976 2 C s
246 -23.046621 9 C s 72 20.181488 3 C s
217 18.568588 8 C s 161 14.870856 6 C py
218 -12.961478 8 C px 188 -11.754466 7 C s
275 -11.059546 10 C s 219 -10.654878 8 C py
Vector 87 Occ=0.000000D+00 E= 2.892018D-01
MO Center= 1.1D+00, -1.7D-02, -6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.230018 2 C s 188 -15.427856 7 C s
247 15.178185 9 C px 159 -14.393935 6 C s
73 13.435886 3 C px 276 11.220945 10 C px
72 10.094401 3 C s 160 10.111399 6 C px
218 -9.201204 8 C px 354 -9.106573 17 H s
Vector 88 Occ=0.000000D+00 E= 3.023507D-01
MO Center= -1.4D+00, -7.5D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.168274 2 C s 217 -43.188817 8 C s
73 25.163566 3 C px 276 24.237310 10 C px
74 22.058413 3 C py 246 -19.398925 9 C s
72 19.158317 3 C s 131 18.555480 5 C px
160 13.465823 6 C px 275 13.318780 10 C s
Vector 89 Occ=0.000000D+00 E= 3.128735D-01
MO Center= -1.2D+00, -8.3D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 32.103225 9 C s 43 -25.682525 2 C s
72 -19.043422 3 C s 131 -17.821664 5 C px
276 -12.659871 10 C px 161 -10.425937 6 C py
130 -9.832644 5 C s 73 -9.618615 3 C px
74 -9.407005 3 C py 219 9.055765 8 C py
Vector 90 Occ=0.000000D+00 E= 3.144268D-01
MO Center= -2.6D+00, -9.0D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.562749 2 C pz 75 -5.614844 3 C pz
314 -5.566148 13 H s 304 5.481348 12 H s
17 -2.742111 1 O pz 104 2.079680 4 O pz
313 -1.696462 13 H s 303 1.511775 12 H s
42 1.435197 2 C pz 73 -1.144918 3 C px
Vector 91 Occ=0.000000D+00 E= 3.188323D-01
MO Center= 5.3D-01, 6.5D-01, -1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.028774 5 C s 43 23.494857 2 C s
188 22.707863 7 C s 74 20.593023 3 C py
190 -14.398286 7 C py 132 -14.251033 5 C py
72 -11.946062 3 C s 248 -11.231524 9 C py
218 10.697337 8 C px 73 8.665765 3 C px
Vector 92 Occ=0.000000D+00 E= 3.243319D-01
MO Center= -7.5D-01, -2.4D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.223192 5 C s 131 16.863432 5 C px
72 16.018692 3 C s 188 -15.881236 7 C s
246 -15.433171 9 C s 74 11.855491 3 C py
159 -9.329955 6 C s 161 8.470343 6 C py
276 7.768408 10 C px 160 7.432179 6 C px
Vector 93 Occ=0.000000D+00 E= 3.329197D-01
MO Center= 1.2D+00, 7.3D-01, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.075699 7 C s 248 -23.256028 9 C py
246 -21.716425 9 C s 275 -14.419393 10 C s
190 -14.162564 7 C py 219 -13.478773 8 C py
277 13.141283 10 C py 217 11.808747 8 C s
161 11.614384 6 C py 160 -10.978951 6 C px
Vector 94 Occ=0.000000D+00 E= 3.389272D-01
MO Center= 8.7D-01, 7.9D-01, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.781920 8 C s 159 -24.278584 6 C s
218 -21.088089 8 C px 275 -20.644083 10 C s
72 -18.459793 3 C s 276 -17.599639 10 C px
43 12.588517 2 C s 160 -12.471751 6 C px
190 11.727761 7 C py 189 -10.277838 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524083D-01
MO Center= -1.0D-01, 1.5D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.740585 2 C s 74 26.112093 3 C py
217 -24.648473 8 C s 130 -22.972973 5 C s
73 20.916591 3 C px 132 -14.442684 5 C py
161 14.391556 6 C py 276 13.831146 10 C px
190 -13.337268 7 C py 188 12.770386 7 C s
Vector 96 Occ=0.000000D+00 E= 3.690511D-01
MO Center= -1.3D+00, -7.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.529714 8 C s 72 -25.197253 3 C s
276 -19.297509 10 C px 43 -17.338909 2 C s
74 -17.266861 3 C py 160 -16.628141 6 C px
73 -16.398310 3 C px 275 -14.868815 10 C s
188 13.076950 7 C s 246 12.591225 9 C s
Vector 97 Occ=0.000000D+00 E= 3.761256D-01
MO Center= 5.0D-02, -8.3D-02, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.369720 8 C s 159 -10.219208 6 C s
190 7.737370 7 C py 275 -7.270865 10 C s
276 -6.976992 10 C px 188 -6.898199 7 C s
130 6.568089 5 C s 131 6.378436 5 C px
248 -5.853610 9 C py 68 5.644549 3 C s
Vector 98 Occ=0.000000D+00 E= 4.032429D-01
MO Center= -2.5D-01, -1.4D-02, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.520062 5 C s 246 -29.723373 9 C s
72 21.895851 3 C s 131 20.667201 5 C px
217 15.924209 8 C s 188 -13.318707 7 C s
159 -12.752759 6 C s 14 11.024908 1 O s
161 10.458671 6 C py 73 10.124435 3 C px
Vector 99 Occ=0.000000D+00 E= 4.108124D-01
MO Center= -4.5D-02, -4.4D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.505576 2 C s 131 23.200720 5 C px
217 14.149453 8 C s 74 14.035318 3 C py
159 -13.653144 6 C s 246 -12.632869 9 C s
14 -10.428687 1 O s 364 9.496624 18 H s
271 -8.828458 10 C s 275 -8.703546 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145590D-01
MO Center= -1.4D+00, -1.6D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.148069 2 C s 130 -33.409548 5 C s
72 -24.247057 3 C s 188 17.212835 7 C s
246 12.565302 9 C s 161 -12.158359 6 C py
74 12.061991 3 C py 73 10.769592 3 C px
189 -8.863863 7 C px 160 -8.377520 6 C px
Vector 101 Occ=0.000000D+00 E= 4.356986D-01
MO Center= 1.5D+00, 5.0D-01, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.398330 7 C s 72 9.975698 3 C s
217 -9.890997 8 C s 130 7.325386 5 C s
275 6.972600 10 C s 276 6.780657 10 C px
242 -5.973039 9 C s 160 5.840121 6 C px
155 4.710552 6 C s 248 4.655257 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370873D-01
MO Center= 1.9D+00, 5.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.604873 2 C s 217 -13.825384 8 C s
276 11.114710 10 C px 74 9.137081 3 C py
131 8.136497 5 C px 73 7.647940 3 C px
246 -7.650905 9 C s 72 6.473547 3 C s
218 6.039458 8 C px 160 5.643262 6 C px
Vector 103 Occ=0.000000D+00 E= 4.400857D-01
MO Center= 1.1D+00, 3.6D-01, -7.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.069698 5 C pz 75 -1.191173 3 C pz
278 -1.196925 10 C pz 217 -1.103899 8 C s
162 -0.921793 6 C pz 72 0.694364 3 C s
42 -0.673879 2 C pz 276 0.608716 10 C px
71 0.568790 3 C pz 275 0.462764 10 C s
Vector 104 Occ=0.000000D+00 E= 4.572868D-01
MO Center= 3.1D-01, 1.6D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.790662 8 C s 131 11.113684 5 C px
246 -9.582405 9 C s 101 7.274901 4 O s
275 -6.561434 10 C s 132 6.389571 5 C py
130 6.252902 5 C s 74 -6.111212 3 C py
14 -5.450824 1 O s 155 -5.477756 6 C s
Vector 105 Occ=0.000000D+00 E= 4.671389D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.527465 2 C pz 304 3.865442 12 H s
314 -3.844432 13 H s 313 -2.719567 13 H s
303 2.556441 12 H s 75 -1.776266 3 C pz
278 1.288466 10 C pz 17 -1.157795 1 O pz
249 -0.873420 9 C pz 302 -0.828286 12 H s
Vector 106 Occ=0.000000D+00 E= 4.731488D-01
MO Center= 7.7D-02, 3.2D-02, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.343241 5 C s 43 14.975661 2 C s
246 13.711965 9 C s 72 -12.092247 3 C s
189 -7.785624 7 C px 161 -7.048004 6 C py
219 6.919866 8 C py 184 -5.639607 7 C s
68 5.534299 3 C s 74 5.067478 3 C py
Vector 107 Occ=0.000000D+00 E= 4.848387D-01
MO Center= 6.0D-01, 4.9D-01, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.082709 5 C s 43 -24.531590 2 C s
72 21.106729 3 C s 188 -16.537619 7 C s
246 -10.146380 9 C s 160 9.581953 6 C px
189 9.296574 7 C px 74 -7.954965 3 C py
277 -7.708559 10 C py 161 6.607562 6 C py
Vector 108 Occ=0.000000D+00 E= 4.934194D-01
MO Center= 8.9D-02, 3.9D-02, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.803771 8 C s 43 -17.048702 2 C s
275 -15.790250 10 C s 131 -11.596884 5 C px
74 -11.100133 3 C py 68 -10.663913 3 C s
248 -10.594044 9 C py 276 -10.445326 10 C px
72 -8.248531 3 C s 271 7.701528 10 C s
Vector 109 Occ=0.000000D+00 E= 5.008604D-01
MO Center= -2.3D-01, -8.6D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.892592 8 C s 278 1.418113 10 C pz
188 1.295574 7 C s 242 1.048681 9 C s
271 -1.030779 10 C s 247 -0.931319 9 C px
39 0.847705 2 C s 274 -0.848294 10 C pz
314 -0.806420 13 H s 275 -0.793015 10 C s
Vector 110 Occ=0.000000D+00 E= 5.026253D-01
MO Center= 1.2D+00, -2.7D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.211395 10 C s 242 9.469664 9 C s
246 -8.499093 9 C s 188 4.828231 7 C s
218 4.803582 8 C px 132 -4.706298 5 C py
74 4.637048 3 C py 213 -4.291533 8 C s
190 -4.179164 7 C py 161 3.998805 6 C py
Vector 111 Occ=0.000000D+00 E= 5.147487D-01
MO Center= 8.5D-01, 6.0D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.689407 7 C s 43 17.291997 2 C s
130 -14.234433 5 C s 74 9.400136 3 C py
184 -7.424615 7 C s 132 -7.160260 5 C py
213 7.145680 8 C s 248 -7.077430 9 C py
246 -6.533069 9 C s 219 -5.952476 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156804D-01
MO Center= 2.3D+00, 4.4D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.304855 7 C s 43 3.509606 2 C s
130 -2.864675 5 C s 74 1.780617 3 C py
248 -1.485740 9 C py 184 -1.455126 7 C s
213 1.408728 8 C s 46 1.366058 2 C pz
314 -1.360131 13 H s 132 -1.293773 5 C py
Vector 113 Occ=0.000000D+00 E= 5.193753D-01
MO Center= -7.3D-01, -1.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.959362 8 C s 188 -12.937749 7 C s
39 11.718302 2 C s 130 11.203209 5 C s
131 8.899185 5 C px 132 8.624326 5 C py
74 -6.791561 3 C py 73 -6.725783 3 C px
246 5.907058 9 C s 160 -5.533355 6 C px
Vector 114 Occ=0.000000D+00 E= 5.256830D-01
MO Center= 1.1D+00, 5.1D-01, -6.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.499728 5 C pz 43 -1.161799 2 C s
217 0.979956 8 C s 191 0.931470 7 C pz
187 -0.871731 7 C pz 74 -0.829283 3 C py
303 -0.727127 12 H s 42 -0.687853 2 C pz
313 0.678555 13 H s 245 0.658413 9 C pz
Vector 115 Occ=0.000000D+00 E= 5.597839D-01
MO Center= -2.0D-01, -6.4D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -3.160116 13 H s 42 2.930614 2 C pz
46 2.923454 2 C pz 75 -2.854640 3 C pz
303 2.585179 12 H s 43 1.572287 2 C s
304 1.231357 12 H s 278 1.148879 10 C pz
162 1.004804 6 C pz 314 -0.994695 13 H s
Vector 116 Occ=0.000000D+00 E= 5.614152D-01
MO Center= -3.8D-01, -5.8D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.957651 2 C s 188 9.082581 7 C s
130 -7.329575 5 C s 217 6.622366 8 C s
72 -6.480870 3 C s 39 6.160671 2 C s
160 -5.975255 6 C px 68 5.370241 3 C s
155 -4.835993 6 C s 184 4.578251 7 C s
Vector 117 Occ=0.000000D+00 E= 5.712913D-01
MO Center= 2.6D-01, 9.0D-02, 1.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.603653 5 C pz 304 2.051476 12 H s
46 1.993339 2 C pz 314 -1.937411 13 H s
75 -1.821541 3 C pz 42 -1.564267 2 C pz
278 -1.363312 10 C pz 249 1.336692 9 C pz
158 -0.988448 6 C pz 245 -0.908100 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.846672D-01
MO Center= -7.1D-01, -1.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.723769 9 C s 72 20.899901 3 C s
217 -19.964084 8 C s 43 -17.812047 2 C s
130 17.129438 5 C s 159 14.174820 6 C s
189 14.059625 7 C px 161 11.940481 6 C py
219 -10.341586 8 C py 190 -8.934847 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918709D-01
MO Center= 1.1D+00, 3.7D-01, -7.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.262198 2 C pz 133 1.788649 5 C pz
220 1.657231 8 C pz 216 -1.533250 8 C pz
313 -1.208381 13 H s 303 1.146803 12 H s
71 -1.086969 3 C pz 191 -1.067054 7 C pz
249 -1.041657 9 C pz 187 1.002495 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068428D-01
MO Center= 1.3D+00, 1.5D-01, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.303286 8 C s 43 -18.157751 2 C s
213 -13.726703 8 C s 242 11.838876 9 C s
276 -11.319206 10 C px 275 -10.333649 10 C s
184 8.942619 7 C s 248 -8.582808 9 C py
72 -8.212017 3 C s 271 -8.072035 10 C s
Vector 121 Occ=0.000000D+00 E= 6.090653D-01
MO Center= 7.6D-01, 1.1D-02, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.252733 8 C s 213 -3.412245 8 C s
275 -3.100639 10 C s 242 2.946937 9 C s
43 -2.604193 2 C s 130 2.554060 5 C s
248 -2.016767 9 C py 159 -1.930223 6 C s
42 1.777741 2 C pz 184 1.740249 7 C s
Vector 122 Occ=0.000000D+00 E= 6.165450D-01
MO Center= -1.3D+00, -1.1D+00, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.107340 9 C s 72 -19.513959 3 C s
130 -18.818730 5 C s 131 -17.144424 5 C px
43 -13.565654 2 C s 73 -13.204957 3 C px
159 11.909020 6 C s 161 -11.162707 6 C py
74 -10.710882 3 C py 276 -10.358556 10 C px
Vector 123 Occ=0.000000D+00 E= 6.205914D-01
MO Center= 1.1D+00, 2.2D-01, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.609732 8 C s 131 16.123326 5 C px
159 -16.021313 6 C s 130 15.933929 5 C s
275 -14.366439 10 C s 68 12.163383 3 C s
188 -12.223665 7 C s 248 -11.237083 9 C py
242 9.926527 9 C s 276 -8.035785 10 C px
Vector 124 Occ=0.000000D+00 E= 6.278995D-01
MO Center= 5.9D-01, -4.0D-01, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.004550 2 C s 39 13.514025 2 C s
217 -12.073982 8 C s 74 11.728078 3 C py
73 11.387203 3 C px 184 -9.615398 7 C s
130 -9.305550 5 C s 277 -8.371916 10 C py
247 7.721275 9 C px 242 7.193912 9 C s
Vector 125 Occ=0.000000D+00 E= 6.287236D-01
MO Center= 6.7D-02, -2.7D-01, 7.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.409843 2 C s 39 2.448574 2 C s
73 2.094479 3 C px 74 2.076372 3 C py
42 1.894702 2 C pz 159 -1.802161 6 C s
313 -1.464153 13 H s 277 -1.373719 10 C py
213 -1.337130 8 C s 71 -1.234104 3 C pz
Vector 126 Occ=0.000000D+00 E= 6.327220D-01
MO Center= 1.2D+00, 2.8D-01, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.899092 2 C s 159 -24.436363 6 C s
217 24.220064 8 C s 131 16.068485 5 C px
188 -16.027002 7 C s 213 -15.444336 8 C s
275 -11.714831 10 C s 39 11.636702 2 C s
74 11.610270 3 C py 246 -11.058849 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396496D-01
MO Center= 1.0D+00, 3.9D-01, -3.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.384132 5 C pz 278 -2.972236 10 C pz
162 -2.835040 6 C pz 249 2.589840 9 C pz
220 -2.447976 8 C pz 191 2.380781 7 C pz
188 1.655696 7 C s 129 -1.607808 5 C pz
158 1.499679 6 C pz 246 -1.472289 9 C s
Vector 128 Occ=0.000000D+00 E= 6.424345D-01
MO Center= 1.3D+00, 2.8D-01, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.678546 7 C s 219 -16.308334 8 C py
247 -14.647658 9 C px 130 -13.197193 5 C s
246 -11.218393 9 C s 72 -10.812430 3 C s
159 10.434053 6 C s 155 9.150435 6 C s
275 -9.001052 10 C s 277 8.244253 10 C py
Vector 129 Occ=0.000000D+00 E= 6.600572D-01
MO Center= 1.4D-01, -2.3D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.643727 2 C s 131 18.580953 5 C px
159 -11.311891 6 C s 74 9.205426 3 C py
68 -9.083242 3 C s 73 8.411937 3 C px
246 -7.520228 9 C s 213 7.319089 8 C s
39 6.862139 2 C s 184 6.813285 7 C s
Vector 130 Occ=0.000000D+00 E= 6.636616D-01
MO Center= 1.1D+00, 3.4D-01, -7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.077803 5 C s 217 1.894753 8 C s
188 -1.708240 7 C s 129 1.153717 5 C pz
159 -1.063156 6 C s 190 1.065461 7 C py
133 -1.022966 5 C pz 46 1.009786 2 C pz
132 0.911292 5 C py 71 -0.888220 3 C pz
Vector 131 Occ=0.000000D+00 E= 6.714809D-01
MO Center= 9.9D-01, 4.0D-01, -1.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.998301 8 C s 130 17.832614 5 C s
188 -9.665959 7 C s 275 -9.292470 10 C s
218 -8.696953 8 C px 131 8.234733 5 C px
159 -8.031922 6 C s 246 -7.806517 9 C s
43 -6.989450 2 C s 72 6.092555 3 C s
Vector 132 Occ=0.000000D+00 E= 6.716550D-01
MO Center= 1.5D+00, 1.1D+00, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 51.918499 8 C s 130 45.756980 5 C s
188 -26.231808 7 C s 218 -21.969406 8 C px
275 -21.942020 10 C s 43 -21.385119 2 C s
131 19.141953 5 C px 159 -19.141536 6 C s
246 -17.109451 9 C s 72 15.417782 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754411D-01
MO Center= 9.0D-01, 1.3D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.375286 8 C s 246 -11.870537 9 C s
242 11.273412 9 C s 248 -11.032708 9 C py
275 -10.657597 10 C s 184 -9.120405 7 C s
131 8.124785 5 C px 130 7.305965 5 C s
276 -6.740682 10 C px 219 -6.497555 8 C py
Vector 134 Occ=0.000000D+00 E= 6.776589D-01
MO Center= 8.9D-01, 9.0D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.488362 9 C s 43 -22.794511 2 C s
188 -22.828245 7 C s 190 19.661326 7 C py
161 -17.427115 6 C py 248 15.115152 9 C py
132 13.348569 5 C py 74 -13.138170 3 C py
277 -12.895495 10 C py 131 -10.212882 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915347D-01
MO Center= 6.0D-01, 1.7D-01, -6.1D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.299102 3 C pz 43 1.112678 2 C s
42 -0.866533 2 C pz 129 -0.671673 5 C pz
55 -0.547410 2 C dxz 246 -0.538931 9 C s
231 -0.535530 8 C dyz 312 0.490944 13 H s
302 -0.478206 12 H s 200 -0.463665 7 C dxz
Vector 136 Occ=0.000000D+00 E= 7.074651D-01
MO Center= 2.6D-01, 1.8D-01, 1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.254610 2 C s 74 11.958505 3 C py
271 -8.647253 10 C s 131 8.288127 5 C px
155 8.131293 6 C s 159 -7.936943 6 C s
73 7.348161 3 C px 130 -5.986275 5 C s
132 -5.628388 5 C py 126 -5.558878 5 C s
Vector 137 Occ=0.000000D+00 E= 7.147920D-01
MO Center= 6.0D-01, 9.9D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.709582 9 C s 131 -11.836408 5 C px
126 9.507717 5 C s 39 -9.335167 2 C s
242 -8.255570 9 C s 72 -7.279059 3 C s
43 -7.167452 2 C s 248 6.435963 9 C py
130 -6.121519 5 C s 155 5.899849 6 C s
Vector 138 Occ=0.000000D+00 E= 7.313348D-01
MO Center= -2.9D-01, -2.0D-01, 6.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.349675 3 C s 126 -14.584501 5 C s
39 -10.388856 2 C s 271 10.172012 10 C s
188 -7.824856 7 C s 217 7.395130 8 C s
14 7.298843 1 O s 184 6.476166 7 C s
130 6.322877 5 C s 213 -5.365314 8 C s
Vector 139 Occ=0.000000D+00 E= 7.422490D-01
MO Center= 5.9D-01, 1.6D-01, -5.8D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.756649 2 C pz 129 1.667439 5 C pz
42 1.571400 2 C pz 133 -1.482415 5 C pz
71 -1.328215 3 C pz 314 -1.256866 13 H s
304 1.216738 12 H s 313 -1.131581 13 H s
303 1.120399 12 H s 278 1.099476 10 C pz
Vector 140 Occ=0.000000D+00 E= 7.666970D-01
MO Center= 8.4D-02, 6.5D-02, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.252026 2 C pz 246 1.207993 9 C s
71 -1.143708 3 C pz 43 -0.933958 2 C s
274 -0.720589 10 C pz 217 0.703220 8 C s
187 -0.664156 7 C pz 155 -0.609678 6 C s
74 -0.583568 3 C py 73 -0.572810 3 C px
Vector 141 Occ=0.000000D+00 E= 7.711688D-01
MO Center= 1.6D+00, 5.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.228380 6 C s 184 -13.997175 7 C s
271 13.857455 10 C s 126 -12.811181 5 C s
213 11.589203 8 C s 242 -11.302158 9 C s
218 -5.314918 8 C px 127 -5.152150 5 C px
214 -4.962241 8 C px 275 -4.917984 10 C s
Vector 142 Occ=0.000000D+00 E= 7.789859D-01
MO Center= 1.4D+00, 2.2D-01, -9.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.809860 9 C s 188 -12.878663 7 C s
39 9.448631 2 C s 215 -8.245493 8 C py
217 7.919606 8 C s 242 -7.705625 9 C s
185 7.579134 7 C px 219 7.584300 8 C py
190 7.138500 7 C py 43 -6.604922 2 C s
Vector 143 Occ=0.000000D+00 E= 7.913352D-01
MO Center= 8.5D-01, 2.0D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -14.996556 8 C s 72 14.391161 3 C s
130 11.247729 5 C s 39 -11.119712 2 C s
188 -10.093487 7 C s 276 8.986462 10 C px
161 7.630270 6 C py 246 -7.313898 9 C s
275 6.818635 10 C s 160 6.653795 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004807D-01
MO Center= -5.2D-01, -2.0D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.059616 8 C s 71 0.944311 3 C pz
129 -0.933803 5 C pz 133 0.821629 5 C pz
72 -0.810762 3 C s 188 0.740399 7 C s
245 -0.710655 9 C pz 43 -0.693167 2 C s
276 -0.642868 10 C px 42 -0.625622 2 C pz
Vector 145 Occ=0.000000D+00 E= 8.110509D-01
MO Center= -3.2D-01, 2.8D-02, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.443546 2 C s 39 9.943422 2 C s
217 7.439027 8 C s 74 -6.809929 3 C py
271 6.385197 10 C s 70 5.666825 3 C py
188 5.686741 7 C s 73 -5.593116 3 C px
185 -4.726739 7 C px 276 -4.665599 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513118D-01
MO Center= -3.9D-02, -3.3D-01, 5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.793995 5 C py 272 -8.955446 10 C px
43 8.812095 2 C s 39 8.177378 2 C s
130 -8.084206 5 C s 155 -7.358852 6 C s
14 -5.675888 1 O s 242 5.536116 9 C s
156 5.380427 6 C px 188 4.842820 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663917D-01
MO Center= 7.4D-01, -6.6D-02, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.296770 8 C s 126 19.468440 5 C s
39 18.220848 2 C s 68 -15.345799 3 C s
43 -9.979417 2 C s 276 -9.907643 10 C px
73 -8.979851 3 C px 74 -8.087265 3 C py
160 -7.077026 6 C px 248 -7.055747 9 C py
Vector 148 Occ=0.000000D+00 E= 9.245598D-01
MO Center= 1.1D-01, -4.3D-01, 3.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.156232 5 C pz 86 0.955915 3 C dyz
274 0.959009 10 C pz 278 -0.931727 10 C pz
245 -0.829799 9 C pz 129 -0.807499 5 C pz
84 0.680908 3 C dxz 360 0.647120 17 H pz
289 0.543736 10 C dyz 158 -0.537751 6 C pz
Vector 149 Occ=0.000000D+00 E= 9.339824D-01
MO Center= 1.4D+00, 5.1D-01, -9.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.158066 10 C s 155 -9.848975 6 C s
128 7.662629 5 C py 273 7.591200 10 C py
186 -7.465285 7 C py 157 7.296949 6 C py
244 -5.682181 9 C py 242 -5.106566 9 C s
246 -5.019364 9 C s 184 4.941563 7 C s
Vector 150 Occ=0.000000D+00 E= 9.418486D-01
MO Center= -4.1D-01, -2.8D-01, 9.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.927534 5 C py 155 -12.200048 6 C s
271 11.982139 10 C s 70 -7.634180 3 C py
217 -6.565378 8 C s 246 -6.129978 9 C s
72 5.887799 3 C s 101 5.751172 4 O s
131 5.289987 5 C px 39 -5.043231 2 C s
Vector 151 Occ=0.000000D+00 E= 9.432403D-01
MO Center= 7.8D-01, -3.5D-02, -4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.760254 5 C py 155 -1.529341 6 C s
271 1.472699 10 C s 46 1.366578 2 C pz
274 -1.227471 10 C pz 304 1.208742 12 H s
42 1.185800 2 C pz 314 -1.027282 13 H s
70 -0.841358 3 C py 258 -0.795697 9 C dxz
Vector 152 Occ=0.000000D+00 E= 9.565442D-01
MO Center= 1.2D-02, 2.6D-02, 3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.700703 5 C s 246 -11.784535 9 C s
131 10.423816 5 C px 72 9.550630 3 C s
68 -8.060962 3 C s 188 -7.318037 7 C s
127 -7.098325 5 C px 242 -6.386528 9 C s
271 5.404465 10 C s 69 -5.245757 3 C px
Vector 153 Occ=0.000000D+00 E= 9.840480D-01
MO Center= 5.4D-03, -1.7D-01, 4.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.919645 10 C s 213 8.076665 8 C s
242 -6.993044 9 C s 188 -6.739351 7 C s
126 6.313280 5 C s 128 6.185167 5 C py
39 -5.570017 2 C s 214 -5.421302 8 C px
277 -4.851460 10 C py 132 4.369462 5 C py
Vector 154 Occ=0.000000D+00 E= 9.970863D-01
MO Center= -3.5D-01, -7.1D-01, 6.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.189692 2 C pz 71 -1.255955 3 C pz
129 0.919584 5 C pz 158 -0.915073 6 C pz
245 0.896064 9 C pz 187 0.888992 7 C pz
216 -0.879417 8 C pz 313 -0.883003 13 H s
303 0.875543 12 H s 86 0.785337 3 C dyz
Vector 155 Occ=0.000000D+00 E= 1.003794D+00
MO Center= 1.8D-01, -2.7D-02, 3.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.458482 5 C px 43 6.371631 2 C s
39 6.198856 2 C s 68 -5.886564 3 C s
132 5.822590 5 C py 242 5.775478 9 C s
213 -4.987970 8 C s 155 -4.638089 6 C s
188 -4.312756 7 C s 276 4.226496 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007672D+00
MO Center= 9.2D-01, 2.6D-01, -4.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.918065 5 C pz 158 -1.353766 6 C pz
216 1.249675 8 C pz 287 1.026986 10 C dxz
245 -0.962026 9 C pz 200 -0.933154 7 C dxz
173 0.867094 6 C dyz 55 -0.631274 2 C dxz
71 -0.627961 3 C pz 260 -0.621907 9 C dyz
Vector 157 Occ=0.000000D+00 E= 1.038745D+00
MO Center= 2.2D-01, 5.4D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.243408 2 C s 43 6.906577 2 C s
128 -6.562365 5 C py 70 5.724319 3 C py
127 5.408545 5 C px 155 5.221432 6 C s
271 -5.216436 10 C s 246 -4.647315 9 C s
72 4.599919 3 C s 73 4.265823 3 C px
Vector 158 Occ=0.000000D+00 E= 1.039189D+00
MO Center= -4.7D-01, 1.6D-01, 7.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.999996 2 C s 43 8.478061 2 C s
128 -8.184370 5 C py 70 7.147704 3 C py
127 6.864661 5 C px 271 -6.603533 10 C s
155 6.419657 6 C s 246 -5.841770 9 C s
72 5.779079 3 C s 73 5.264199 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056901D+00
MO Center= 9.0D-01, -3.9D-01, -4.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.800461 10 C pz 245 1.756387 9 C pz
129 1.393285 5 C pz 216 -1.150115 8 C pz
231 0.938559 8 C dyz 370 0.873627 18 H pz
171 0.775952 6 C dxz 158 -0.726325 6 C pz
142 0.678462 5 C dxz 249 -0.647264 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.075041D+00
MO Center= -1.4D-01, -3.3D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.659679 5 C s 43 7.062873 2 C s
155 -6.983242 6 C s 68 -5.924152 3 C s
213 -5.501571 8 C s 39 5.088413 2 C s
130 -4.900156 5 C s 72 -4.410420 3 C s
271 -3.832920 10 C s 159 -2.815760 6 C s
Vector 161 Occ=0.000000D+00 E= 1.075152D+00
MO Center= 5.2D-02, -1.5D-01, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.143949 5 C s 155 -7.937475 6 C s
43 7.665634 2 C s 68 -7.207808 3 C s
39 5.870242 2 C s 213 -5.879935 8 C s
130 -4.606275 5 C s 72 -4.382498 3 C s
271 -3.783669 10 C s 217 3.525633 8 C s
Vector 162 Occ=0.000000D+00 E= 1.078934D+00
MO Center= -8.0D-01, -1.6D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.869396 5 C s 72 19.750268 3 C s
242 -14.988121 9 C s 246 -14.409410 9 C s
188 -13.228647 7 C s 184 -11.608953 7 C s
213 10.114778 8 C s 155 9.022731 6 C s
161 8.685451 6 C py 271 8.573088 10 C s
Vector 163 Occ=0.000000D+00 E= 1.100098D+00
MO Center= 1.0D+00, -8.3D-02, -6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.396762 10 C s 155 9.952504 6 C s
128 -8.184321 5 C py 72 6.763559 3 C s
242 6.521337 9 C s 217 -5.434718 8 C s
130 4.937612 5 C s 184 -4.686587 7 C s
157 -4.367083 6 C py 70 4.206948 3 C py
Vector 164 Occ=0.000000D+00 E= 1.105438D+00
MO Center= -7.2D-01, -2.5D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.469858 2 C s 127 11.750664 5 C px
68 10.951811 3 C s 126 -10.232565 5 C s
131 9.192660 5 C px 39 9.073405 2 C s
69 8.492521 3 C px 14 -6.677976 1 O s
271 -6.032042 10 C s 74 4.803671 3 C py
Vector 165 Occ=0.000000D+00 E= 1.106998D+00
MO Center= 4.9D-01, 1.6D-01, -6.4D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.197417 9 C dyz 75 1.123450 3 C pz
86 -1.028748 3 C dyz 42 -0.962159 2 C pz
100 0.872462 4 O pz 202 0.803541 7 C dyz
104 -0.786727 4 O pz 133 -0.777509 5 C pz
46 -0.709643 2 C pz 289 0.667128 10 C dyz
Vector 166 Occ=0.000000D+00 E= 1.121417D+00
MO Center= -6.7D-01, 4.6D-01, 9.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.821185 10 C s 127 -19.556579 5 C px
155 19.015767 6 C s 68 -16.551593 3 C s
213 16.226697 8 C s 242 -16.226346 9 C s
43 -14.985843 2 C s 184 -13.366365 7 C s
74 -11.691813 3 C py 246 11.740791 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126504D+00
MO Center= -9.7D-01, 3.7D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.048588 3 C pz 155 -1.980413 6 C s
271 -1.978633 10 C s 242 1.716840 9 C s
100 1.701624 4 O pz 213 -1.664732 8 C s
43 1.569255 2 C s 46 -1.571677 2 C pz
184 1.553911 7 C s 127 1.542560 5 C px
Vector 168 Occ=0.000000D+00 E= 1.135633D+00
MO Center= 2.8D-01, 2.8D-02, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.433459 9 C s 126 23.525594 5 C s
155 -23.312986 6 C s 184 22.935725 7 C s
213 -20.972852 8 C s 271 -14.408330 10 C s
217 -10.614702 8 C s 186 -10.439108 7 C py
214 10.248241 8 C px 43 8.067821 2 C s
Vector 169 Occ=0.000000D+00 E= 1.151682D+00
MO Center= -1.2D+00, -3.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.804607 5 C pz 304 -1.421017 12 H s
46 -1.410145 2 C pz 314 1.384375 13 H s
129 -1.316475 5 C pz 13 -1.209455 1 O pz
100 -1.070276 4 O pz 162 -0.989023 6 C pz
274 0.985853 10 C pz 84 0.929451 3 C dxz
Vector 170 Occ=0.000000D+00 E= 1.153957D+00
MO Center= -1.1D+00, -6.1D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.845629 2 C s 184 -19.714878 7 C s
213 18.648168 8 C s 155 18.436624 6 C s
242 -16.748070 9 C s 271 15.844655 10 C s
130 -14.462285 5 C s 126 -12.145455 5 C s
127 -8.591546 5 C px 186 8.632661 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162724D+00
MO Center= -2.1D-01, 6.7D-02, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.194217 10 C s 126 -15.058805 5 C s
184 -13.366921 7 C s 68 11.718583 3 C s
155 10.813579 6 C s 242 -10.328454 9 C s
213 9.068313 8 C s 273 8.260816 10 C py
217 -8.176582 8 C s 188 7.255739 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175028D+00
MO Center= 1.0D+00, -3.6D-01, -5.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.582228 8 C s 43 -10.782751 2 C s
276 -8.174727 10 C px 74 -7.851862 3 C py
73 -7.055652 3 C px 155 -6.990427 6 C s
275 -6.939318 10 C s 72 -6.640311 3 C s
242 5.936842 9 C s 184 -5.364406 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179320D+00
MO Center= -8.3D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.139923 5 C s 271 -18.610439 10 C s
184 16.324873 7 C s 213 -14.383627 8 C s
155 -14.202271 6 C s 39 -12.688022 2 C s
127 10.350647 5 C px 242 9.925759 9 C s
273 -9.003997 10 C py 186 -6.427614 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203868D+00
MO Center= 3.1D-01, 4.5D-01, 1.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.058081 7 C s 271 -17.199528 10 C s
127 13.175777 5 C px 130 12.996155 5 C s
68 12.875056 3 C s 242 12.889035 9 C s
155 -11.767046 6 C s 188 -10.899504 7 C s
156 -9.651905 6 C px 72 8.671679 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219859D+00
MO Center= -1.5D+00, -9.5D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.991560 2 C pz 57 2.375748 2 C dyz
314 -2.050977 13 H s 304 2.000600 12 H s
13 1.554692 1 O pz 213 -1.527112 8 C s
126 1.497850 5 C s 302 -1.251592 12 H s
312 1.251778 13 H s 75 -1.140387 3 C pz
Vector 176 Occ=0.000000D+00 E= 1.222040D+00
MO Center= -3.5D-02, 4.1D-01, 5.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.866672 9 C s 155 10.263792 6 C s
217 -9.128540 8 C s 126 8.703659 5 C s
130 -8.612403 5 C s 184 8.238562 7 C s
68 -7.825907 3 C s 213 -7.848423 8 C s
128 -7.297082 5 C py 219 6.967535 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225170D+00
MO Center= 3.9D-01, -8.1D-02, -9.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.588276 8 C s 126 -17.819336 5 C s
242 -10.724793 9 C s 43 10.666048 2 C s
244 -7.713940 9 C py 184 -6.586939 7 C s
214 -6.464419 8 C px 155 6.396545 6 C s
130 -5.456027 5 C s 39 5.395825 2 C s
Vector 178 Occ=0.000000D+00 E= 1.246651D+00
MO Center= -3.6D-01, -5.5D-01, 6.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.535182 2 C dxz 42 1.510600 2 C pz
57 1.415181 2 C dyz 200 -1.390935 7 C dxz
43 1.198332 2 C s 287 -1.171370 10 C dxz
86 0.988737 3 C dyz 217 0.934994 8 C s
46 -0.910371 2 C pz 231 0.840125 8 C dyz
Vector 179 Occ=0.000000D+00 E= 1.254929D+00
MO Center= 5.3D-02, -2.5D-02, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.899384 2 C s 246 8.281382 9 C s
68 7.970795 3 C s 159 -6.729465 6 C s
72 -6.629455 3 C s 189 -6.650184 7 C px
217 6.397041 8 C s 219 6.065279 8 C py
242 -5.953904 9 C s 74 5.820225 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258386D+00
MO Center= -2.7D-01, -7.4D-02, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.960038 8 C s 184 -8.369030 7 C s
43 8.096612 2 C s 39 7.945888 2 C s
68 7.875896 3 C s 275 -6.644973 10 C s
131 6.388228 5 C px 159 -5.580552 6 C s
242 -5.506976 9 C s 156 4.804757 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286907D+00
MO Center= 7.5D-01, 2.2D-01, -2.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.022123 5 C s 43 10.690033 2 C s
217 -9.810698 8 C s 271 -8.668979 10 C s
68 -7.676282 3 C s 246 -7.026334 9 C s
74 6.973159 3 C py 242 6.809067 9 C s
73 6.092013 3 C px 188 6.033133 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290115D+00
MO Center= 6.7D-01, 6.9D-02, -3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.600245 2 C pz 42 1.463324 2 C pz
144 1.464847 5 C dyz 231 1.420257 8 C dyz
171 1.339453 6 C dxz 260 1.269860 9 C dyz
314 1.262448 13 H s 258 1.187059 9 C dxz
304 -1.192636 12 H s 302 1.131063 12 H s
Vector 183 Occ=0.000000D+00 E= 1.300129D+00
MO Center= 3.6D-01, 3.6D-01, 1.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.632427 5 C s 271 -17.387643 10 C s
68 13.990778 3 C s 217 -12.567078 8 C s
155 -9.715821 6 C s 159 9.322517 6 C s
275 6.936462 10 C s 242 6.743126 9 C s
127 6.392756 5 C px 273 -6.301394 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316554D+00
MO Center= 1.1D+00, 5.9D-02, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.674076 2 C s 43 6.516034 2 C s
97 -6.460475 4 O s 70 4.949693 3 C py
242 -4.322070 9 C s 128 -4.019248 5 C py
217 3.868140 8 C s 68 -3.563175 3 C s
69 -3.577474 3 C px 159 -3.215297 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333843D+00
MO Center= 1.6D-01, 2.1D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.309664 2 C pz 55 1.572388 2 C dxz
231 -1.461750 8 C dyz 86 1.338623 3 C dyz
173 1.324645 6 C dyz 71 -1.245049 3 C pz
200 1.217637 7 C dxz 287 1.201760 10 C dxz
312 -1.100847 13 H s 302 1.077488 12 H s
Vector 186 Occ=0.000000D+00 E= 1.336217D+00
MO Center= 1.7D+00, 1.5D-01, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.631019 5 C s 242 11.199429 9 C s
246 -9.019506 9 C s 271 -8.901114 10 C s
72 8.597630 3 C s 131 8.571596 5 C px
189 4.398783 7 C px 188 -4.170164 7 C s
277 -4.186567 10 C py 155 -3.708716 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339581D+00
MO Center= 8.7D-01, 4.3D-01, -3.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.219074 9 C s 242 -10.160878 9 C s
215 -9.193336 8 C py 188 -9.100354 7 C s
271 -8.651307 10 C s 43 -7.661865 2 C s
217 6.845988 8 C s 244 -6.652299 9 C py
68 6.542501 3 C s 73 -6.078866 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347692D+00
MO Center= 8.1D-01, 1.2D-01, -3.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.037267 2 C s 155 -11.520205 6 C s
242 -11.431437 9 C s 217 -10.522795 8 C s
271 9.593170 10 C s 213 9.167825 8 C s
131 8.616725 5 C px 72 8.034500 3 C s
276 7.988194 10 C px 246 -6.770995 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362666D+00
MO Center= 9.1D-01, 4.2D-01, -4.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.092176 6 C s 184 -12.958623 7 C s
43 11.272349 2 C s 242 10.466720 9 C s
185 10.109953 7 C px 272 -8.865061 10 C px
156 8.449780 6 C px 243 -8.162920 9 C px
215 -7.496613 8 C py 126 -7.310523 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373945D+00
MO Center= 1.2D+00, 3.6D-01, -7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.101040 10 C dyz 202 -1.909195 7 C dyz
42 -1.395375 2 C pz 171 -1.324487 6 C dxz
200 -1.284394 7 C dxz 258 1.156636 9 C dxz
142 -0.960134 5 C dxz 302 -0.946597 12 H s
312 0.931162 13 H s 229 0.821560 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383349D+00
MO Center= 9.8D-01, 2.1D-01, -5.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 2.086932 8 C dxz 142 -1.684749 5 C dxz
258 -1.513950 9 C dxz 84 -1.130850 3 C dxz
260 1.087121 9 C dyz 173 -1.044474 6 C dyz
55 1.011261 2 C dxz 71 -0.947864 3 C pz
144 -0.943157 5 C dyz 42 0.911514 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.384247D+00
MO Center= 9.7D-01, 2.2D-01, -5.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.888197 7 C s 242 8.724518 9 C s
217 8.551784 8 C s 126 -7.210088 5 C s
213 -6.809011 8 C s 214 5.058336 8 C px
246 -4.501274 9 C s 275 -4.419439 10 C s
271 -4.330814 10 C s 130 3.950844 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400133D+00
MO Center= 4.1D-01, 4.3D-01, 6.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.910007 5 C s 155 -8.803067 6 C s
213 -8.588243 8 C s 68 -7.526694 3 C s
188 -7.426220 7 C s 271 6.969778 10 C s
157 6.209395 6 C py 186 -4.613624 7 C py
247 4.202418 9 C px 218 -3.741239 8 C px
Vector 194 Occ=0.000000D+00 E= 1.408567D+00
MO Center= 3.8D-01, 1.2D-01, 1.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.273035 7 C s 155 -8.326101 6 C s
246 8.141617 9 C s 97 -7.091923 4 O s
69 -6.834050 3 C px 213 -6.751480 8 C s
68 6.694875 3 C s 242 6.625870 9 C s
219 5.654541 8 C py 189 -5.060122 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417597D+00
MO Center= 1.5D+00, 3.5D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.851423 8 C s 184 -16.412133 7 C s
271 15.546354 10 C s 242 -14.837706 9 C s
246 7.494292 9 C s 128 6.334329 5 C py
161 -6.335130 6 C py 72 -6.058714 3 C s
214 -5.905382 8 C px 244 -5.832027 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428668D+00
MO Center= -2.3D-01, -2.5D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.659827 6 C s 43 12.891055 2 C s
242 -9.204827 9 C s 213 9.018729 8 C s
130 -8.950498 5 C s 70 7.524116 3 C py
184 -6.754635 7 C s 97 -6.695308 4 O s
74 6.311461 3 C py 73 6.117438 3 C px
Vector 197 Occ=0.000000D+00 E= 1.435785D+00
MO Center= -1.4D+00, -1.7D+00, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.239728 2 C pz 155 3.565066 6 C s
128 -3.515405 5 C py 302 3.355037 12 H s
312 -3.314650 13 H s 313 -2.947481 13 H s
303 2.835081 12 H s 57 -2.579417 2 C dyz
55 2.299890 2 C dxz 157 -2.123133 6 C py
Vector 198 Occ=0.000000D+00 E= 1.438905D+00
MO Center= -1.6D-02, 5.5D-02, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.029235 5 C py 157 12.804576 6 C py
155 -12.483619 6 C s 272 -11.811023 10 C px
184 8.954361 7 C s 185 8.618193 7 C px
215 -8.511747 8 C py 243 -7.472949 9 C px
126 6.868513 5 C s 156 6.840344 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487336D+00
MO Center= 6.4D-01, -1.5D-01, -1.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.466292 5 C s 271 -17.219805 10 C s
155 -14.162562 6 C s 68 -11.624188 3 C s
242 10.544956 9 C s 184 10.485804 7 C s
217 -8.391360 8 C s 273 -6.986380 10 C py
130 -5.956800 5 C s 275 5.789672 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494272D+00
MO Center= -2.2D-01, -2.5D-01, 6.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.626231 10 C s 130 13.215100 5 C s
126 -12.587180 5 C s 188 -11.937646 7 C s
242 -10.939227 9 C s 155 10.809702 6 C s
213 10.562821 8 C s 217 10.258816 8 C s
68 8.461150 3 C s 131 8.090804 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511262D+00
MO Center= -1.2D+00, -1.1D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.106530 5 C s 39 15.010868 2 C s
43 14.725974 2 C s 271 -11.446923 10 C s
155 -10.219909 6 C s 184 9.735540 7 C s
217 9.215681 8 C s 242 8.109036 9 C s
68 -7.921234 3 C s 131 6.145918 5 C px
Vector 202 Occ=0.000000D+00 E= 1.532225D+00
MO Center= 3.7D-02, 4.4D-01, 4.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.227606 6 C s 188 12.059694 7 C s
184 -11.909149 7 C s 246 -8.777270 9 C s
213 8.438583 8 C s 190 -6.723339 7 C py
248 -6.639502 9 C py 277 5.969961 10 C py
132 -5.543715 5 C py 159 5.265229 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537242D+00
MO Center= 1.9D+00, 3.9D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.550423 8 C s 130 25.673715 5 C s
275 -16.241936 10 C s 159 -15.026234 6 C s
188 -13.374100 7 C s 131 12.823943 5 C px
246 -12.537911 9 C s 218 -12.320590 8 C px
213 -11.078591 8 C s 248 -9.470174 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544685D+00
MO Center= -4.4D-02, -7.1D-01, 5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.260234 9 C s 271 -13.645894 10 C s
155 -12.078532 6 C s 213 -12.111999 8 C s
126 10.511998 5 C s 184 8.727242 7 C s
128 7.621436 5 C py 39 6.782893 2 C s
97 5.781026 4 O s 70 -5.360542 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567549D+00
MO Center= 1.2D+00, 5.5D-01, -8.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.229258 7 C dyz 229 -2.175904 8 C dxz
289 2.141665 10 C dyz 260 -2.019698 9 C dyz
142 -1.965733 5 C dxz 171 1.802560 6 C dxz
133 1.584968 5 C pz 278 -1.461231 10 C pz
162 -1.443323 6 C pz 249 1.395972 9 C pz
Vector 206 Occ=0.000000D+00 E= 1.574960D+00
MO Center= 6.6D-01, 4.0D-01, -1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.616271 6 C s 43 15.065302 2 C s
246 -12.770740 9 C s 184 -11.335613 7 C s
188 10.322619 7 C s 190 -9.996029 7 C py
74 9.582351 3 C py 271 -9.388869 10 C s
217 -8.452247 8 C s 128 -8.199273 5 C py
Vector 207 Occ=0.000000D+00 E= 1.602522D+00
MO Center= -9.1D-01, -7.4D-01, 1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.413754 2 C s 271 12.637629 10 C s
126 -10.796319 5 C s 128 10.792720 5 C py
131 9.569738 5 C px 73 7.477048 3 C px
159 -6.883066 6 C s 272 -6.168763 10 C px
74 6.032384 3 C py 246 -5.448721 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604389D+00
MO Center= 1.1D+00, 4.5D-01, -6.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.134044 5 C dyz 287 -2.820082 10 C dxz
231 -2.427495 8 C dyz 173 2.331027 6 C dyz
200 2.308652 7 C dxz 258 -2.103669 9 C dxz
260 -1.663643 9 C dyz 171 1.550517 6 C dxz
202 -1.219120 7 C dyz 229 0.998040 8 C dxz
Vector 209 Occ=0.000000D+00 E= 1.643592D+00
MO Center= -1.6D+00, -8.5D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.571540 2 C s 68 -12.868263 3 C s
126 12.813049 5 C s 217 10.863376 8 C s
35 -8.117645 2 C s 130 7.459442 5 C s
43 -6.400563 2 C s 155 -6.276955 6 C s
97 -6.044928 4 O s 58 -5.915762 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694480D+00
MO Center= 3.1D-01, 5.9D-02, 1.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.425949 2 C s 126 -6.324880 5 C s
188 -5.272659 7 C s 130 4.727510 5 C s
218 -4.485671 8 C px 277 -4.385370 10 C py
155 4.264035 6 C s 69 3.971259 3 C px
72 3.681352 3 C s 159 -3.594256 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702606D+00
MO Center= 8.0D-02, 1.3D-01, 4.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.575453 5 C s 43 -12.287658 2 C s
130 8.040657 5 C s 68 -7.933566 3 C s
69 -7.295328 3 C px 271 -7.100660 10 C s
155 -6.997971 6 C s 184 6.799214 7 C s
242 6.008104 9 C s 213 -5.870314 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742850D+00
MO Center= 1.3D+00, 4.0D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.854126 7 C s 39 3.747348 2 C s
246 3.668040 9 C s 219 3.546038 8 C py
247 3.099664 9 C px 43 3.006221 2 C s
242 2.859201 9 C s 352 -2.846783 17 H s
362 -2.838059 18 H s 189 -2.820249 7 C px
Vector 213 Occ=0.000000D+00 E= 1.782680D+00
MO Center= 1.4D-01, -4.8D-01, 3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.385427 2 C s 271 -10.574889 10 C s
127 6.293479 5 C px 126 6.079369 5 C s
242 5.678505 9 C s 128 -5.199007 5 C py
70 4.919925 3 C py 273 -4.757854 10 C py
68 -3.593563 3 C s 35 -3.300285 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800973D+00
MO Center= -2.0D+00, -1.5D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.741881 5 C dxz 86 1.373524 3 C dyz
84 1.260670 3 C dxz 113 -1.200997 4 O dxz
289 -1.134552 10 C dyz 57 1.032062 2 C dyz
28 0.983526 1 O dyz 171 -0.772722 6 C dxz
115 -0.748879 4 O dyz 260 0.595273 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.877557D+00
MO Center= 1.5D+00, 7.5D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.583613 2 C s 43 4.950840 2 C s
246 -4.587567 9 C s 185 3.837571 7 C px
215 -3.774003 8 C py 128 3.676419 5 C py
69 3.413119 3 C px 199 3.412348 7 C dxy
131 3.286604 5 C px 141 -3.291828 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.895902D+00
MO Center= -2.2D+00, -8.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.567990 2 C dyz 84 1.805899 3 C dxz
142 1.535848 5 C dxz 312 1.499711 13 H s
302 -1.482373 12 H s 28 -1.386938 1 O dyz
115 -1.010990 4 O dyz 86 0.976225 3 C dyz
42 -0.946285 2 C pz 314 -0.933613 13 H s
Vector 217 Occ=0.000000D+00 E= 1.925433D+00
MO Center= -6.0D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.579700 2 C s 155 -8.174389 6 C s
184 7.028998 7 C s 170 -5.530101 6 C dxy
127 4.876709 5 C px 213 -4.636519 8 C s
156 -3.901490 6 C px 199 -3.890959 7 C dxy
69 3.804685 3 C px 35 -3.779644 2 C s
Vector 218 Occ=0.000000D+00 E= 1.964473D+00
MO Center= -2.2D+00, -7.2D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.728797 2 C dxz 86 -1.286169 3 C dyz
26 1.156162 1 O dxz 28 1.069208 1 O dyz
144 1.062155 5 C dyz 13 0.959435 1 O pz
57 -0.914460 2 C dyz 115 -0.916768 4 O dyz
113 0.902356 4 O dxz 312 -0.683952 13 H s
Vector 219 Occ=0.000000D+00 E= 1.982475D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.507056 8 C s 217 6.527141 8 C s
242 -4.609362 9 C s 257 -4.129111 9 C dxy
228 -3.998954 8 C dxy 244 -3.145709 9 C py
275 -3.117225 10 C s 230 2.870739 8 C dyy
72 -2.825012 3 C s 199 -2.374594 7 C dxy
Vector 220 Occ=0.000000D+00 E= 1.999365D+00
MO Center= 1.9D+00, 7.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.203635 7 C s 39 -4.467617 2 C s
43 -4.328062 2 C s 198 3.536575 7 C dxx
213 -3.426670 8 C s 286 -3.441404 10 C dxy
155 -3.333872 6 C s 159 3.042316 6 C s
217 -3.038432 8 C s 230 -2.845655 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.038551D+00
MO Center= 8.8D-01, 1.4D-01, -4.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.744997 9 C s 184 7.883424 7 C s
213 -7.293892 8 C s 271 -7.059045 10 C s
155 -6.817222 6 C s 126 5.239652 5 C s
257 5.255255 9 C dxy 286 4.812521 10 C dxy
127 4.245371 5 C px 214 3.897620 8 C px
Vector 222 Occ=0.000000D+00 E= 2.096156D+00
MO Center= 3.4D-01, 1.5D-01, 1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.723542 9 C s 213 -7.042474 8 C s
267 -6.851893 10 C s 184 6.801655 7 C s
39 -6.651784 2 C s 68 6.487933 3 C s
140 6.442246 5 C dxx 151 -6.037557 6 C s
169 -5.971609 6 C dxx 122 5.722100 5 C s
Vector 223 Occ=0.000000D+00 E= 2.143093D+00
MO Center= -1.1D+00, -3.4D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.480724 5 C dxy 43 -4.844004 2 C s
83 4.160762 3 C dxy 170 3.473809 6 C dxy
69 -3.310305 3 C px 362 3.301845 18 H s
288 -2.856024 10 C dyy 292 -2.822683 11 H s
246 2.515896 9 C s 151 -2.315173 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155126D+00
MO Center= -2.2D+00, -8.3D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.945488 2 C dxz 84 -1.690774 3 C dxz
26 1.624440 1 O dxz 86 1.583034 3 C dyz
302 1.579658 12 H s 312 -1.560589 13 H s
115 1.086342 4 O dyz 113 -0.988131 4 O dxz
100 -0.960882 4 O pz 144 -0.881839 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211226D+00
MO Center= 4.7D-02, -1.7D-01, 3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.773329 6 C dxy 155 7.329655 6 C s
126 -6.893057 5 C s 184 -5.922706 7 C s
143 -5.610585 5 C dyy 322 5.568734 14 H s
43 -5.166536 2 C s 285 5.135301 10 C dxx
271 5.010298 10 C s 10 -4.629494 1 O s
Vector 226 Occ=0.000000D+00 E= 2.234243D+00
MO Center= -1.8D+00, -9.6D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.745028 2 C s 130 -7.592188 5 C s
10 -5.623046 1 O s 217 -5.637650 8 C s
74 5.398224 3 C py 288 4.590423 10 C dyy
362 -4.593999 18 H s 271 -4.402686 10 C s
140 -4.048048 5 C dxx 170 -3.999521 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288824D+00
MO Center= 8.1D-01, 5.5D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.770284 7 C dyy 332 -11.383451 15 H s
184 -9.333992 7 C s 227 -8.938048 8 C dxx
180 8.355644 7 C s 342 8.314306 16 H s
322 7.556760 14 H s 170 7.087777 6 C dxy
213 6.867156 8 C s 209 -6.093922 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306471D+00
MO Center= 9.5D-01, -1.8D-01, -5.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.417056 9 C dxy 352 13.483444 17 H s
242 12.610354 9 C s 213 -12.448460 8 C s
227 12.052988 8 C dxx 342 -12.044367 16 H s
362 -9.175771 18 H s 288 8.753688 10 C dyy
238 -8.406390 9 C s 271 -8.323414 10 C s
Vector 229 Occ=0.000000D+00 E= 2.368456D+00
MO Center= -1.8D+00, -8.8D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.255784 8 C s 213 -7.152068 8 C s
170 -6.701305 6 C dxy 39 6.540140 2 C s
257 6.425629 9 C dxy 126 6.352561 5 C s
332 6.354581 15 H s 201 -6.243482 7 C dyy
72 -6.056383 3 C s 184 6.066683 7 C s
Vector 230 Occ=0.000000D+00 E= 2.433260D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.771877 1 O s 39 -7.224388 2 C s
292 -6.353143 11 H s 271 6.280401 10 C s
257 -5.520101 9 C dxy 352 -4.743238 17 H s
288 -4.604917 10 C dyy 362 4.421136 18 H s
70 -4.377995 3 C py 83 -4.272196 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603329D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.758080 4 O s 70 -6.662804 3 C py
271 5.556126 10 C s 128 5.043192 5 C py
101 4.662699 4 O s 69 4.605813 3 C px
98 4.377201 4 O px 68 -4.045012 3 C s
99 -3.405508 4 O py 64 -3.069088 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611468D+00
MO Center= 4.4D-01, -8.3D-02, -2.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.528524 12 H s 312 -1.495496 13 H s
42 1.046344 2 C pz 133 0.725447 5 C pz
125 0.660710 5 C pz 121 -0.584293 5 C pz
301 -0.577333 12 H s 311 0.575499 13 H s
154 0.559686 6 C pz 150 -0.516321 6 C pz
Vector 233 Occ=0.000000D+00 E= 2.634484D+00
MO Center= -1.4D+00, 3.5D-01, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.531322 2 C s 74 8.423919 3 C py
141 -6.115340 5 C dxy 170 -5.878114 6 C dxy
97 -5.647681 4 O s 73 5.609217 3 C px
130 -5.041210 5 C s 322 -4.673388 14 H s
332 4.377973 15 H s 82 4.352454 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.657010D+00
MO Center= 4.4D-01, -3.6D-01, -2.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.811965 12 H s 312 -1.808635 13 H s
46 -1.389306 2 C pz 42 1.206838 2 C pz
304 -1.071612 12 H s 314 1.066040 13 H s
301 -0.702091 12 H s 311 0.699505 13 H s
183 -0.646025 7 C pz 38 0.605279 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.772294D+00
MO Center= -1.5D+00, -7.3D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.531103 8 C s 246 -6.306406 9 C s
72 6.204631 3 C s 276 4.814219 10 C px
130 3.926673 5 C s 160 3.590560 6 C px
131 3.472613 5 C px 188 -3.454824 7 C s
161 3.279147 6 C py 73 3.248753 3 C px
Vector 236 Occ=0.000000D+00 E= 2.782375D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181974 7 C pz 241 -1.180198 9 C pz
179 -0.875694 7 C pz 237 0.875031 9 C pz
231 -0.711717 8 C dyz 287 0.412188 10 C dxz
144 -0.369120 5 C dyz 171 -0.363818 6 C dxz
154 0.338189 6 C pz 187 -0.327633 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790389D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.376218 8 C pz 208 -1.008324 8 C pz
270 -0.758476 10 C pz 154 -0.711024 6 C pz
46 -0.567178 2 C pz 266 0.557855 10 C pz
304 -0.547906 12 H s 200 -0.543180 7 C dxz
150 0.524111 6 C pz 314 0.526037 13 H s
Vector 238 Occ=0.000000D+00 E= 2.817500D+00
MO Center= 1.4D+00, 4.0D-01, -9.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.208297 2 C s 68 5.100696 3 C s
127 4.686553 5 C px 126 -4.492379 5 C s
352 -3.807345 17 H s 332 -3.197030 15 H s
131 3.109162 5 C px 69 3.062120 3 C px
246 -2.536297 9 C s 39 2.133942 2 C s
Vector 239 Occ=0.000000D+00 E= 2.827200D+00
MO Center= -1.7D-01, -4.0D-01, 6.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.101474 3 C pz 57 -0.873039 2 C dyz
84 -0.828294 3 C dxz 270 0.815807 10 C pz
63 -0.727984 3 C pz 125 0.722773 5 C pz
312 0.676973 13 H s 302 -0.660277 12 H s
304 0.624958 12 H s 266 -0.597815 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855937D+00
MO Center= 4.1D-01, 3.3D-01, 8.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.098539 6 C pz 270 -0.866309 10 C pz
84 -0.841581 3 C dxz 144 -0.828654 5 C dyz
312 0.828587 13 H s 150 -0.778803 6 C pz
302 -0.777666 12 H s 133 0.685582 5 C pz
75 -0.675644 3 C pz 46 0.667297 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895715D+00
MO Center= 1.1D+00, 3.5D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.141902 7 C s 43 3.799502 2 C s
362 -3.634111 18 H s 322 3.117053 14 H s
332 2.988187 15 H s 246 -2.665934 9 C s
352 -2.540039 17 H s 273 -2.255421 10 C py
130 -2.013629 5 C s 219 -1.800889 8 C py
Vector 242 Occ=0.000000D+00 E= 2.902078D+00
MO Center= 2.2D-01, 2.5D-01, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.197697 3 C pz 125 -0.979573 5 C pz
63 -0.806225 3 C pz 71 -0.681443 3 C pz
121 0.682615 5 C pz 42 0.611864 2 C pz
302 0.592478 12 H s 312 -0.582015 13 H s
129 0.555652 5 C pz 133 -0.488041 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987627D+00
MO Center= 1.2D+00, 3.5D-01, -7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.533832 2 C s 271 -4.549597 10 C s
342 4.404755 16 H s 126 3.797666 5 C s
213 3.744228 8 C s 214 -3.745485 8 C px
127 3.622605 5 C px 273 -3.488894 10 C py
155 -3.259647 6 C s 131 3.176033 5 C px
Vector 244 Occ=0.000000D+00 E= 3.011405D+00
MO Center= 7.2D-01, 1.4D-01, -2.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.051113 10 C s 43 -4.267916 2 C s
242 -4.281300 9 C s 97 3.264512 4 O s
352 -2.489576 17 H s 68 -2.379263 3 C s
288 -2.329683 10 C dyy 213 2.294259 8 C s
362 2.142648 18 H s 140 2.012521 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054794D+00
MO Center= 1.0D+00, 3.7D-01, -5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.229089 2 C pz 312 -1.033387 13 H s
302 0.983191 12 H s 71 -0.791159 3 C pz
67 0.692254 3 C pz 254 0.597287 9 C dyz
165 0.591121 6 C dxz 223 -0.567394 8 C dxz
196 -0.554268 7 C dyz 171 -0.550872 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057102D+00
MO Center= 1.1D+00, 2.6D-01, -6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.759052 10 C dxz 252 -0.683759 9 C dxz
194 0.646097 7 C dxz 225 0.649257 8 C dyz
144 -0.583581 5 C dyz 138 0.561548 5 C dyz
167 -0.539053 6 C dyz 165 -0.466549 6 C dxz
55 0.445259 2 C dxz 200 -0.390244 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.062817D+00
MO Center= 1.1D+00, 4.2D-01, -5.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.799060 6 C s 184 -5.455873 7 C s
242 5.030436 9 C s 322 4.382409 14 H s
332 -3.933368 15 H s 186 3.758993 7 C py
352 3.561600 17 H s 271 -3.295174 10 C s
157 -3.159878 6 C py 273 -3.053928 10 C py
Vector 248 Occ=0.000000D+00 E= 3.068562D+00
MO Center= 1.3D-01, -9.8D-02, 3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.331836 6 C s 68 -2.692906 3 C s
126 -2.472245 5 C s 127 -2.467288 5 C px
184 -2.136696 7 C s 362 2.124619 18 H s
288 -2.095583 10 C dyy 140 2.036417 5 C dxx
97 2.009920 4 O s 85 -1.835685 3 C dyy
Vector 249 Occ=0.000000D+00 E= 3.108490D+00
MO Center= -3.5D-01, -5.0D-02, 8.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.678964 2 C s 97 4.346016 4 O s
213 3.618527 8 C s 39 3.394011 2 C s
342 3.133676 16 H s 74 2.955348 3 C py
352 -2.923377 17 H s 101 -2.736281 4 O s
214 -2.691848 8 C px 159 -2.607433 6 C s
Vector 250 Occ=0.000000D+00 E= 3.131094D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.927522 5 C pz 212 -0.886741 8 C pz
270 -0.851814 10 C pz 241 0.830092 9 C pz
183 0.817984 7 C pz 202 -0.814993 7 C dyz
154 -0.783373 6 C pz 289 -0.761543 10 C dyz
229 0.696614 8 C dxz 260 0.672696 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169434D+00
MO Center= 7.2D-01, 1.6D-01, -2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.578079 10 C s 184 -3.965615 7 C s
127 -3.777469 5 C px 43 3.345851 2 C s
242 -3.219049 9 C s 69 -3.186358 3 C px
10 2.669366 1 O s 39 -2.563138 2 C s
130 -2.370199 5 C s 14 -2.141395 1 O s
Vector 252 Occ=0.000000D+00 E= 3.184555D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.784106 2 C dyz 302 -1.726624 12 H s
312 1.680908 13 H s 42 -1.220939 2 C pz
51 -1.133345 2 C dyz 55 -0.856884 2 C dxz
46 0.828564 2 C pz 49 0.656448 2 C dxz
313 -0.528691 13 H s 314 -0.522800 13 H s
Vector 253 Occ=0.000000D+00 E= 3.205895D+00
MO Center= -3.8D-01, -2.2D-01, 7.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.519237 2 C s 10 6.073241 1 O s
39 -4.258816 2 C s 14 -4.068604 1 O s
217 -3.844215 8 C s 155 -3.095359 6 C s
130 -2.223759 5 C s 213 -2.089855 8 C s
275 2.064132 10 C s 74 2.013823 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230778D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.595831 4 O s 10 -3.163421 1 O s
213 -3.153017 8 C s 101 -2.700953 4 O s
116 -2.524636 4 O dzz 114 -2.395196 4 O dyy
111 -2.353808 4 O dxx 155 -2.349051 6 C s
72 2.300403 3 C s 69 2.068567 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273734D+00
MO Center= 1.6D+00, 5.1D-01, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.831767 7 C dyz 271 0.773235 10 C s
283 0.720151 10 C dyz 231 0.677698 8 C dyz
217 0.651842 8 C s 165 -0.638768 6 C dxz
254 0.639601 9 C dyz 126 -0.620055 5 C s
202 -0.594672 7 C dyz 252 -0.593532 9 C dxz
Vector 256 Occ=0.000000D+00 E= 3.275426D+00
MO Center= 6.5D-01, 2.1D-01, -1.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.096379 8 C s 271 5.695277 10 C s
126 -4.234190 5 C s 242 -4.089845 9 C s
184 -3.965380 7 C s 97 -3.290238 4 O s
213 2.979758 8 C s 275 -2.919619 10 C s
288 -2.544966 10 C dyy 362 2.382113 18 H s
Vector 257 Occ=0.000000D+00 E= 3.289182D+00
MO Center= 1.5D+00, 7.4D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.898405 2 C s 184 -5.020700 7 C s
130 4.252335 5 C s 242 -3.750234 9 C s
126 3.638247 5 C s 217 3.643075 8 C s
10 -3.038436 1 O s 127 2.628224 5 C px
272 2.553343 10 C px 246 -2.499321 9 C s
Vector 258 Occ=0.000000D+00 E= 3.290192D+00
MO Center= 1.6D+00, 4.3D-01, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.925417 2 C s 229 -0.865751 8 C dxz
223 0.838360 8 C dxz 184 -0.771884 7 C s
130 0.681575 5 C s 254 -0.666498 9 C dyz
165 0.640073 6 C dxz 200 0.640896 7 C dxz
126 0.601458 5 C s 289 -0.559250 10 C dyz
Vector 259 Occ=0.000000D+00 E= 3.313717D+00
MO Center= 6.4D-01, 3.0D-01, -1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.903858 3 C dyz 138 0.865178 5 C dyz
225 -0.839811 8 C dyz 57 0.661861 2 C dyz
167 -0.635087 6 C dyz 173 0.606731 6 C dyz
289 0.572144 10 C dyz 144 -0.559905 5 C dyz
202 -0.527904 7 C dyz 302 -0.487405 12 H s
Vector 260 Occ=0.000000D+00 E= 3.323443D+00
MO Center= 4.3D-01, 7.1D-02, 2.4D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.295233 1 O s 242 -5.155508 9 C s
126 3.585509 5 C s 39 -3.360144 2 C s
184 3.025984 7 C s 70 -2.959909 3 C py
246 2.969033 9 C s 14 -2.874456 1 O s
215 -2.292846 8 C py 69 -2.240216 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355035D+00
MO Center= 5.3D-01, 1.4D-01, -7.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.071759 3 C dxz 84 -0.797137 3 C dxz
194 -0.780262 7 C dxz 281 0.717090 10 C dxz
136 -0.646433 5 C dxz 42 -0.641568 2 C pz
252 -0.601153 9 C dxz 283 -0.601527 10 C dyz
287 -0.540622 10 C dxz 142 0.532647 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364461D+00
MO Center= 1.1D+00, 2.0D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.236303 1 O s 43 2.873382 2 C s
155 -2.267414 6 C s 131 2.176572 5 C px
14 -1.537715 1 O s 247 1.469679 9 C px
40 1.393213 2 C px 332 1.238853 15 H s
186 -1.222567 7 C py 353 -1.200079 17 H s
Vector 263 Occ=0.000000D+00 E= 3.377903D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.516288 10 C s 155 -6.694202 6 C s
128 5.469523 5 C py 188 3.837851 7 C s
157 3.722567 6 C py 273 3.441660 10 C py
186 -3.055706 7 C py 246 -2.972945 9 C s
190 -2.809478 7 C py 243 2.670035 9 C px
Vector 264 Occ=0.000000D+00 E= 3.398805D+00
MO Center= -5.0D-01, -2.0D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.582627 10 C s 217 -1.099968 8 C s
130 -1.047099 5 C s 57 -0.980008 2 C dyz
80 -0.969744 3 C dyz 167 -0.909345 6 C dyz
55 -0.890984 2 C dxz 131 -0.885022 5 C px
127 -0.804094 5 C px 49 0.777361 2 C dxz
Vector 265 Occ=0.000000D+00 E= 3.399709D+00
MO Center= 1.2D+00, 1.7D-01, -8.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.660428 10 C s 217 -5.344740 8 C s
130 -5.049435 5 C s 131 -4.431388 5 C px
127 -3.771200 5 C px 242 -3.545283 9 C s
155 2.942393 6 C s 39 -2.903659 2 C s
273 2.891344 10 C py 246 2.742246 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403496D+00
MO Center= 1.4D+00, 4.3D-01, -9.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.862881 5 C s 217 3.637416 8 C s
43 -3.420030 2 C s 213 -3.367735 8 C s
127 3.242595 5 C px 273 -3.156502 10 C py
218 -3.036157 8 C px 130 2.966634 5 C s
342 2.696462 16 H s 322 -2.568903 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438732D+00
MO Center= 8.7D-02, 6.1D-02, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.714206 9 C s 213 -4.183761 8 C s
43 3.922987 2 C s 130 -3.577419 5 C s
10 3.390424 1 O s 244 2.711813 9 C py
362 -2.686900 18 H s 161 -2.218585 6 C py
312 -2.174535 13 H s 156 2.157743 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453568D+00
MO Center= -5.9D-02, -2.2D-01, 5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.147842 3 C dxz 86 -1.152218 3 C dyz
84 -1.143744 3 C dxz 42 -1.022569 2 C pz
129 1.018771 5 C pz 38 -0.838754 2 C pz
302 -0.813972 12 H s 283 0.789056 10 C dyz
80 0.745067 3 C dyz 281 -0.693806 10 C dxz
Vector 269 Occ=0.000000D+00 E= 3.466690D+00
MO Center= -4.3D-01, -7.8D-01, 8.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.402865 8 C s 43 -7.020272 2 C s
39 -6.661449 2 C s 68 6.096937 3 C s
130 5.603435 5 C s 155 -4.022896 6 C s
276 -3.669706 10 C px 70 -3.611656 3 C py
188 -3.466315 7 C s 41 -3.056875 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493792D+00
MO Center= 9.3D-01, -4.1D-02, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.808715 7 C s 213 -7.276533 8 C s
271 -6.590700 10 C s 126 4.976851 5 C s
39 4.360652 2 C s 68 -4.309945 3 C s
352 4.044957 17 H s 257 3.974529 9 C dxy
322 -3.600808 14 H s 242 3.532538 9 C s
Vector 271 Occ=0.000000D+00 E= 3.499703D+00
MO Center= 1.0D+00, 7.8D-02, -5.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.221170 5 C s 246 -4.230720 9 C s
72 3.981434 3 C s 127 3.466224 5 C px
271 -3.390275 10 C s 188 -3.044098 7 C s
217 2.945258 8 C s 242 2.827854 9 C s
131 2.730994 5 C px 277 -2.620156 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533544D+00
MO Center= 9.2D-01, 2.1D-01, -4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.136152 2 C pz 57 -1.093556 2 C dyz
302 0.966149 12 H s 312 -0.965360 13 H s
260 0.812814 9 C dyz 171 0.793579 6 C dxz
165 -0.754769 6 C dxz 254 -0.740063 9 C dyz
158 0.659389 6 C pz 245 0.648094 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.538122D+00
MO Center= 1.3D+00, 2.5D-01, -8.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.874273 7 C dyz 57 0.798109 2 C dyz
281 0.793460 10 C dxz 196 -0.787602 7 C dyz
86 0.711323 3 C dyz 55 0.697147 2 C dxz
287 -0.677845 10 C dxz 194 0.643928 7 C dxz
252 0.605659 9 C dxz 229 -0.593297 8 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546035D+00
MO Center= 6.6D-01, 6.2D-02, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.537928 10 C s 126 -5.170731 5 C s
128 4.677215 5 C py 242 -4.428514 9 C s
10 3.946721 1 O s 68 3.713608 3 C s
184 -3.731921 7 C s 352 -3.453978 17 H s
213 3.179981 8 C s 267 -3.168611 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563078D+00
MO Center= 4.7D-01, -3.7D-01, -3.7D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.097380 2 C pz 312 -1.999094 13 H s
302 1.979309 12 H s 57 -1.568055 2 C dyz
42 1.397588 2 C pz 260 -0.921341 9 C dyz
254 0.822272 9 C dyz 34 -0.809438 2 C pz
310 0.754206 12 H pz 231 -0.730272 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.576164D+00
MO Center= 3.6D-01, 1.2D-01, 8.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.580304 9 C s 126 5.292637 5 C s
213 -4.928743 8 C s 155 -4.881312 6 C s
43 -4.422947 2 C s 332 3.815509 15 H s
271 -3.703639 10 C s 131 -3.615117 5 C px
72 -3.118323 3 C s 180 -3.088022 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587290D+00
MO Center= 8.0D-01, 7.2D-02, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.439194 13 H s 144 1.414272 5 C dyz
302 1.323755 12 H s 38 1.202116 2 C pz
138 -1.166510 5 C dyz 258 0.982349 9 C dxz
57 -0.927302 2 C dyz 42 0.864466 2 C pz
252 -0.861238 9 C dxz 229 -0.653288 8 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606682D+00
MO Center= 7.3D-01, 3.7D-01, -2.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.662574 6 C s 128 -7.878587 5 C py
97 -5.426666 4 O s 126 -4.292445 5 C s
170 4.234605 6 C dxy 184 -4.238328 7 C s
70 3.682316 3 C py 362 3.681929 18 H s
271 -3.227656 10 C s 157 -3.016560 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615457D+00
MO Center= 1.0D+00, 1.3D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.704910 5 C s 213 4.591834 8 C s
184 -4.441055 7 C s 271 -3.957399 10 C s
39 3.798071 2 C s 128 -2.693887 5 C py
70 2.660486 3 C py 83 2.605882 3 C dxy
40 2.272018 2 C px 342 -2.267340 16 H s
Vector 280 Occ=0.000000D+00 E= 3.618085D+00
MO Center= 4.2D-01, 2.0D-01, 3.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.695008 13 H s 302 -1.508947 12 H s
57 1.400322 2 C dyz 38 -1.380110 2 C pz
84 1.252933 3 C dxz 55 -1.215675 2 C dxz
142 1.107233 5 C dxz 42 -1.070840 2 C pz
229 -0.900507 8 C dxz 136 -0.862358 5 C dxz
Vector 281 Occ=0.000000D+00 E= 3.629999D+00
MO Center= -7.2D-01, -5.1D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.887744 2 C dxz 42 2.246925 2 C pz
302 1.948803 12 H s 312 -1.921582 13 H s
38 1.603838 2 C pz 86 1.595156 3 C dyz
49 -1.156035 2 C dxz 71 -0.821181 3 C pz
129 0.748102 5 C pz 200 0.722842 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.672187D+00
MO Center= -7.5D-01, -7.9D-01, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.486675 10 C s 155 3.664839 6 C s
332 -3.305701 15 H s 242 -3.188809 9 C s
342 3.125590 16 H s 201 2.792342 7 C dyy
227 -2.701675 8 C dxx 14 2.556043 1 O s
257 -2.489177 9 C dxy 127 -2.473256 5 C px
Vector 283 Occ=0.000000D+00 E= 3.704188D+00
MO Center= 1.0D+00, 2.9D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.587562 8 C s 217 -5.814273 8 C s
242 -5.441285 9 C s 39 -5.146507 2 C s
184 -3.844592 7 C s 155 3.592314 6 C s
271 3.549439 10 C s 130 -3.453213 5 C s
126 -3.057425 5 C s 244 -2.864233 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713654D+00
MO Center= 8.9D-01, 2.7D-01, -4.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.376716 5 C dxz 289 -1.714723 10 C dyz
202 -1.415702 7 C dyz 229 1.354743 8 C dxz
173 1.288026 6 C dyz 136 -1.244013 5 C dxz
171 -1.200948 6 C dxz 258 -1.124838 9 C dxz
274 -1.012443 10 C pz 158 -0.968018 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.724221D+00
MO Center= 5.1D-01, -6.7D-02, -4.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.045816 3 C s 217 4.766770 8 C s
155 -3.867712 6 C s 246 3.511830 9 C s
127 2.971502 5 C px 199 -2.960772 7 C dxy
184 2.425107 7 C s 72 -2.404345 3 C s
188 -2.282091 7 C s 126 2.268870 5 C s
Vector 286 Occ=0.000000D+00 E= 3.745270D+00
MO Center= -4.7D-01, -4.0D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.055363 2 C s 68 6.579539 3 C s
155 -6.505614 6 C s 184 5.866755 7 C s
213 -5.855828 8 C s 242 5.707815 9 C s
127 5.497119 5 C px 271 -4.799385 10 C s
69 3.487902 3 C px 159 -3.231791 6 C s
Vector 287 Occ=0.000000D+00 E= 3.751215D+00
MO Center= 1.1D+00, 3.3D-01, -6.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.948770 5 C dyz 287 -1.420421 10 C dxz
231 -1.230899 8 C dyz 200 1.216498 7 C dxz
171 1.128343 6 C dxz 138 -1.098214 5 C dyz
260 -1.037137 9 C dyz 173 0.952500 6 C dyz
86 -0.806698 3 C dyz 258 -0.787140 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.765828D+00
MO Center= 2.9D-01, 2.7D-02, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.566255 5 C s 184 10.542964 7 C s
155 -10.401328 6 C s 213 -10.221222 8 C s
242 10.067087 9 C s 271 -8.941004 10 C s
257 -7.979230 9 C dxy 43 -6.845559 2 C s
170 5.651060 6 C dxy 186 -5.161321 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779923D+00
MO Center= 7.0D-01, 9.1D-06, -2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.491533 6 C s 68 -6.039277 3 C s
188 -5.655886 7 C s 39 5.317279 2 C s
128 -5.300394 5 C py 246 5.072866 9 C s
219 5.035711 8 C py 184 -4.638380 7 C s
43 4.253391 2 C s 242 -4.180569 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818354D+00
MO Center= -2.7D+00, -1.1D+00, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.049449 11 H pz 57 0.994397 2 C dyz
42 -0.708017 2 C pz 46 -0.696875 2 C pz
300 -0.623200 11 H pz 312 0.485848 13 H s
302 -0.465633 12 H s 155 -0.461450 6 C s
75 0.415985 3 C pz 184 0.393768 7 C s
Vector 291 Occ=0.000000D+00 E= 3.844543D+00
MO Center= -8.0D-02, 6.1D-02, 5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.051438 8 C s 68 -5.710824 3 C s
184 -4.112805 7 C s 159 -3.666215 6 C s
72 -3.624311 3 C s 275 -3.486857 10 C s
242 -3.447820 9 C s 213 3.096928 8 C s
43 2.861080 2 C s 155 2.823458 6 C s
Vector 292 Occ=0.000000D+00 E= 3.866022D+00
MO Center= 2.8D-01, 1.0D-02, 1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.333322 10 C s 126 -15.530448 5 C s
213 13.924437 8 C s 242 -13.877913 9 C s
184 -13.536167 7 C s 155 12.861067 6 C s
127 -9.462717 5 C px 273 7.758647 10 C py
257 6.880367 9 C dxy 214 -6.156393 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901635D+00
MO Center= -7.2D-01, -1.4D+00, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.729777 2 C dyz 367 -0.600879 18 H pz
297 0.561591 11 H pz 42 0.548540 2 C pz
38 -0.539074 2 C pz 370 0.473492 18 H pz
46 0.447829 2 C pz 283 -0.438532 10 C dyz
305 0.423880 12 H px 320 -0.388572 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.937752D+00
MO Center= 2.3D+00, 7.7D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.719004 16 H pz 350 -0.579200 16 H pz
337 0.563334 15 H pz 223 -0.544631 8 C dxz
357 0.496089 17 H pz 229 0.468306 8 C dxz
57 0.455747 2 C dyz 84 0.430913 3 C dxz
340 -0.424858 15 H pz 360 -0.393291 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.950146D+00
MO Center= -3.9D-01, -1.1D+00, 8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.731069 2 C dyz 306 -0.593184 12 H py
316 0.593421 13 H py 84 0.565392 3 C dxz
51 -0.485343 2 C dyz 287 -0.436095 10 C dxz
38 -0.428033 2 C pz 144 0.426342 5 C dyz
309 0.425649 12 H py 289 -0.411347 10 C dyz
Vector 296 Occ=0.000000D+00 E= 3.968150D+00
MO Center= 9.9D-01, 4.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.345207 5 C dxy 128 3.150128 5 C py
286 -3.115101 10 C dxy 272 -3.022181 10 C px
157 2.837617 6 C py 201 2.671223 7 C dyy
246 2.544555 9 C s 243 -2.522282 9 C px
242 2.343470 9 C s 172 -2.244482 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977795D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.666588 15 H pz 340 -0.595709 15 H pz
196 -0.585964 7 C dyz 357 -0.586106 17 H pz
202 0.562514 7 C dyz 271 -0.548917 10 C s
360 0.519146 17 H pz 126 0.506841 5 C s
144 0.418499 5 C dyz 258 -0.410826 9 C dxz
Vector 298 Occ=0.000000D+00 E= 3.984281D+00
MO Center= 1.1D-01, -2.7D-01, 3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.222449 10 C s 126 -8.253027 5 C s
39 -4.640207 2 C s 362 4.659472 18 H s
267 -4.470199 10 C s 288 -4.392264 10 C dyy
188 -4.339517 7 C s 130 4.151997 5 C s
83 -4.113451 3 C dxy 242 -3.788377 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991626D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.687830 14 H pz 330 -0.652103 14 H pz
357 0.626734 17 H pz 347 -0.609146 16 H pz
229 -0.603174 8 C dxz 360 -0.600868 17 H pz
350 0.575215 16 H pz 173 0.565948 6 C dyz
171 -0.558943 6 C dxz 223 0.535194 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016940D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.710003 14 H pz 330 -0.662827 14 H pz
337 -0.644673 15 H pz 202 -0.634354 7 C dyz
340 0.635803 15 H pz 187 -0.541201 7 C pz
158 0.528513 6 C pz 347 0.515615 16 H pz
350 -0.509354 16 H pz 216 0.498848 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.044011D+00
MO Center= -1.2D+00, -4.5D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.884826 6 C s 126 -6.844317 5 C s
130 4.921738 5 C s 68 4.833768 3 C s
184 -4.799660 7 C s 246 -4.773056 9 C s
72 3.964781 3 C s 161 2.795630 6 C py
131 2.654219 5 C px 332 -2.524442 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073477D+00
MO Center= 9.2D-01, 3.8D-02, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.057589 2 C s 213 -3.262494 8 C s
170 3.127048 6 C dxy 342 -3.137036 16 H s
209 2.867432 8 C s 227 2.562919 8 C dxx
322 2.495310 14 H s 74 2.287461 3 C py
199 2.107633 7 C dxy 73 2.078379 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074338D+00
MO Center= 3.7D-02, -1.4D+00, 3.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.036905 2 C s 213 -1.612402 8 C s
170 1.472390 6 C dxy 342 -1.465821 16 H s
209 1.358078 8 C s 227 1.186046 8 C dxx
322 1.172832 14 H s 74 1.114632 3 C py
199 1.028019 7 C dxy 73 1.021438 3 C px
Vector 304 Occ=0.000000D+00 E= 4.085150D+00
MO Center= 1.5D+00, 4.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.809476 9 C dxy 184 3.639296 7 C s
352 -3.480402 17 H s 332 3.059270 15 H s
201 -2.976926 7 C dyy 180 -2.615825 7 C s
141 2.598619 5 C dxy 238 2.375841 9 C s
271 -2.385441 10 C s 155 2.349127 6 C s
Vector 305 Occ=0.000000D+00 E= 4.114000D+00
MO Center= 6.9D-01, -2.8D-02, -2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.844797 5 C s 213 -11.537564 8 C s
155 -11.107951 6 C s 184 10.129068 7 C s
242 9.811384 9 C s 271 -7.241745 10 C s
227 5.472123 8 C dxx 342 -5.233917 16 H s
209 4.608295 8 C s 201 -4.008364 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133650D+00
MO Center= 1.1D+00, 2.9D-01, -6.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.512562 10 C s 155 6.224438 6 C s
184 -5.200983 7 C s 362 -4.152709 18 H s
288 3.771356 10 C dyy 322 3.442753 14 H s
242 3.338859 9 C s 128 -2.987463 5 C py
267 2.608890 10 C s 352 2.439981 17 H s
Vector 307 Occ=0.000000D+00 E= 4.140747D+00
MO Center= 7.4D-01, 9.3D-02, -2.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.625742 5 C dxx 126 -4.674107 5 C s
155 4.539343 6 C s 122 4.198011 5 C s
72 3.671491 3 C s 130 3.641252 5 C s
322 3.390596 14 H s 151 -3.283730 6 C s
172 -3.210089 6 C dyy 64 -3.042830 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156267D+00
MO Center= 7.7D-01, 6.9D-01, -3.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.266144 9 C s 213 6.852398 8 C s
184 -5.584954 7 C s 271 5.351019 10 C s
126 -3.852002 5 C s 238 3.613695 9 C s
43 2.975581 2 C s 246 -2.945930 9 C s
352 -2.913760 17 H s 243 2.668371 9 C px
Vector 309 Occ=0.000000D+00 E= 4.205940D+00
MO Center= 1.2D+00, 6.0D-01, -7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.689167 7 C s 242 9.002747 9 C s
271 -8.383068 10 C s 213 -7.062483 8 C s
155 -6.917676 6 C s 217 6.934550 8 C s
130 5.729711 5 C s 180 -4.495098 7 C s
131 3.729429 5 C px 267 3.683918 10 C s
Vector 310 Occ=0.000000D+00 E= 4.215311D+00
MO Center= -2.4D+00, -7.9D-01, 2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -2.232076 8 C s 271 2.231611 10 C s
155 2.197896 6 C s 69 -1.866639 3 C px
242 -1.835833 9 C s 140 1.738571 5 C dxx
275 1.727045 10 C s 68 1.641504 3 C s
288 -1.596841 10 C dyy 151 -1.562804 6 C s
Vector 311 Occ=0.000000D+00 E= 4.233404D+00
MO Center= 1.4D+00, 2.1D-01, -9.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.072366 8 C s 126 -4.151718 5 C s
217 -4.005511 8 C s 72 3.048635 3 C s
272 -2.685940 10 C px 97 2.469489 4 O s
185 -2.444142 7 C px 130 2.191622 5 C s
140 1.994166 5 C dxx 184 -1.988757 7 C s
Vector 312 Occ=0.000000D+00 E= 4.237077D+00
MO Center= -7.6D-02, -1.2D-01, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.520549 9 C s 213 -3.078227 8 C s
217 2.793509 8 C s 244 2.516867 9 C py
215 2.460187 8 C py 246 -2.290511 9 C s
257 -2.193023 9 C dxy 43 2.075137 2 C s
159 -1.960716 6 C s 275 -1.809786 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261028D+00
MO Center= 1.5D-02, -1.2D-01, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.827251 8 C py 242 3.829259 9 C s
39 3.760090 2 C s 244 3.060214 9 C py
185 -2.827519 7 C px 155 -2.673651 6 C s
246 -2.294112 9 C s 217 1.898687 8 C s
273 -1.904679 10 C py 40 1.731921 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291670D+00
MO Center= -4.6D-01, -1.1D+00, 8.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.511409 8 C s 40 5.314249 2 C px
126 4.172714 5 C s 69 -4.019765 3 C px
10 3.797130 1 O s 242 3.689186 9 C s
215 2.831648 8 C py 185 -2.671156 7 C px
97 -2.601498 4 O s 213 -2.608048 8 C s
Vector 315 Occ=0.000000D+00 E= 4.358932D+00
MO Center= 9.8D-01, 4.1D-01, -5.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.233073 5 C s 209 4.128268 8 C s
242 3.983574 9 C s 39 3.914239 2 C s
238 -3.887168 9 C s 342 -3.690380 16 H s
230 3.620546 8 C dyy 130 -3.566552 5 C s
180 -3.456735 7 C s 213 -3.466956 8 C s
Vector 316 Occ=0.000000D+00 E= 4.399555D+00
MO Center= 1.5D-03, -8.8D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.730815 5 C py 43 7.212173 2 C s
272 -7.021128 10 C px 243 -4.870684 9 C px
185 4.774982 7 C px 215 -4.614265 8 C py
156 3.999705 6 C px 242 3.757892 9 C s
157 3.672383 6 C py 159 -3.458462 6 C s
Vector 317 Occ=0.000000D+00 E= 4.413906D+00
MO Center= 4.7D-01, -3.5D-01, 4.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.948761 5 C py 272 -4.871490 10 C px
157 4.375817 6 C py 185 4.201001 7 C px
215 -3.922622 8 C py 156 3.885880 6 C px
141 3.497486 5 C dxy 243 -3.386010 9 C px
246 2.664358 9 C s 83 2.587780 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475378D+00
MO Center= 1.5D+00, 2.9D-01, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.160312 17 H s 362 -6.718074 18 H s
170 6.639707 6 C dxy 257 5.792007 9 C dxy
288 5.642794 10 C dyy 322 5.169496 14 H s
184 4.632595 7 C s 155 -4.543203 6 C s
332 -4.499364 15 H s 188 -3.650039 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521409D+00
MO Center= 5.8D-01, 3.6D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.668584 5 C s 213 -5.279470 8 C s
180 -5.169330 7 C s 122 -4.832269 5 C s
230 4.690681 8 C dyy 151 4.605172 6 C s
209 4.598512 8 C s 238 -4.533875 9 C s
322 -4.524250 14 H s 143 -4.481987 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.592905D+00
MO Center= 6.0D-01, -3.4D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.627850 10 C s 126 -7.127819 5 C s
155 6.967107 6 C s 342 5.788289 16 H s
143 5.711840 5 C dyy 242 -5.475218 9 C s
170 -5.405752 6 C dxy 68 -5.330679 3 C s
227 -4.848561 8 C dxx 130 4.602314 5 C s
Vector 321 Occ=0.000000D+00 E= 4.692287D+00
MO Center= 1.4D+00, 9.0D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.805762 7 C s 362 2.743389 18 H s
246 -2.121606 9 C s 271 -1.949846 10 C s
288 -1.925941 10 C dyy 332 -1.637116 15 H s
277 1.576616 10 C py 131 1.493439 5 C px
333 -1.492542 15 H s 188 1.407812 7 C s
Vector 322 Occ=0.000000D+00 E= 4.700951D+00
MO Center= 2.0D+00, -1.1D-03, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.311868 5 C s 131 3.416484 5 C px
242 2.559665 9 C s 217 2.457210 8 C s
72 2.321692 3 C s 213 2.315994 8 C s
246 -2.211772 9 C s 170 2.195969 6 C dxy
322 2.162955 14 H s 188 -2.136314 7 C s
Vector 323 Occ=0.000000D+00 E= 4.781198D+00
MO Center= -1.2D-01, -6.0D-01, 5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.083067 2 C s 131 3.678304 5 C px
155 3.475204 6 C s 159 -3.013946 6 C s
74 2.918930 3 C py 271 2.668695 10 C s
73 2.637015 3 C px 246 -2.564763 9 C s
217 2.513034 8 C s 170 -2.415099 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959849D+00
MO Center= 1.8D-01, -7.3D-02, 3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.071386 5 C s 43 -3.836432 2 C s
188 -3.527313 7 C s 217 3.355297 8 C s
72 2.896508 3 C s 131 2.536029 5 C px
123 -2.323237 5 C px 126 2.125154 5 C s
73 -1.884123 3 C px 122 -1.843780 5 C s
Vector 325 Occ=0.000000D+00 E= 5.014634D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.275470 2 C pz 51 -1.111477 2 C dyz
49 0.841901 2 C dxz 307 0.697792 12 H pz
302 0.681189 12 H s 312 -0.675571 13 H s
303 -0.627161 12 H s 313 0.625788 13 H s
317 0.625151 13 H pz 96 0.477768 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042652D+00
MO Center= -2.4D+00, -1.3D-01, 2.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.271248 4 O pz 92 -1.019990 4 O pz
9 0.910196 1 O pz 100 -0.861529 4 O pz
5 -0.736460 1 O pz 13 -0.650053 1 O pz
133 0.642057 5 C pz 75 -0.539377 3 C pz
104 0.500550 4 O pz 304 -0.472177 12 H s
Vector 327 Occ=0.000000D+00 E= 5.090930D+00
MO Center= 1.9D+00, 8.3D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.916107 5 C py 286 -1.836880 10 C dxy
141 1.698689 5 C dxy 182 1.564605 7 C py
211 1.543643 8 C py 180 -1.477546 7 C s
124 1.459039 5 C py 228 -1.464833 8 C dxy
155 -1.384585 6 C s 153 1.330637 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105745D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.063852 9 C py 259 -1.910392 9 C dyy
352 1.856546 17 H s 217 -1.793597 8 C s
209 1.731968 8 C s 257 1.716530 9 C dxy
275 1.706851 10 C s 246 1.698244 9 C s
43 -1.673558 2 C s 362 -1.658632 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113691D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.666606 2 C pz 9 -1.257865 1 O pz
304 1.015421 12 H s 75 -1.004490 3 C pz
314 -1.002157 13 H s 5 0.984478 1 O pz
13 0.974803 1 O pz 96 0.833817 4 O pz
312 0.666109 13 H s 302 -0.662667 12 H s
Vector 330 Occ=0.000000D+00 E= 5.145678D+00
MO Center= 1.2D+00, 2.2D-02, -7.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.610652 2 C s 130 -2.927374 5 C s
74 2.693190 3 C py 332 2.595050 15 H s
201 -2.518460 7 C dyy 188 2.043965 7 C s
277 1.890350 10 C py 73 1.852092 3 C px
151 1.854703 6 C s 172 1.790006 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.240094D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.066765 8 C dxx 257 4.759909 9 C dxy
201 -4.549473 7 C dyy 342 -4.219612 16 H s
170 -3.781030 6 C dxy 352 3.784114 17 H s
332 3.603625 15 H s 68 -3.505043 3 C s
288 3.373933 10 C dyy 180 -3.044612 7 C s
Vector 332 Occ=0.000000D+00 E= 5.293145D+00
MO Center= 1.3D+00, 6.4D-01, -8.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.666329 7 C px 199 -2.467721 7 C dxy
228 2.471165 8 C dxy 124 2.397514 5 C py
211 -2.396318 8 C py 141 2.235624 5 C dxy
152 2.209611 6 C px 268 -2.134372 10 C px
188 -2.039524 7 C s 246 2.017667 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399587D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.475407 5 C dxy 43 4.169744 2 C s
130 -3.380198 5 C s 74 2.557181 3 C py
69 -2.469043 3 C px 127 -2.167172 5 C px
288 2.176032 10 C dyy 267 2.127125 10 C s
83 2.107199 3 C dxy 73 2.040909 3 C px
Vector 334 Occ=0.000000D+00 E= 5.804949D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.432275 2 C s 70 2.963075 3 C py
43 2.666710 2 C s 127 2.144863 5 C px
82 2.094568 3 C dxx 271 -1.821595 10 C s
74 1.706744 3 C py 69 1.649219 3 C px
68 -1.453849 3 C s 73 1.320711 3 C px
Vector 335 Occ=0.000000D+00 E= 5.982138D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.000458 8 C s 292 1.784510 11 H s
72 -1.626607 3 C s 8 -1.550857 1 O py
7 1.177704 1 O px 126 -1.160344 5 C s
127 1.133235 5 C px 39 1.122994 2 C s
160 -1.094096 6 C px 130 -1.060593 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277392D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.719424 3 C dxy 143 2.387934 5 C dyy
65 2.371531 3 C px 155 2.093414 6 C s
66 -1.724640 3 C py 95 -1.716438 4 O py
94 1.647306 4 O px 170 -1.654361 6 C dxy
217 1.640422 8 C s 257 1.592317 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806481D+00
MO Center= -2.1D+00, 7.2D-01, 2.7D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.387251 4 O dxz 109 1.356721 4 O dyz
113 -0.741776 4 O dxz 115 -0.726350 4 O dyz
84 0.452714 3 C dxz 86 0.452483 3 C dyz
57 0.436046 2 C dyz 142 0.349735 5 C dxz
22 0.149052 1 O dyz 289 -0.143349 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938556D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.927658 1 O dyz 28 -1.186724 1 O dyz
57 0.575829 2 C dyz 55 -0.404958 2 C dxz
20 0.338466 1 O dxz 302 -0.322537 12 H s
312 0.319788 13 H s 13 -0.270064 1 O pz
300 0.258332 11 H pz 19 0.229337 1 O dxy
Vector 339 Occ=0.000000D+00 E= 6.942781D+00
MO Center= -2.2D+00, 5.0D-01, 2.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.650526 3 C dxy 39 1.600625 2 C s
217 -1.175211 8 C s 106 1.049942 4 O dxy
110 -0.890462 4 O dzz 141 0.824147 5 C dxy
112 -0.748257 4 O dxy 127 0.743215 5 C px
69 0.717056 3 C px 35 -0.711921 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989301D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.293668 1 O dxz 109 -1.044552 4 O dyz
107 1.008496 4 O dxz 26 -0.843044 1 O dxz
115 0.734804 4 O dyz 113 -0.704269 4 O dxz
42 0.491367 2 C pz 57 -0.455072 2 C dyz
84 -0.390061 3 C dxz 86 0.391250 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093068D+00
MO Center= -2.6D+00, -5.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.452731 1 O dxz 26 -1.080123 1 O dxz
109 0.979155 4 O dyz 107 -0.944721 4 O dxz
55 -0.850386 2 C dxz 115 -0.759971 4 O dyz
113 0.732792 4 O dxz 84 0.617596 3 C dxz
86 -0.609486 3 C dyz 100 0.434711 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.205393D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.754509 1 O s 43 -2.585132 2 C s
130 1.745131 5 C s 19 -1.393767 1 O dxy
217 1.321293 8 C s 12 1.292701 1 O py
74 -1.251938 3 C py 292 -1.207380 11 H s
40 1.165443 2 C px 25 1.120279 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.286571D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.219597 1 O s 97 2.714863 4 O s
39 -2.413564 2 C s 130 2.375812 5 C s
70 -2.338362 3 C py 271 2.174869 10 C s
188 -1.943932 7 C s 128 1.933380 5 C py
68 1.824187 3 C s 72 1.612452 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329616D+00
MO Center= -2.3D+00, 2.9D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.041902 4 O s 271 2.960916 10 C s
85 -2.630884 3 C dyy 10 -2.612046 1 O s
70 -2.180141 3 C py 98 2.125464 4 O px
35 1.912611 2 C s 128 1.900853 5 C py
39 -1.890673 2 C s 126 -1.751278 5 C s
Vector 345 Occ=0.000000D+00 E= 7.359876D+00
MO Center= -2.3D+00, 2.2D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.137322 4 O s 82 -2.713305 3 C dxx
141 2.355617 5 C dxy 126 -2.208286 5 C s
43 -2.132971 2 C s 99 -2.098118 4 O py
130 1.657883 5 C s 74 -1.600021 3 C py
170 1.593207 6 C dxy 83 1.495912 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.497677D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.352366 2 C s 246 -2.597199 9 C s
74 2.521317 3 C py 72 2.464886 3 C s
217 -2.404967 8 C s 73 2.257753 3 C px
97 -2.219177 4 O s 276 2.122212 10 C px
292 1.813511 11 H s 131 1.703015 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557315D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.378388 8 C s 180 3.053725 7 C s
238 3.053950 9 C s 151 2.988494 6 C s
267 2.894957 10 C s 122 2.345447 5 C s
213 2.285463 8 C s 126 2.037420 5 C s
130 -2.018318 5 C s 242 1.855894 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689476D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.660102 6 C s 238 -3.669480 9 C s
180 3.387643 7 C s 267 -3.307087 10 C s
242 -2.788212 9 C s 184 2.639108 7 C s
155 2.467522 6 C s 271 -2.337458 10 C s
168 -1.671347 6 C dzz 166 -1.660652 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701383D+00
MO Center= 1.3D+00, 4.4D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.518510 5 C s 209 -3.688780 8 C s
126 3.301001 5 C s 213 -3.090033 8 C s
267 2.571001 10 C s 217 -2.133962 8 C s
139 -2.049110 5 C dzz 134 -2.017587 5 C dxx
180 -2.022508 7 C s 137 -2.005448 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.828324D+00
MO Center= -1.6D+00, -1.5D+00, 2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.058541 2 C s 35 5.515174 2 C s
43 4.449757 2 C s 217 4.122276 8 C s
47 -3.148590 2 C dxx 52 -3.160548 2 C dzz
50 -3.139374 2 C dyy 53 -3.088762 2 C dxx
58 -3.072779 2 C dzz 56 -2.966834 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.845080D+00
MO Center= -1.0D+00, -6.6D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.316956 3 C s 64 5.950393 3 C s
79 -2.949064 3 C dyy 76 -2.931022 3 C dxx
81 -2.934075 3 C dzz 85 -2.537283 3 C dyy
87 -2.445796 3 C dzz 82 -2.426114 3 C dxx
72 -1.990453 3 C s 246 1.728853 9 C s
Vector 352 Occ=0.000000D+00 E= 8.940057D+00
MO Center= 1.6D+00, 4.3D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.368816 9 C s 155 5.601184 6 C s
246 -5.302587 9 C s 271 -3.874242 10 C s
217 3.201080 8 C s 238 3.196837 9 C s
184 -3.175461 7 C s 151 2.997381 6 C s
275 -2.919397 10 C s 213 -2.888457 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946248D+00
MO Center= 1.4D+00, 5.5D-01, -9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.761478 8 C s 130 6.990173 5 C s
188 -6.267934 7 C s 213 -5.545179 8 C s
126 -5.354590 5 C s 184 5.288195 7 C s
159 -4.373881 6 C s 271 4.345603 10 C s
68 4.096184 3 C s 275 -3.657782 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054843D+00
MO Center= 1.3D+00, 5.0D-01, -8.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.218374 5 C s 155 -6.909900 6 C s
271 -6.510896 10 C s 184 6.268768 7 C s
242 6.036589 9 C s 213 -5.637606 8 C s
217 2.497972 8 C s 68 -2.483509 3 C s
151 -2.409701 6 C s 122 2.304439 5 C s
Vector 355 Occ=0.000000D+00 E= 1.779433D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.014983 1 O s 10 6.010998 1 O s
43 3.893834 2 C s 14 -3.189680 1 O s
97 -3.186004 4 O s 18 -3.036179 1 O dxx
21 -3.027010 1 O dyy 23 -3.037715 1 O dzz
93 -3.023553 4 O s 130 -2.715245 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784053D+01
MO Center= -2.3D+00, 3.5D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.085272 4 O s 93 6.865756 4 O s
43 3.805303 2 C s 6 3.174873 1 O s
105 -3.042079 4 O dxx 108 -3.040115 4 O dyy
110 -3.032565 4 O dzz 116 -2.643659 4 O dzz
111 -2.585188 4 O dxx 114 -2.581239 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455916D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.855170 9 C s 180 2.792837 7 C s
209 2.762059 8 C s 184 2.742783 7 C s
238 2.748693 9 C s 151 2.668963 6 C s
39 2.543791 2 C s 267 2.360314 10 C s
72 -2.277453 3 C s 155 2.226618 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561289D+01
MO Center= 1.3D-01, -2.9D-01, 3.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.764691 8 C s 39 6.374537 2 C s
213 -5.368628 8 C s 68 4.957231 3 C s
159 -4.322957 6 C s 43 4.190145 2 C s
35 3.515573 2 C s 209 -3.435353 8 C s
131 3.332574 5 C px 64 3.077743 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573532D+01
MO Center= -5.9D-02, -2.5D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.030376 2 C s 68 -4.370610 3 C s
155 -4.142453 6 C s 267 2.911156 10 C s
43 2.718977 2 C s 31 -2.688067 2 C s
35 2.677916 2 C s 151 -2.535223 6 C s
53 -2.134648 2 C dxx 180 -2.103274 7 C s
Vector 360 Occ=0.000000D+00 E= 3.581445D+01
MO Center= 2.1D+00, 4.4D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.008214 9 C s 184 -5.892813 7 C s
246 -4.232735 9 C s 238 3.903482 9 C s
155 3.748851 6 C s 180 -3.369394 7 C s
234 -3.327370 9 C s 176 2.810039 7 C s
256 -2.720902 9 C dxx 248 -2.575961 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593872D+01
MO Center= 7.4D-01, -1.3D-01, -2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.626599 8 C s 188 -6.156449 7 C s
43 -5.982516 2 C s 130 5.915774 5 C s
271 5.885477 10 C s 39 -5.231215 2 C s
184 4.376190 7 C s 213 -4.021462 8 C s
267 3.280708 10 C s 74 -2.955400 3 C py
Vector 362 Occ=0.000000D+00 E= 3.602052D+01
MO Center= 2.1D-01, 4.7D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.444938 8 C s 130 6.394009 5 C s
246 -4.771937 9 C s 213 -4.632119 8 C s
126 -4.349670 5 C s 159 -4.017238 6 C s
275 -4.000476 10 C s 64 -3.845267 3 C s
72 3.660545 3 C s 242 3.623225 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621798D+01
MO Center= 4.1D-01, 2.1D-01, 6.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.902810 5 C s 217 -5.120836 8 C s
68 -4.326682 3 C s 122 4.100316 5 C s
118 -3.042009 5 C s 143 -2.727736 5 C dyy
267 2.726349 10 C s 151 2.641434 6 C s
130 -2.625489 5 C s 85 2.102848 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664524D+01
MO Center= 1.1D+00, 3.7D-01, -6.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.287579 5 C s 155 -5.110196 6 C s
271 -4.703670 10 C s 68 -4.040928 3 C s
184 3.828892 7 C s 242 3.741929 9 C s
267 -3.624974 10 C s 180 3.451320 7 C s
151 -3.226157 6 C s 238 3.227071 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747003D+01
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.152771 1 O s 6 4.969383 1 O s
43 4.501190 2 C s 2 -4.088718 1 O s
14 -3.600776 1 O s 130 -3.122523 5 C s
97 -2.809589 4 O s 1 2.546063 1 O s
24 -2.394081 1 O dxx 27 -2.359851 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760541D+01
MO Center= -2.2D+00, 4.5D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.422817 4 O s 93 4.811061 4 O s
89 -4.100801 4 O s 43 4.040647 2 C s
88 2.548451 4 O s 116 -2.501509 4 O dzz
111 -2.462318 4 O dxx 114 -2.447644 4 O dyy
105 -2.240430 4 O dxx 108 -2.241716 4 O dyy
center of mass
--------------
x = -0.08210849 y = -0.00038261 z = 0.09298396
moments of inertia (a.u.)
------------------
747.027338820210 -582.605954702855 199.493066026499
-582.605954702855 2051.175377715698 55.236857136464
199.493066026499 55.236857136464 2747.589545908717
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.643834 1.778215 1.778215 -1.912596
1 0 1 0 0.036883 0.860239 0.860239 -1.683596
1 0 0 1 -0.168245 -3.216220 -3.216220 6.264195
2 2 0 0 -46.739056 -571.610914 -571.610914 1096.482772
2 1 1 0 -1.867389 -157.872019 -157.872019 313.876649
2 1 0 1 0.282551 54.069831 54.069831 -107.857112
2 0 2 0 -42.193907 -227.427078 -227.427078 412.660249
2 0 1 1 0.165205 15.025521 15.025521 -29.885837
2 0 0 2 -45.407110 -31.069123 -31.069123 16.731136
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907888 -3.150988 0.650684 0.000327 -0.001130 -0.000049
2 C -3.275856 -2.995373 0.394511 -0.000107 0.000700 -0.000293
3 C -2.399066 -0.256319 0.333690 0.000128 -0.000602 0.000808
4 O -3.995822 1.395488 0.500740 -0.000280 0.000112 -0.000183
5 C 0.333590 0.339398 0.058189 0.000240 0.000108 -0.000408
6 C 1.077019 2.874625 -0.014402 -0.000243 -0.000481 0.000051
7 C 3.606051 3.506234 -0.270129 -0.000357 0.000127 0.000050
8 C 5.425337 1.612051 -0.456542 0.000273 -0.000058 -0.000023
9 C 4.705043 -0.915001 -0.386466 -0.000121 -0.000208 -0.000061
10 C 2.171629 -1.550167 -0.128521 -0.000303 0.000315 0.000227
11 H -6.506209 -1.415808 0.710363 -0.000349 0.001201 -0.000071
12 H -2.665997 -3.936075 -1.346883 0.000062 -0.000090 0.000166
13 H -2.341182 -3.966954 1.967201 0.000253 -0.000043 -0.000092
14 H -0.356473 4.320122 0.131384 0.000309 0.000058 -0.000047
15 H 4.166709 5.469983 -0.325715 0.000029 -0.000106 -0.000021
16 H 7.398157 2.105676 -0.655677 -0.000134 -0.000023 0.000042
17 H 6.113937 -2.386961 -0.532023 -0.000032 0.000074 -0.000025
18 H 1.645670 -3.522259 -0.077824 0.000305 0.000047 -0.000071
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 67.07 |
----------------------------------------
| WALL | 0.04 | 67.46 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -460.26453600 -2.1D-05 0.00124 0.00018 0.01166 0.03755 5774.6
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 1.40181 0.00000
2 Stretch 1 11 0.97179 0.00124
3 Stretch 2 3 1.52224 -0.00066
4 Stretch 2 12 1.09596 -0.00008
5 Stretch 2 13 1.09617 0.00007
6 Stretch 3 4 1.21895 0.00026
7 Stretch 3 5 1.48718 -0.00004
8 Stretch 5 6 1.39860 -0.00034
9 Stretch 5 10 1.39844 -0.00013
10 Stretch 6 7 1.38603 -0.00020
11 Stretch 6 14 1.08004 -0.00018
12 Stretch 7 8 1.39330 0.00000
13 Stretch 7 15 1.08109 -0.00009
14 Stretch 8 9 1.39101 -0.00015
15 Stretch 8 16 1.08130 -0.00014
16 Stretch 9 10 1.38884 -0.00018
17 Stretch 9 17 1.08098 -0.00008
18 Stretch 10 18 1.08040 -0.00013
19 Bend 1 2 3 111.15070 -0.00009
20 Bend 1 2 12 110.31640 0.00000
21 Bend 1 2 13 110.32504 0.00014
22 Bend 2 1 11 105.74489 -0.00007
23 Bend 2 3 4 118.03325 -0.00005
24 Bend 2 3 5 120.01843 -0.00004
25 Bend 3 2 12 108.96322 0.00008
26 Bend 3 2 13 108.97322 -0.00006
27 Bend 3 5 6 118.65453 -0.00004
28 Bend 3 5 10 122.11719 0.00002
29 Bend 4 3 5 121.94682 0.00009
30 Bend 5 6 7 120.37070 0.00005
31 Bend 5 6 14 118.67489 0.00011
32 Bend 5 10 9 120.34976 0.00007
33 Bend 5 10 18 120.64573 0.00012
34 Bend 6 5 10 119.22828 0.00002
35 Bend 6 7 8 120.03996 0.00001
36 Bend 6 7 15 119.96239 0.00002
37 Bend 7 6 14 120.95440 -0.00017
38 Bend 7 8 9 120.02552 -0.00010
39 Bend 7 8 16 120.01450 0.00004
40 Bend 8 7 15 119.99765 -0.00003
41 Bend 8 9 10 119.98572 -0.00005
42 Bend 8 9 17 120.12177 0.00001
43 Bend 9 8 16 119.95998 0.00006
44 Bend 9 10 18 119.00443 -0.00019
45 Bend 10 9 17 119.89251 0.00004
46 Bend 12 2 13 107.00525 -0.00008
47 Torsion 1 2 3 4 -0.12036 -0.00001
48 Torsion 1 2 3 5 -179.68378 0.00010
49 Torsion 2 3 5 6 179.42688 -0.00006
50 Torsion 2 3 5 10 -0.59540 -0.00007
51 Torsion 3 2 1 11 0.47451 0.00006
52 Torsion 3 5 6 7 -179.97891 -0.00000
53 Torsion 3 5 6 14 -0.01542 -0.00001
54 Torsion 3 5 10 9 179.93499 -0.00001
55 Torsion 3 5 10 18 0.03866 0.00002
56 Torsion 4 3 2 12 121.65463 -0.00001
57 Torsion 4 3 2 13 -121.91283 -0.00009
58 Torsion 4 3 5 6 -0.11898 0.00006
59 Torsion 4 3 5 10 179.85874 0.00005
60 Torsion 5 3 2 12 -57.90879 0.00010
61 Torsion 5 3 2 13 58.52375 0.00002
62 Torsion 5 6 7 8 -0.00323 0.00000
63 Torsion 5 6 7 15 179.97109 -0.00000
64 Torsion 5 10 9 8 0.09254 0.00002
65 Torsion 5 10 9 17 -179.92133 0.00002
66 Torsion 6 5 10 9 -0.08742 -0.00002
67 Torsion 6 5 10 18 -179.98374 0.00001
68 Torsion 6 7 8 9 0.00769 0.00000
69 Torsion 6 7 8 16 -179.98873 -0.00000
70 Torsion 7 6 5 10 0.04271 0.00000
71 Torsion 7 8 9 10 -0.05226 -0.00001
72 Torsion 7 8 9 17 179.96163 -0.00001
73 Torsion 8 7 6 14 -179.96587 0.00001
74 Torsion 8 9 10 18 179.99055 -0.00000
75 Torsion 9 8 7 15 -179.96661 0.00001
76 Torsion 10 5 6 14 -179.99380 0.00000
77 Torsion 10 9 8 16 179.94417 -0.00001
78 Torsion 11 1 2 12 -120.50868 0.00001
79 Torsion 11 1 2 13 121.47613 0.00003
80 Torsion 14 6 7 15 0.00844 0.00000
81 Torsion 15 7 8 16 0.03696 0.00001
82 Torsion 16 8 9 17 -0.04194 -0.00001
83 Torsion 17 9 10 18 -0.02331 -0.00001
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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57164E-07
Largest S eigenvalue : 5.71443E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.57D-07 1.98D-06 2.80D-06 5.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 5779.0
Time prior to 1st pass: 5779.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2645360446 -9.45D+02 7.36D-05 5.09D-05 5812.6
d= 0,ls=0.0,diis 2 -460.2645423495 -6.30D-06 8.99D-06 5.45D-06 5846.5
d= 0,ls=0.0,diis 3 -460.2645418645 4.85D-07 5.08D-06 1.11D-05 5880.0
Total DFT energy = -460.264541864465
One electron energy = -1584.065889763564
Coulomb energy = 703.118342045169
Exchange-Corr. energy = -63.642232151144
Nuclear repulsion energy = 484.325238005075
Numeric. integr. density = 71.999938496766
Total iterative time = 101.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913961D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043966 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912886D+01
MO Center= -3.1D+00, -1.7D+00, 3.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035668 1 O s 43 0.030677 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028207D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452936 3 C s
68 0.060669 3 C s 64 0.034359 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023708D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452904 2 C s
39 0.078199 2 C s 43 0.053071 2 C s
35 0.030135 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020902D+01
MO Center= 2.1D-01, 1.5D-01, 2.7D-02, r^2= 9.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555860 5 C s 118 0.445066 5 C s
262 0.100610 10 C s 263 0.080598 10 C s
126 0.051356 5 C s 130 -0.042111 5 C s
122 0.036241 5 C s 217 -0.036298 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020743D+01
MO Center= 1.1D+00, -7.9D-01, -6.6D-02, r^2= 9.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555461 10 C s 263 0.444878 10 C s
117 -0.100651 5 C s 118 -0.080585 5 C s
267 0.039981 10 C s 271 0.039546 10 C s
217 0.029993 8 C s 188 -0.028472 7 C s
233 0.027565 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020462D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561927 8 C s 205 0.450222 8 C s
213 0.052625 8 C s 233 0.050707 9 C s
217 -0.050323 8 C s 234 0.040726 9 C s
209 0.037484 8 C s 130 -0.036457 5 C s
175 0.032190 7 C s 176 0.025890 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020137D+01
MO Center= 2.5D+00, -4.7D-01, -2.0D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561977 9 C s 234 0.450227 9 C s
242 0.051031 9 C s 204 -0.050299 8 C s
205 -0.040214 8 C s 238 0.037062 9 C s
217 0.034494 8 C s 262 -0.027601 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020058D+01
MO Center= 6.9D-01, 1.5D+00, -2.0D-02, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540240 6 C s 147 0.432772 6 C s
175 0.163816 7 C s 176 0.131352 7 C s
155 0.041111 6 C s 151 0.038555 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019949D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.539798 7 C s 176 0.432434 7 C s
146 -0.164483 6 C s 147 -0.131638 6 C s
184 0.050252 7 C s 217 0.036305 8 C s
180 0.036072 7 C s 188 -0.033543 7 C s
204 -0.031102 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075129D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.429745 4 O s 97 0.307591 4 O s
64 0.205464 3 C s 6 0.182090 1 O s
89 -0.148318 4 O s 10 0.110607 1 O s
35 0.098718 2 C s 88 -0.096292 4 O s
68 0.094254 3 C s 60 -0.091093 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024025D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474904 1 O s 10 0.314479 1 O s
93 -0.206212 4 O s 2 -0.160153 1 O s
97 -0.150954 4 O s 35 0.127874 2 C s
1 -0.103827 1 O s 291 0.080705 11 H s
89 0.070532 4 O s 36 -0.067761 2 C px
Vector 13 Occ=2.000000D+00 E=-8.863285D-01
MO Center= 1.4D+00, 4.4D-01, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220871 5 C s 267 0.220400 10 C s
151 0.205562 6 C s 209 0.200450 8 C s
238 0.198276 9 C s 180 0.192098 7 C s
126 0.085064 5 C s 118 -0.083868 5 C s
263 -0.080095 10 C s 147 -0.074908 6 C s
Vector 14 Occ=2.000000D+00 E=-7.937224D-01
MO Center= 8.9D-01, 2.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260597 5 C s 209 -0.250960 8 C s
180 -0.185946 7 C s 64 0.164417 3 C s
267 0.134996 10 C s 238 -0.124589 9 C s
35 0.114513 2 C s 93 -0.113015 4 O s
97 -0.106378 4 O s 118 -0.097648 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749226D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278815 6 C s 238 -0.271703 9 C s
267 -0.224590 10 C s 180 0.219015 7 C s
242 -0.103742 9 C s 147 -0.103042 6 C s
234 0.101204 9 C s 155 0.096212 6 C s
263 0.082961 10 C s 176 -0.081535 7 C s
Vector 16 Occ=2.000000D+00 E=-7.288000D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342625 2 C s 64 0.178400 3 C s
6 -0.155862 1 O s 209 0.152145 8 C s
31 -0.119606 2 C s 267 -0.117781 10 C s
130 0.109928 5 C s 10 -0.107068 1 O s
66 -0.101319 3 C py 39 0.095899 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490223D-01
MO Center= 7.5D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226674 8 C s 122 0.184038 5 C s
267 -0.172563 10 C s 35 -0.151924 2 C s
64 0.149787 3 C s 180 -0.138648 7 C s
43 0.115533 2 C s 65 0.103356 3 C px
130 -0.103829 5 C s 151 -0.092713 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304554D-01
MO Center= 1.3D+00, 3.8D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225736 9 C s 151 0.220684 6 C s
180 -0.181791 7 C s 267 -0.179669 10 C s
124 0.133387 5 C py 211 -0.127133 8 C py
120 0.094450 5 C py 35 0.092907 2 C s
207 -0.091133 8 C py 268 0.091033 10 C px
Vector 19 Occ=2.000000D+00 E=-5.787213D-01
MO Center= -5.4D-02, -1.5D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234233 3 C s 217 0.139332 8 C s
93 -0.138216 4 O s 123 -0.125144 5 C px
97 -0.123697 4 O s 122 -0.107944 5 C s
37 0.107054 2 C py 238 0.104161 9 C s
153 0.102497 6 C py 7 -0.101098 1 O px
Vector 20 Occ=2.000000D+00 E=-5.499705D-01
MO Center= -1.8D-01, -1.6D-01, 6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214576 2 C s 37 -0.135291 2 C py
74 0.133878 3 C py 8 -0.121865 1 O py
73 0.112470 3 C px 66 0.109620 3 C py
130 -0.104448 5 C s 65 0.098919 3 C px
269 -0.098307 10 C py 362 0.096410 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144140D-01
MO Center= -3.4D-02, 1.5D-01, 4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142853 4 O px 97 -0.139165 4 O s
64 0.135814 3 C s 210 -0.128135 8 C px
151 -0.120299 6 C s 180 0.114508 7 C s
93 -0.111210 4 O s 66 0.108375 3 C py
8 -0.107727 1 O py 98 0.107802 4 O px
Vector 22 Occ=2.000000D+00 E=-4.853115D-01
MO Center= -1.7D+00, -1.2D+00, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243817 2 C pz 34 0.171679 2 C pz
302 -0.155471 12 H s 312 0.150258 13 H s
67 0.146267 3 C pz 42 0.133103 2 C pz
9 0.130115 1 O pz 96 0.116569 4 O pz
301 -0.108673 12 H s 13 0.106832 1 O pz
Vector 23 Occ=2.000000D+00 E=-4.849899D-01
MO Center= -1.0D-01, 1.5D-01, 6.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.223365 2 C s 97 0.165291 4 O s
130 -0.164485 5 C s 95 0.156442 4 O py
65 0.147965 3 C px 93 0.143230 4 O s
74 0.126052 3 C py 91 0.111007 4 O py
99 0.109004 4 O py 72 -0.105638 3 C s
Vector 24 Occ=2.000000D+00 E=-4.754198D-01
MO Center= 2.6D-01, -1.7D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163301 5 C s 7 0.145787 1 O px
72 0.143567 3 C s 268 -0.136198 10 C px
36 -0.127985 2 C px 124 -0.127206 5 C py
182 0.114663 7 C py 43 -0.113198 2 C s
239 0.113351 9 C px 11 0.106333 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651467D-01
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157746 9 C py 153 0.145772 6 C py
122 -0.141289 5 C s 181 -0.110888 7 C px
236 0.111357 9 C py 211 -0.110007 8 C py
94 0.104253 4 O px 209 0.104327 8 C s
149 0.101955 6 C py 182 -0.099046 7 C py
Vector 26 Occ=2.000000D+00 E=-4.488945D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156899 9 C px 152 0.151287 6 C px
322 -0.132709 14 H s 352 0.129638 17 H s
269 -0.128121 10 C py 182 -0.127355 7 C py
153 -0.123991 6 C py 240 -0.110678 9 C py
235 0.109903 9 C px 148 0.105626 6 C px
Vector 27 Occ=2.000000D+00 E=-4.326826D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172734 1 O px 94 -0.165126 4 O px
95 0.144497 4 O py 97 0.144081 4 O s
130 0.137495 5 C s 11 0.133198 1 O px
36 -0.129917 2 C px 66 -0.124030 3 C py
37 0.118698 2 C py 3 0.117569 1 O px
Vector 28 Occ=2.000000D+00 E=-4.106430D-01
MO Center= -3.5D-01, -5.3D-03, 8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.181535 4 O pz 100 0.154434 4 O pz
125 0.153811 5 C pz 67 0.139912 3 C pz
92 0.123762 4 O pz 38 -0.118767 2 C pz
154 0.114500 6 C pz 270 0.111549 10 C pz
9 -0.100288 1 O pz 121 0.097874 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.877956D-01
MO Center= 1.4D+00, 4.0D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.157946 8 C px 152 0.138621 6 C px
181 -0.136060 7 C px 342 0.135686 16 H s
239 -0.133951 9 C px 268 0.133068 10 C px
341 0.117222 16 H s 206 0.110867 8 C px
214 0.100763 8 C px 240 -0.100633 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806310D-01
MO Center= 6.1D-02, 3.9D-01, 4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247730 4 O pz 100 0.211350 4 O pz
92 0.168788 4 O pz 67 0.139062 3 C pz
212 -0.137205 8 C pz 241 -0.133613 9 C pz
183 -0.123313 7 C pz 270 -0.108424 10 C pz
63 0.094460 3 C pz 154 -0.092911 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717951D-01
MO Center= 8.6D-01, 3.7D-01, -4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136350 8 C py 124 0.126664 5 C py
322 -0.124900 14 H s 182 0.119956 7 C py
153 -0.118184 6 C py 240 0.114608 9 C py
8 0.112307 1 O py 43 -0.109789 2 C s
269 -0.110128 10 C py 352 -0.107676 17 H s
Vector 32 Occ=2.000000D+00 E=-3.566636D-01
MO Center= -1.8D+00, -8.6D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268271 1 O py 12 0.214707 1 O py
4 0.187370 1 O py 10 -0.182727 1 O s
6 -0.136372 1 O s 94 0.134006 4 O px
66 0.132291 3 C py 7 0.131451 1 O px
11 0.119905 1 O px 98 0.116890 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925141D-01
MO Center= -1.1D+00, -6.9D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.298051 1 O pz 13 0.275643 1 O pz
5 0.205090 1 O pz 212 0.128445 8 C pz
125 -0.123506 5 C pz 183 0.123459 7 C pz
303 0.112525 12 H s 313 -0.111954 13 H s
96 0.111121 4 O pz 270 -0.108836 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.845578D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265878 4 O py 99 0.258998 4 O py
94 0.250275 4 O px 98 0.243868 4 O px
91 0.186289 4 O py 90 0.173853 4 O px
37 0.160548 2 C py 130 -0.144475 5 C s
123 0.133183 5 C px 217 -0.124454 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810787D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219665 6 C pz 241 -0.218843 9 C pz
245 -0.181863 9 C pz 158 0.178689 6 C pz
183 0.166765 7 C pz 270 -0.165447 10 C pz
150 0.144332 6 C pz 237 -0.144068 9 C pz
187 0.138620 7 C pz 274 -0.137430 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774773D-01
MO Center= -3.1D-01, -3.8D-01, 7.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254509 1 O pz 13 0.238265 1 O pz
125 0.184569 5 C pz 5 0.175325 1 O pz
212 -0.173870 8 C pz 129 0.147511 5 C pz
216 -0.144672 8 C pz 121 0.119390 5 C pz
208 -0.114286 8 C pz 270 0.112479 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.269759D-02
MO Center= 9.6D-02, 2.7D-01, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.304134 5 C pz 71 0.298383 3 C pz
67 0.236048 3 C pz 216 0.234996 8 C pz
100 -0.224296 4 O pz 162 -0.213663 6 C pz
96 -0.202099 4 O pz 220 0.190848 8 C pz
278 -0.186384 10 C pz 212 0.178750 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.664172D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.477213 10 C pz 249 0.452564 9 C pz
191 -0.395415 7 C pz 162 0.359727 6 C pz
274 -0.314851 10 C pz 245 0.311433 9 C pz
158 0.302490 6 C pz 187 -0.303803 7 C pz
154 0.206820 6 C pz 183 -0.206827 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.632260D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.964179 2 C s 131 4.538401 5 C px
217 3.928780 8 C s 130 3.061184 5 C s
159 -2.330301 6 C s 246 -2.159559 9 C s
354 -1.978498 17 H s 72 1.960670 3 C s
74 1.448939 3 C py 247 1.354229 9 C px
Vector 40 Occ=0.000000D+00 E=-6.899527D-04
MO Center= 1.7D+00, 1.5D-01, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.122242 2 C s 188 -2.360695 7 C s
344 2.295549 16 H s 334 1.940044 15 H s
218 -1.894882 8 C px 364 -1.729179 18 H s
277 -1.649043 10 C py 159 -1.427050 6 C s
131 1.252857 5 C px 247 1.230891 9 C px
Vector 41 Occ=0.000000D+00 E= 5.768932D-03
MO Center= 8.7D-01, 6.3D-01, -4.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.217995 9 C s 217 3.064412 8 C s
334 -2.464932 15 H s 354 2.345387 17 H s
324 -2.269336 14 H s 130 2.199847 5 C s
275 -2.101497 10 C s 190 1.997392 7 C py
160 -1.850377 6 C px 219 -1.828629 8 C py
Vector 42 Occ=0.000000D+00 E= 1.148264D-02
MO Center= 4.7D-01, 8.8D-02, 4.3D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.021457 13 H s 304 1.009804 12 H s
220 -0.756736 8 C pz 191 0.562652 7 C pz
46 0.487979 2 C pz 249 0.455972 9 C pz
71 0.401275 3 C pz 216 -0.312017 8 C pz
129 -0.282149 5 C pz 133 -0.267470 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.070815D-02
MO Center= -9.8D-02, -6.4D-02, 4.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.959511 18 H s 130 -3.494882 5 C s
277 3.218346 10 C py 334 3.026625 15 H s
344 -3.027426 16 H s 72 -2.876913 3 C s
246 2.792049 9 C s 218 2.417140 8 C px
131 -2.400598 5 C px 190 -2.249791 7 C py
Vector 44 Occ=0.000000D+00 E= 2.544613D-02
MO Center= -8.2D-02, -1.5D+00, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.580326 12 H s 314 -3.590864 13 H s
46 2.367739 2 C pz 75 -1.494394 3 C pz
133 1.021768 5 C pz 249 -0.593604 9 C pz
191 -0.342374 7 C pz 17 -0.246112 1 O pz
44 0.241815 2 C px 104 0.239203 4 O pz
Vector 45 Occ=0.000000D+00 E= 2.721544D-02
MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.118083 5 C s 354 -4.755564 17 H s
324 -4.226552 14 H s 344 4.121284 16 H s
248 -4.095604 9 C py 218 -3.924163 8 C px
161 3.798521 6 C py 217 3.612613 8 C s
246 -3.363144 9 C s 43 -3.224623 2 C s
Vector 46 Occ=0.000000D+00 E= 3.958488D-02
MO Center= -1.9D-01, -1.4D-01, 6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.022215 9 C s 130 -8.999339 5 C s
72 -8.251319 3 C s 131 -8.113937 5 C px
161 -5.854921 6 C py 159 4.266006 6 C s
43 -4.056822 2 C s 188 3.940447 7 C s
275 3.897702 10 C s 73 -3.373889 3 C px
Vector 47 Occ=0.000000D+00 E= 5.193656D-02
MO Center= 9.9D-01, 1.4D+00, -4.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.057986 8 C s 130 11.939285 5 C s
188 -8.326411 7 C s 190 6.877494 7 C py
159 -6.275411 6 C s 334 -6.285504 15 H s
43 -5.199182 2 C s 218 -4.983526 8 C px
275 -4.996750 10 C s 324 4.968445 14 H s
Vector 48 Occ=0.000000D+00 E= 5.920243D-02
MO Center= 1.5D+00, 5.3D-01, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.574347 13 H s 304 -1.502766 12 H s
133 1.403937 5 C pz 75 -1.143142 3 C pz
220 -0.864516 8 C pz 162 -0.633424 6 C pz
278 -0.626225 10 C pz 249 0.264205 9 C pz
191 -0.244410 7 C pz 187 0.220259 7 C pz
Vector 49 Occ=0.000000D+00 E= 6.192721D-02
MO Center= -3.6D-03, -1.3D+00, 3.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.067053 2 C s 364 7.132166 18 H s
130 -5.777260 5 C s 354 -5.182793 17 H s
188 5.058659 7 C s 277 4.683198 10 C py
248 -4.212505 9 C py 72 -3.641775 3 C s
275 -3.391871 10 C s 74 2.660572 3 C py
Vector 50 Occ=0.000000D+00 E= 7.391495D-02
MO Center= -2.4D-01, -1.0D+00, 6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.392546 2 C s 131 16.855667 5 C px
246 -9.685303 9 C s 159 -8.813362 6 C s
74 8.361524 3 C py 45 6.350227 2 C py
73 6.188575 3 C px 188 -5.789859 7 C s
72 5.465503 3 C s 130 5.134971 5 C s
Vector 51 Occ=0.000000D+00 E= 7.746361D-02
MO Center= 1.0D+00, 3.8D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.382347 9 C pz 162 -1.358557 6 C pz
133 1.304127 5 C pz 75 -1.036266 3 C pz
314 0.737719 13 H s 304 -0.718420 12 H s
278 -0.678804 10 C pz 46 -0.468688 2 C pz
131 0.303938 5 C px 303 -0.232742 12 H s
Vector 52 Occ=0.000000D+00 E= 9.623704D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.996407 2 C s 131 15.569299 5 C px
217 13.879610 8 C s 130 11.788158 5 C s
159 -10.811292 6 C s 246 -8.973233 9 C s
73 7.513775 3 C px 72 7.368709 3 C s
188 -7.278494 7 C s 277 -5.964670 10 C py
Vector 53 Occ=0.000000D+00 E= 9.923795D-02
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.024022 8 C s 130 8.728245 5 C s
248 -7.959162 9 C py 275 -7.057390 10 C s
276 -4.657024 10 C px 73 -4.505642 3 C px
131 4.496423 5 C px 246 -4.463395 9 C s
160 -4.247759 6 C px 354 -4.148105 17 H s
Vector 54 Occ=0.000000D+00 E= 9.982073D-02
MO Center= 6.6D-01, -3.0D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.193207 5 C pz 304 -2.082983 12 H s
278 -1.944596 10 C pz 191 1.919196 7 C pz
314 1.878291 13 H s 162 -1.720167 6 C pz
75 -1.695623 3 C pz 217 0.504845 8 C s
73 -0.478631 3 C px 276 -0.410309 10 C px
Vector 55 Occ=0.000000D+00 E= 1.035816D-01
MO Center= 9.0D-01, 7.0D-02, -4.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.842970 8 C s 159 -14.800416 6 C s
275 -12.587789 10 C s 130 9.386582 5 C s
218 -9.105475 8 C px 188 -8.835334 7 C s
131 8.009116 5 C px 344 7.415387 16 H s
43 6.648670 2 C s 246 -6.204089 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082175D-01
MO Center= 2.5D+00, 1.2D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.045001 3 C s 188 -6.808154 7 C s
218 -6.587873 8 C px 334 6.347462 15 H s
277 -6.022493 10 C py 130 5.960494 5 C s
43 5.780503 2 C s 344 5.769307 16 H s
190 -5.381412 7 C py 246 -4.868279 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141228D-01
MO Center= 2.4D-02, -1.5D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.528575 2 C pz 314 -2.374832 13 H s
304 2.349656 12 H s 220 1.755815 8 C pz
191 -1.426965 7 C pz 130 1.103783 5 C s
278 -1.103084 10 C pz 217 0.997520 8 C s
313 -0.783079 13 H s 303 0.764231 12 H s
Vector 58 Occ=0.000000D+00 E= 1.145184D-01
MO Center= 2.8D+00, 4.6D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.568881 5 C s 190 9.312657 7 C py
72 8.866822 3 C s 188 -8.624282 7 C s
354 8.460225 17 H s 132 7.746519 5 C py
334 -7.504583 15 H s 246 -7.289589 9 C s
277 -7.016206 10 C py 217 6.873253 8 C s
Vector 59 Occ=0.000000D+00 E= 1.187647D-01
MO Center= 1.1D+00, -1.2D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.363096 7 C s 246 -14.519265 9 C s
219 -11.688523 8 C py 364 9.881851 18 H s
277 8.586499 10 C py 275 -7.252567 10 C s
248 -6.936461 9 C py 324 -6.769122 14 H s
159 5.802886 6 C s 161 5.016151 6 C py
Vector 60 Occ=0.000000D+00 E= 1.263981D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.811393 9 C pz 220 3.633148 8 C pz
278 2.759006 10 C pz 191 -2.408194 7 C pz
162 1.423203 6 C pz 133 -1.356391 5 C pz
75 -0.520509 3 C pz 129 -0.499057 5 C pz
158 0.444297 6 C pz 247 -0.380324 9 C px
Vector 61 Occ=0.000000D+00 E= 1.282725D-01
MO Center= 9.8D-01, 3.7D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.669581 8 C s 188 -13.057183 7 C s
130 11.089120 5 C s 218 -9.191582 8 C px
159 -8.888042 6 C s 190 7.513505 7 C py
43 -7.166085 2 C s 246 6.558686 9 C s
73 -5.531154 3 C px 276 -5.299896 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302803D-01
MO Center= 4.8D-01, -1.1D+00, -9.5D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.400137 5 C s 217 20.301099 8 C s
43 -18.289830 2 C s 246 -14.641406 9 C s
248 -11.457982 9 C py 275 -10.823506 10 C s
218 -10.253292 8 C px 72 9.647007 3 C s
219 -7.962112 8 C py 131 7.726752 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391997D-01
MO Center= 6.7D-02, -5.7D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -5.324260 13 H s 304 5.268505 12 H s
133 4.713761 5 C pz 46 4.504633 2 C pz
75 -3.016893 3 C pz 162 -2.618366 6 C pz
191 1.171072 7 C pz 217 -1.046905 8 C s
249 -0.882272 9 C pz 275 0.491951 10 C s
Vector 64 Occ=0.000000D+00 E= 1.407544D-01
MO Center= 6.6D-02, 6.9D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.727825 8 C s 275 -14.109128 10 C s
159 -12.854266 6 C s 190 10.266322 7 C py
161 -9.308989 6 C py 72 -8.382938 3 C s
189 -8.395110 7 C px 276 -7.930437 10 C px
73 -6.817054 3 C px 324 5.924391 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486911D-01
MO Center= 3.4D-01, 1.4D+00, 1.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.663525 2 C s 246 -21.763653 9 C s
74 16.467994 3 C py 131 15.565224 5 C px
73 14.651260 3 C px 188 13.775003 7 C s
161 13.606247 6 C py 190 -12.503943 7 C py
217 -12.312910 8 C s 324 -9.934657 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569466D-01
MO Center= 1.9D-01, -1.6D-02, 2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.131954 5 C pz 278 -4.442775 10 C pz
75 -3.271732 3 C pz 314 2.729769 13 H s
304 -2.675942 12 H s 191 -1.743323 7 C pz
249 1.427176 9 C pz 131 1.162726 5 C px
43 0.675262 2 C s 246 -0.628618 9 C s
Vector 67 Occ=0.000000D+00 E= 1.590928D-01
MO Center= -3.9D-01, -4.7D-01, 7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.498958 2 C pz 304 5.688424 12 H s
314 -5.683798 13 H s 75 -3.877901 3 C pz
162 2.810397 6 C pz 249 1.373916 9 C pz
191 -1.282615 7 C pz 220 -0.709188 8 C pz
44 0.604767 2 C px 17 -0.484979 1 O pz
Vector 68 Occ=0.000000D+00 E= 1.624718D-01
MO Center= -6.8D-01, -1.1D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.040346 2 C s 246 -14.932297 9 C s
131 13.226103 5 C px 73 8.894002 3 C px
74 7.714719 3 C py 276 6.604055 10 C px
248 -6.190035 9 C py 354 -6.043762 17 H s
44 5.701237 2 C px 189 5.419158 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659411D-01
MO Center= 1.1D+00, 8.8D-01, -6.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.698337 7 C s 246 -15.741551 9 C s
217 -13.273472 8 C s 43 12.945614 2 C s
219 -12.642222 8 C py 189 9.745936 7 C px
73 7.252839 3 C px 130 -6.999140 5 C s
74 6.096933 3 C py 334 -5.664641 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706559D-01
MO Center= 4.8D-01, -4.7D-02, 1.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.732991 5 C pz 162 -4.093554 6 C pz
191 4.014758 7 C pz 220 -3.942766 8 C pz
278 -3.308216 10 C pz 249 3.266786 9 C pz
303 1.564371 12 H s 313 -1.568887 13 H s
75 -1.337526 3 C pz 314 1.057251 13 H s
Vector 71 Occ=0.000000D+00 E= 1.737166D-01
MO Center= 5.0D-01, 2.3D-01, -1.4D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.278679 9 C s 217 -22.119789 8 C s
43 -20.301380 2 C s 188 -15.887202 7 C s
275 15.914415 10 C s 74 -13.147877 3 C py
247 11.752934 9 C px 219 10.610050 8 C py
159 10.056164 6 C s 248 8.898439 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784507D-01
MO Center= 3.2D-01, -1.4D+00, 8.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.760926 8 C s 275 -18.019597 10 C s
159 -13.732839 6 C s 364 13.514741 18 H s
248 -12.171053 9 C py 218 -10.025844 8 C px
276 -9.470941 10 C px 277 9.056921 10 C py
130 8.988002 5 C s 354 -7.524239 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868957D-01
MO Center= -4.1D-01, 2.1D-01, 8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.690817 7 C s 130 42.805406 5 C s
72 32.269549 3 C s 43 -17.589627 2 C s
132 16.201078 5 C py 276 15.393550 10 C px
248 13.328841 9 C py 277 -11.299588 10 C py
131 10.601977 5 C px 160 10.640905 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002440D-01
MO Center= 2.5D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.617977 9 C s 188 -28.286887 7 C s
219 27.708943 8 C py 275 26.001704 10 C s
217 -22.501650 8 C s 248 19.964506 9 C py
189 -13.557758 7 C px 247 11.966490 9 C px
130 -11.530833 5 C s 72 -7.450403 3 C s
Vector 75 Occ=0.000000D+00 E= 2.089480D-01
MO Center= 6.8D-01, -9.7D-02, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.400416 5 C s 246 -59.874880 9 C s
72 44.237461 3 C s 131 27.093867 5 C px
43 -25.407461 2 C s 217 25.143913 8 C s
189 22.772685 7 C px 161 22.487324 6 C py
219 -22.241526 8 C py 275 -18.869935 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151389D-01
MO Center= 1.3D+00, 1.2D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.741242 8 C s 159 -23.433867 6 C s
275 -16.422130 10 C s 189 -13.787395 7 C px
72 -12.737400 3 C s 188 -11.536961 7 C s
43 10.579718 2 C s 218 -8.191347 8 C px
246 7.924606 9 C s 190 6.488993 7 C py
Vector 77 Occ=0.000000D+00 E= 2.205718D-01
MO Center= 9.9D-03, -8.3D-01, -5.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.463892 8 C s 278 -5.878454 10 C pz
249 4.973758 9 C pz 131 4.876585 5 C px
159 -4.900787 6 C s 162 -4.280779 6 C pz
43 4.168331 2 C s 191 4.148583 7 C pz
133 3.868813 5 C pz 220 -3.878575 8 C pz
Vector 78 Occ=0.000000D+00 E= 2.208169D-01
MO Center= -9.6D-02, -2.6D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.184038 8 C s 159 -44.463758 6 C s
131 36.982316 5 C px 188 -35.190288 7 C s
43 31.383620 2 C s 130 30.802554 5 C s
275 -29.145289 10 C s 190 15.570434 7 C py
218 -14.467379 8 C px 132 13.905930 5 C py
Vector 79 Occ=0.000000D+00 E= 2.255396D-01
MO Center= -1.7D-01, -2.4D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.719851 2 C s 131 36.194405 5 C px
74 29.262407 3 C py 188 -28.087033 7 C s
159 -27.550954 6 C s 73 22.399041 3 C px
247 17.810279 9 C px 219 16.604949 8 C py
72 14.331820 3 C s 276 13.231789 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350816D-01
MO Center= 5.0D-02, 1.2D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.059572 5 C s 246 -19.955961 9 C s
72 19.281016 3 C s 43 -17.915131 2 C s
189 13.897898 7 C px 217 -12.664135 8 C s
74 -12.107422 3 C py 131 9.661654 5 C px
219 -9.186356 8 C py 159 8.564776 6 C s
Vector 81 Occ=0.000000D+00 E= 2.622901D-01
MO Center= 8.0D-01, 6.1D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.907271 8 C s 275 -21.812781 10 C s
219 -14.216300 8 C py 190 13.284077 7 C py
188 13.073404 7 C s 247 -12.941841 9 C px
248 -12.464964 9 C py 246 -12.360682 9 C s
160 -10.400584 6 C px 72 -8.657066 3 C s
Vector 82 Occ=0.000000D+00 E= 2.656662D-01
MO Center= 1.2D+00, 1.9D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.734290 7 C s 246 -28.339114 9 C s
219 -23.951191 8 C py 159 18.023158 6 C s
277 15.639278 10 C py 218 14.505248 8 C px
248 -14.414117 9 C py 247 -14.275716 9 C px
189 13.822593 7 C px 130 -13.403287 5 C s
Vector 83 Occ=0.000000D+00 E= 2.712727D-01
MO Center= 9.2D-02, 2.6D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.189479 7 C s 246 -34.731569 9 C s
43 23.312153 2 C s 219 -22.771297 8 C py
217 -19.047752 8 C s 189 16.220878 7 C px
130 -15.599640 5 C s 159 11.398160 6 C s
74 8.839681 3 C py 132 -8.768935 5 C py
Vector 84 Occ=0.000000D+00 E= 2.762972D-01
MO Center= -4.8D-01, -6.6D-01, 9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.068457 8 C s 72 -32.740160 3 C s
276 -24.958491 10 C px 73 -23.041574 3 C px
188 23.076045 7 C s 248 -22.812816 9 C py
246 21.743895 9 C s 161 -21.395949 6 C py
275 -19.488131 10 C s 131 -18.046071 5 C px
Vector 85 Occ=0.000000D+00 E= 2.827359D-01
MO Center= -2.0D+00, 1.2D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.318775 5 C pz 46 -4.155935 2 C pz
304 -3.972716 12 H s 314 3.937588 13 H s
162 -3.336201 6 C pz 278 -2.658940 10 C pz
75 -2.308169 3 C pz 104 2.065141 4 O pz
191 1.947321 7 C pz 17 1.572274 1 O pz
Vector 86 Occ=0.000000D+00 E= 2.843860D-01
MO Center= 9.3D-01, 2.7D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.775950 5 C s 43 -23.940990 2 C s
246 -22.939197 9 C s 72 20.150913 3 C s
217 18.674717 8 C s 161 14.811160 6 C py
218 -13.026820 8 C px 188 -11.820273 7 C s
275 -11.100689 10 C s 219 -10.613215 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891699D-01
MO Center= 1.1D+00, -2.4D-02, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.191112 2 C s 188 -15.570022 7 C s
247 15.213710 9 C px 159 -14.376974 6 C s
73 13.484256 3 C px 276 11.288638 10 C px
72 10.193561 3 C s 160 10.176856 6 C px
218 -9.166795 8 C px 354 -9.081546 17 H s
Vector 88 Occ=0.000000D+00 E= 3.022848D-01
MO Center= -1.4D+00, -7.5D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.092277 2 C s 217 -43.262077 8 C s
73 25.206397 3 C px 276 24.273685 10 C px
74 22.034065 3 C py 246 -19.391715 9 C s
72 19.265629 3 C s 131 18.551096 5 C px
160 13.522632 6 C px 275 13.362198 10 C s
Vector 89 Occ=0.000000D+00 E= 3.128087D-01
MO Center= -1.2D+00, -8.3D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 32.113933 9 C s 43 -25.780860 2 C s
72 -19.053530 3 C s 131 -17.870413 5 C px
276 -12.699889 10 C px 161 -10.452789 6 C py
130 -9.770137 5 C s 73 -9.665706 3 C px
74 -9.459031 3 C py 219 9.038584 8 C py
Vector 90 Occ=0.000000D+00 E= 3.143870D-01
MO Center= -2.6D+00, -8.9D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.562548 2 C pz 75 -5.642889 3 C pz
314 -5.564018 13 H s 304 5.477212 12 H s
17 -2.738053 1 O pz 104 2.084584 4 O pz
313 -1.693106 13 H s 303 1.517325 12 H s
42 1.436780 2 C pz 133 1.128950 5 C pz
Vector 91 Occ=0.000000D+00 E= 3.188119D-01
MO Center= 5.5D-01, 6.5D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.179615 5 C s 43 23.637795 2 C s
188 22.819789 7 C s 74 20.574686 3 C py
190 -14.522080 7 C py 132 -14.282496 5 C py
72 -11.936239 3 C s 248 -11.196740 9 C py
218 10.766690 8 C px 73 8.719658 3 C px
Vector 92 Occ=0.000000D+00 E= 3.243297D-01
MO Center= -7.5D-01, -2.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.003925 5 C s 131 16.841538 5 C px
72 15.918149 3 C s 188 -15.800531 7 C s
246 -15.321341 9 C s 74 11.989363 3 C py
159 -9.317219 6 C s 161 8.399988 6 C py
276 7.799840 10 C px 160 7.530968 6 C px
Vector 93 Occ=0.000000D+00 E= 3.328596D-01
MO Center= 1.2D+00, 7.2D-01, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.027157 7 C s 248 -23.287803 9 C py
246 -21.767057 9 C s 275 -14.519959 10 C s
190 -14.071505 7 C py 219 -13.503632 8 C py
277 13.099795 10 C py 217 12.017388 8 C s
161 11.562877 6 C py 160 -11.002203 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388879D-01
MO Center= 8.7D-01, 7.9D-01, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.679780 8 C s 159 -24.318601 6 C s
218 -21.068584 8 C px 275 -20.605694 10 C s
72 -18.433013 3 C s 276 -17.540261 10 C px
43 12.632362 2 C s 160 -12.394145 6 C px
190 11.728690 7 C py 189 -10.300193 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524293D-01
MO Center= -9.4D-02, 1.5D-01, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.675377 2 C s 74 26.098734 3 C py
217 -24.716924 8 C s 130 -22.946178 5 C s
73 20.930407 3 C px 132 -14.419502 5 C py
161 14.426130 6 C py 276 13.852985 10 C px
190 -13.360930 7 C py 188 12.809323 7 C s
Vector 96 Occ=0.000000D+00 E= 3.689936D-01
MO Center= -1.3D+00, -7.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.451610 8 C s 72 -25.220456 3 C s
276 -19.255661 10 C px 43 -17.309822 2 C s
74 -17.277562 3 C py 160 -16.625593 6 C px
73 -16.387246 3 C px 275 -14.860966 10 C s
188 13.127710 7 C s 246 12.570819 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760781D-01
MO Center= 4.5D-02, -9.0D-02, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.500279 8 C s 159 -10.277420 6 C s
190 7.733830 7 C py 275 -7.373526 10 C s
276 -7.010089 10 C px 188 -6.788182 7 C s
130 6.494144 5 C s 131 6.418734 5 C px
248 -5.921432 9 C py 68 5.622596 3 C s
Vector 98 Occ=0.000000D+00 E= 4.032408D-01
MO Center= -2.6D-01, -1.5D-02, 6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.548833 5 C s 246 -29.667014 9 C s
72 21.882178 3 C s 131 20.584969 5 C px
217 15.898885 8 C s 188 -13.277863 7 C s
159 -12.683059 6 C s 14 11.041969 1 O s
161 10.426592 6 C py 275 -10.118421 10 C s
Vector 99 Occ=0.000000D+00 E= 4.108075D-01
MO Center= -7.0D-02, -4.5D-01, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.009382 2 C s 131 23.193479 5 C px
74 14.210380 3 C py 217 14.188544 8 C s
159 -13.756400 6 C s 246 -12.524269 9 C s
14 -10.500577 1 O s 364 9.526424 18 H s
271 -8.819295 10 C s 275 -8.753875 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145034D-01
MO Center= -1.4D+00, -1.4D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.648556 2 C s 130 -33.326558 5 C s
72 -24.192641 3 C s 188 17.069818 7 C s
246 12.708711 9 C s 161 -12.230737 6 C py
74 11.872084 3 C py 73 10.687014 3 C px
189 -8.845178 7 C px 160 -8.257661 6 C px
Vector 101 Occ=0.000000D+00 E= 4.357262D-01
MO Center= 1.5D+00, 5.0D-01, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.433869 7 C s 72 9.946000 3 C s
217 -9.876053 8 C s 130 7.315348 5 C s
275 6.986345 10 C s 276 6.745826 10 C px
242 -5.966447 9 C s 160 5.834363 6 C px
155 4.701203 6 C s 248 4.668704 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370920D-01
MO Center= 1.9D+00, 5.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.510988 2 C s 217 -13.838560 8 C s
276 11.108707 10 C px 74 9.104483 3 C py
131 8.115511 5 C px 73 7.630460 3 C px
246 -7.637456 9 C s 72 6.501451 3 C s
218 6.039034 8 C px 160 5.663460 6 C px
Vector 103 Occ=0.000000D+00 E= 4.400994D-01
MO Center= 1.1D+00, 3.6D-01, -7.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.058571 5 C pz 217 -1.233697 8 C s
75 -1.203237 3 C pz 278 -1.206960 10 C pz
162 -0.924017 6 C pz 276 0.710337 10 C px
72 0.682948 3 C s 42 -0.673150 2 C pz
71 0.570217 3 C pz 43 0.493154 2 C s
Vector 104 Occ=0.000000D+00 E= 4.572662D-01
MO Center= 3.1D-01, 1.6D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.774463 8 C s 131 11.142998 5 C px
246 -9.548445 9 C s 101 7.260732 4 O s
275 -6.552869 10 C s 132 6.365530 5 C py
130 6.213900 5 C s 74 -6.058873 3 C py
14 -5.455201 1 O s 155 -5.462799 6 C s
Vector 105 Occ=0.000000D+00 E= 4.671901D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.538560 2 C pz 304 3.880771 12 H s
314 -3.845399 13 H s 313 -2.664889 13 H s
303 2.610837 12 H s 75 -1.779322 3 C pz
278 1.286631 10 C pz 17 -1.158846 1 O pz
249 -0.870801 9 C pz 302 -0.832644 12 H s
Vector 106 Occ=0.000000D+00 E= 4.731693D-01
MO Center= 8.2D-02, 3.7D-02, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.190089 5 C s 43 14.879729 2 C s
246 13.686080 9 C s 72 -11.966186 3 C s
189 -7.749746 7 C px 161 -6.993452 6 C py
219 6.943182 8 C py 184 -5.658276 7 C s
68 5.524237 3 C s 74 5.074362 3 C py
Vector 107 Occ=0.000000D+00 E= 4.847625D-01
MO Center= 6.0D-01, 4.8D-01, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.155361 5 C s 43 -24.691668 2 C s
72 21.115627 3 C s 188 -16.559422 7 C s
246 -10.118901 9 C s 160 9.585369 6 C px
189 9.307679 7 C px 74 -8.019724 3 C py
277 -7.737948 10 C py 161 6.602905 6 C py
Vector 108 Occ=0.000000D+00 E= 4.933938D-01
MO Center= 9.5D-02, 4.2D-02, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.815511 8 C s 43 -16.966030 2 C s
275 -15.839301 10 C s 131 -11.556408 5 C px
74 -11.055580 3 C py 68 -10.683404 3 C s
248 -10.622038 9 C py 276 -10.390053 10 C px
72 -8.238278 3 C s 271 7.728777 10 C s
Vector 109 Occ=0.000000D+00 E= 5.009692D-01
MO Center= -2.5D-01, -8.6D-01, 8.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.383320 10 C pz 188 0.932005 7 C s
217 0.906582 8 C s 274 -0.843450 10 C pz
75 0.735734 3 C pz 314 -0.732415 13 H s
303 -0.714396 12 H s 271 -0.621866 10 C s
46 -0.612339 2 C pz 86 0.601749 3 C dyz
Vector 110 Occ=0.000000D+00 E= 5.025678D-01
MO Center= 1.2D+00, -2.7D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.212475 10 C s 242 9.502305 9 C s
246 -8.440504 9 C s 188 4.877317 7 C s
218 4.800428 8 C px 132 -4.720978 5 C py
74 4.578331 3 C py 213 -4.333275 8 C s
190 -4.155099 7 C py 101 -3.926817 4 O s
Vector 111 Occ=0.000000D+00 E= 5.146964D-01
MO Center= 8.4D-01, 6.1D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.825834 7 C s 43 17.469106 2 C s
130 -14.292519 5 C s 74 9.522149 3 C py
184 -7.471129 7 C s 132 -7.224244 5 C py
213 7.177995 8 C s 248 -7.111621 9 C py
246 -6.697832 9 C s 219 -6.008126 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156675D-01
MO Center= 2.3D+00, 4.4D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.721387 7 C s 43 3.043862 2 C s
130 -2.521792 5 C s 74 1.590372 3 C py
46 1.380292 2 C pz 314 -1.348146 13 H s
184 -1.261318 7 C s 248 -1.228689 9 C py
213 1.206945 8 C s 304 1.171733 12 H s
Vector 113 Occ=0.000000D+00 E= 5.194725D-01
MO Center= -7.3D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.972812 8 C s 188 -12.854039 7 C s
39 11.764178 2 C s 130 11.066542 5 C s
131 8.922012 5 C px 132 8.571567 5 C py
73 -6.627500 3 C px 74 -6.657513 3 C py
246 5.923051 9 C s 160 -5.534276 6 C px
Vector 114 Occ=0.000000D+00 E= 5.256831D-01
MO Center= 1.1D+00, 5.1D-01, -7.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.463476 5 C pz 217 1.132671 8 C s
191 0.942782 7 C pz 43 -0.893038 2 C s
187 -0.873497 7 C pz 74 -0.853934 3 C py
303 -0.796901 12 H s 42 -0.692122 2 C pz
73 -0.690992 3 C px 245 0.663508 9 C pz
Vector 115 Occ=0.000000D+00 E= 5.597858D-01
MO Center= -2.0D-01, -6.4D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -3.047425 13 H s 42 2.947979 2 C pz
46 2.937990 2 C pz 75 -2.851011 3 C pz
303 2.716163 12 H s 304 1.200030 12 H s
278 1.147900 10 C pz 314 -1.033139 13 H s
162 0.981598 6 C pz 43 0.926869 2 C s
Vector 116 Occ=0.000000D+00 E= 5.612989D-01
MO Center= -3.7D-01, -5.8D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.729084 2 C s 188 9.111284 7 C s
130 -7.178864 5 C s 217 6.390655 8 C s
72 -6.309855 3 C s 39 6.112757 2 C s
160 -5.932093 6 C px 68 5.454360 3 C s
155 -4.874085 6 C s 184 4.590130 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713210D-01
MO Center= 2.7D-01, 9.3D-02, 1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.598464 5 C pz 304 2.036613 12 H s
46 2.000485 2 C pz 314 -1.957570 13 H s
75 -1.829092 3 C pz 42 -1.561594 2 C pz
278 -1.366244 10 C pz 249 1.330568 9 C pz
158 -0.992301 6 C pz 245 -0.908292 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.848055D-01
MO Center= -7.2D-01, -1.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.806721 9 C s 72 21.034757 3 C s
217 -20.027311 8 C s 43 -17.724979 2 C s
130 17.196341 5 C s 159 14.111917 6 C s
189 14.070317 7 C px 161 11.994215 6 C py
219 -10.320616 8 C py 190 -8.953677 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918754D-01
MO Center= 1.1D+00, 3.7D-01, -6.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.262734 2 C pz 133 1.785135 5 C pz
220 1.657960 8 C pz 216 -1.533570 8 C pz
313 -1.206994 13 H s 303 1.149585 12 H s
71 -1.089074 3 C pz 191 -1.075736 7 C pz
249 -1.039858 9 C pz 187 1.005197 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068367D-01
MO Center= 1.4D+00, 1.5D-01, -5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.694204 8 C s 43 -18.069733 2 C s
213 -13.990038 8 C s 242 12.039196 9 C s
276 -11.271954 10 C px 275 -10.609368 10 C s
184 9.039428 7 C s 248 -8.696461 9 C py
271 -8.131423 10 C s 72 -8.007385 3 C s
Vector 121 Occ=0.000000D+00 E= 6.091008D-01
MO Center= 7.6D-01, 1.3D-02, -7.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.301547 8 C s 213 -2.245076 8 C s
275 -2.020508 10 C s 242 1.882675 9 C s
43 -1.862881 2 C s 42 1.817948 2 C pz
162 1.540744 6 C pz 130 1.491469 5 C s
303 1.357568 12 H s 248 -1.340573 9 C py
Vector 122 Occ=0.000000D+00 E= 6.165987D-01
MO Center= -1.3D+00, -1.1D+00, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.100926 9 C s 72 -19.406241 3 C s
130 -19.004634 5 C s 131 -17.294456 5 C px
43 -13.446668 2 C s 73 -13.087067 3 C px
159 12.054686 6 C s 161 -11.053109 6 C py
74 -10.643339 3 C py 276 -10.185510 10 C px
Vector 123 Occ=0.000000D+00 E= 6.205493D-01
MO Center= 1.1D+00, 2.2D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.597515 8 C s 131 15.911976 5 C px
159 -15.887859 6 C s 130 15.782998 5 C s
275 -14.302129 10 C s 68 12.189348 3 C s
188 -12.161695 7 C s 248 -11.240017 9 C py
242 9.856108 9 C s 276 -8.155408 10 C px
Vector 124 Occ=0.000000D+00 E= 6.278630D-01
MO Center= 5.6D-01, -4.2D-01, -2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.610533 2 C s 39 13.677282 2 C s
74 12.006539 3 C py 73 11.654834 3 C px
217 -11.686813 8 C s 184 -9.534766 7 C s
130 -9.156400 5 C s 277 -8.454991 10 C py
247 7.740819 9 C px 242 7.265924 9 C s
Vector 125 Occ=0.000000D+00 E= 6.287294D-01
MO Center= 7.6D-02, -2.7D-01, 5.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.087700 2 C s 39 2.044872 2 C s
73 1.959466 3 C px 74 1.945212 3 C py
159 -1.912284 6 C s 42 1.898785 2 C pz
313 -1.361701 13 H s 277 -1.294493 10 C py
71 -1.231278 3 C pz 213 -1.224348 8 C s
Vector 126 Occ=0.000000D+00 E= 6.326948D-01
MO Center= 1.2D+00, 2.9D-01, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.802952 2 C s 159 -24.396518 6 C s
217 24.251565 8 C s 131 16.093545 5 C px
188 -15.930696 7 C s 213 -15.387481 8 C s
275 -11.792440 10 C s 39 11.518303 2 C s
74 11.551132 3 C py 246 -11.165426 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396574D-01
MO Center= 1.0D+00, 3.9D-01, -4.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.415668 5 C pz 278 -2.961898 10 C pz
162 -2.830716 6 C pz 249 2.591383 9 C pz
220 -2.454667 8 C pz 191 2.377632 7 C pz
188 1.802139 7 C s 129 -1.610594 5 C pz
158 1.501811 6 C pz 216 1.372547 8 C pz
Vector 128 Occ=0.000000D+00 E= 6.423620D-01
MO Center= 1.3D+00, 2.8D-01, -9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.744946 7 C s 219 -16.307581 8 C py
247 -14.649922 9 C px 130 -13.261500 5 C s
246 -11.218800 9 C s 72 -10.854727 3 C s
159 10.471769 6 C s 155 9.115280 6 C s
275 -8.994682 10 C s 277 8.254477 10 C py
Vector 129 Occ=0.000000D+00 E= 6.599733D-01
MO Center= 1.4D-01, -2.3D-01, 3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.596048 2 C s 131 18.520321 5 C px
159 -11.208226 6 C s 74 9.201019 3 C py
68 -9.052386 3 C s 73 8.412542 3 C px
246 -7.501133 9 C s 213 7.386327 8 C s
39 6.805555 2 C s 184 6.826881 7 C s
Vector 130 Occ=0.000000D+00 E= 6.636950D-01
MO Center= 1.1D+00, 3.4D-01, -8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.591576 5 C s 43 -1.339197 2 C s
217 1.191297 8 C s 188 -1.184862 7 C s
129 1.161320 5 C pz 46 1.022713 2 C pz
133 -0.944823 5 C pz 71 -0.881371 3 C pz
304 0.720750 12 H s 303 0.659389 12 H s
Vector 131 Occ=0.000000D+00 E= 6.714445D-01
MO Center= 9.8D-01, 3.8D-01, -1.5D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.456479 8 C s 130 16.536052 5 C s
188 -9.061395 7 C s 275 -8.562213 10 C s
218 -8.019700 8 C px 131 7.598696 5 C px
159 -7.457891 6 C s 246 -7.074198 9 C s
43 -6.497403 2 C s 72 5.591721 3 C s
Vector 132 Occ=0.000000D+00 E= 6.715963D-01
MO Center= 1.5D+00, 1.1D+00, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 52.637376 8 C s 130 46.216046 5 C s
188 -26.369491 7 C s 218 -22.238111 8 C px
275 -22.327168 10 C s 43 -21.482370 2 C s
131 19.401992 5 C px 159 -19.409061 6 C s
246 -17.328793 9 C s 72 15.474778 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754118D-01
MO Center= 9.4D-01, 1.4D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.917183 8 C s 246 -12.710606 9 C s
248 -11.510609 9 C py 242 11.346500 9 C s
275 -10.857939 10 C s 184 -9.365926 7 C s
131 8.459214 5 C px 130 6.897592 5 C s
219 -6.725661 8 C py 276 -6.566028 10 C px
Vector 134 Occ=0.000000D+00 E= 6.776036D-01
MO Center= 8.4D-01, 8.9D-01, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.134070 9 C s 43 -22.728414 2 C s
188 -22.709881 7 C s 190 19.567354 7 C py
161 -17.454510 6 C py 248 14.747108 9 C py
132 13.391088 5 C py 74 -13.130421 3 C py
277 -13.030215 10 C py 131 -9.937114 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915354D-01
MO Center= 5.9D-01, 1.7D-01, -8.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.298645 3 C pz 42 -0.865539 2 C pz
129 -0.675182 5 C pz 43 0.584311 2 C s
55 -0.550922 2 C dxz 231 -0.532601 8 C dyz
312 0.488136 13 H s 302 -0.485115 12 H s
200 -0.461516 7 C dxz 246 -0.411924 9 C s
Vector 136 Occ=0.000000D+00 E= 7.073442D-01
MO Center= 2.6D-01, 1.8D-01, 1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.254234 2 C s 74 11.949462 3 C py
271 -8.592836 10 C s 131 8.304674 5 C px
155 8.065349 6 C s 159 -7.979936 6 C s
73 7.351543 3 C px 130 -5.940444 5 C s
126 -5.603241 5 C s 132 -5.586500 5 C py
Vector 137 Occ=0.000000D+00 E= 7.147164D-01
MO Center= 6.0D-01, 1.0D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.761903 9 C s 131 -11.832630 5 C px
126 9.532258 5 C s 39 -9.295353 2 C s
242 -8.252055 9 C s 72 -7.313516 3 C s
43 -7.102900 2 C s 248 6.446461 9 C py
130 -6.182854 5 C s 155 5.935802 6 C s
Vector 138 Occ=0.000000D+00 E= 7.312738D-01
MO Center= -2.9D-01, -2.0D-01, 7.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.349103 3 C s 126 -14.525895 5 C s
39 -10.361764 2 C s 271 10.242530 10 C s
188 -7.911515 7 C s 217 7.401650 8 C s
14 7.310503 1 O s 184 6.500408 7 C s
130 6.372420 5 C s 213 -5.371351 8 C s
Vector 139 Occ=0.000000D+00 E= 7.421678D-01
MO Center= 5.9D-01, 1.6D-01, -1.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.755972 2 C pz 129 1.663518 5 C pz
42 1.571852 2 C pz 133 -1.455203 5 C pz
71 -1.338645 3 C pz 314 -1.250380 13 H s
304 1.217878 12 H s 313 -1.152000 13 H s
278 1.109565 10 C pz 303 1.100747 12 H s
Vector 140 Occ=0.000000D+00 E= 7.666553D-01
MO Center= 7.6D-02, 6.1D-02, 3.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.249627 2 C pz 71 -1.135643 3 C pz
246 0.767912 9 C s 274 -0.728366 10 C pz
187 -0.649094 7 C pz 43 -0.565975 2 C s
158 0.531403 6 C pz 313 -0.504500 13 H s
303 0.500347 12 H s 245 0.464705 9 C pz
Vector 141 Occ=0.000000D+00 E= 7.709922D-01
MO Center= 1.6D+00, 5.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.224935 6 C s 184 -14.003566 7 C s
271 13.841981 10 C s 126 -12.810704 5 C s
213 11.585578 8 C s 242 -11.290446 9 C s
218 -5.328057 8 C px 127 -5.140160 5 C px
214 -4.962380 8 C px 275 -4.942060 10 C s
Vector 142 Occ=0.000000D+00 E= 7.788947D-01
MO Center= 1.4D+00, 2.2D-01, -9.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.868243 9 C s 188 -12.913359 7 C s
39 9.491662 2 C s 215 -8.250583 8 C py
217 7.942836 8 C s 242 -7.719698 9 C s
185 7.570150 7 C px 219 7.605674 8 C py
190 7.151208 7 C py 43 -6.608482 2 C s
Vector 143 Occ=0.000000D+00 E= 7.911947D-01
MO Center= 8.5D-01, 2.0D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.012259 8 C s 72 14.375850 3 C s
130 11.214523 5 C s 39 -11.133196 2 C s
188 -10.088709 7 C s 276 8.974745 10 C px
161 7.631665 6 C py 246 -7.283151 9 C s
275 6.823831 10 C s 160 6.658561 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004165D-01
MO Center= -5.2D-01, -2.1D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.946163 3 C pz 129 -0.924341 5 C pz
133 0.798630 5 C pz 217 0.693534 8 C s
245 -0.691136 9 C pz 274 0.644444 10 C pz
42 -0.622971 2 C pz 300 -0.618841 11 H pz
72 -0.606145 3 C s 84 -0.576406 3 C dxz
Vector 145 Occ=0.000000D+00 E= 8.108005D-01
MO Center= -3.2D-01, 3.1D-02, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.416803 2 C s 39 9.878076 2 C s
217 7.402684 8 C s 74 -6.775000 3 C py
271 6.417958 10 C s 70 5.653070 3 C py
188 5.679048 7 C s 73 -5.551861 3 C px
185 -4.749826 7 C px 276 -4.625340 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513133D-01
MO Center= -3.7D-02, -3.3D-01, 5.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.783447 5 C py 272 -8.951577 10 C px
43 8.784442 2 C s 39 8.172683 2 C s
130 -8.060892 5 C s 155 -7.363948 6 C s
14 -5.662428 1 O s 242 5.521093 9 C s
156 5.374563 6 C px 188 4.841191 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663657D-01
MO Center= 7.4D-01, -6.6D-02, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.339867 8 C s 126 19.447007 5 C s
39 18.231002 2 C s 68 -15.324448 3 C s
43 -9.963145 2 C s 276 -9.925427 10 C px
73 -8.995644 3 C px 74 -8.104326 3 C py
160 -7.110666 6 C px 248 -7.056614 9 C py
Vector 148 Occ=0.000000D+00 E= 9.243877D-01
MO Center= 1.0D-01, -4.3D-01, 3.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.145838 5 C pz 274 0.964931 10 C pz
86 0.956649 3 C dyz 278 -0.939658 10 C pz
245 -0.832637 9 C pz 129 -0.794159 5 C pz
84 0.681926 3 C dxz 360 0.646711 17 H pz
289 0.544678 10 C dyz 158 -0.539238 6 C pz
Vector 149 Occ=0.000000D+00 E= 9.339086D-01
MO Center= 1.4D+00, 5.1D-01, -9.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.291280 10 C s 155 -9.955388 6 C s
128 7.800046 5 C py 273 7.621969 10 C py
186 -7.480569 7 C py 157 7.321294 6 C py
244 -5.685833 9 C py 242 -5.156118 9 C s
246 -5.065391 9 C s 184 4.974274 7 C s
Vector 150 Occ=0.000000D+00 E= 9.417979D-01
MO Center= -3.9D-01, -2.7D-01, 9.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.705100 5 C py 155 -11.948865 6 C s
271 11.693206 10 C s 70 -7.472839 3 C py
217 -6.441227 8 C s 246 -5.857215 9 C s
72 5.694710 3 C s 101 5.625986 4 O s
131 5.064155 5 C px 39 -4.920853 2 C s
Vector 151 Occ=0.000000D+00 E= 9.432136D-01
MO Center= 7.5D-01, -4.3D-02, -4.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.669509 5 C py 155 -2.323102 6 C s
271 2.274240 10 C s 70 -1.364597 3 C py
46 1.350437 2 C pz 304 1.255395 12 H s
42 1.183417 2 C pz 274 -1.183608 10 C pz
217 -1.146631 8 C s 101 1.113374 4 O s
Vector 152 Occ=0.000000D+00 E= 9.564411D-01
MO Center= 1.7D-02, 3.1D-02, 4.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.733218 5 C s 246 -11.835646 9 C s
131 10.491491 5 C px 72 9.599775 3 C s
68 -8.049501 3 C s 188 -7.357451 7 C s
127 -7.123649 5 C px 242 -6.371313 9 C s
271 5.507524 10 C s 69 -5.196379 3 C px
Vector 153 Occ=0.000000D+00 E= 9.839514D-01
MO Center= 7.6D-03, -1.7D-01, 3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.836827 10 C s 213 8.034303 8 C s
242 -6.925484 9 C s 188 -6.757497 7 C s
126 6.354734 5 C s 128 6.164691 5 C py
39 -5.538513 2 C s 214 -5.402827 8 C px
277 -4.869021 10 C py 132 4.378728 5 C py
Vector 154 Occ=0.000000D+00 E= 9.969360D-01
MO Center= -3.6D-01, -7.1D-01, 6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.186511 2 C pz 71 -1.250029 3 C pz
129 0.929118 5 C pz 158 -0.918070 6 C pz
187 0.888171 7 C pz 245 0.883898 9 C pz
313 -0.880972 13 H s 303 0.876125 12 H s
216 -0.863769 8 C pz 86 0.786533 3 C dyz
Vector 155 Occ=0.000000D+00 E= 1.003639D+00
MO Center= 1.8D-01, -2.5D-02, 4.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.434418 5 C px 43 6.364851 2 C s
39 6.168809 2 C s 68 -5.882982 3 C s
132 5.792075 5 C py 242 5.804009 9 C s
213 -5.020592 8 C s 155 -4.656978 6 C s
188 -4.269439 7 C s 276 4.169839 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007701D+00
MO Center= 9.3D-01, 2.6D-01, -5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.905917 5 C pz 158 -1.349133 6 C pz
216 1.251797 8 C pz 287 1.031318 10 C dxz
245 -0.962665 9 C pz 200 -0.934125 7 C dxz
173 0.866328 6 C dyz 71 -0.632392 3 C pz
55 -0.621999 2 C dxz 260 -0.624347 9 C dyz
Vector 157 Occ=0.000000D+00 E= 1.038574D+00
MO Center= -1.5D-01, 3.3D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.249849 2 C s 43 7.841826 2 C s
128 -7.521602 5 C py 70 6.554125 3 C py
127 6.171616 5 C px 155 5.977362 6 C s
271 -5.951568 10 C s 72 5.339096 3 C s
246 -5.364669 9 C s 73 4.875727 3 C px
Vector 158 Occ=0.000000D+00 E= 1.038912D+00
MO Center= -1.0D-01, 3.7D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.076783 2 C s 43 7.588530 2 C s
128 -7.350323 5 C py 70 6.411150 3 C py
127 6.112689 5 C px 271 -5.906767 10 C s
155 5.746326 6 C s 246 -5.335790 9 C s
72 5.296682 3 C s 73 4.733557 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056779D+00
MO Center= 9.0D-01, -3.9D-01, -4.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.809066 10 C pz 245 1.759910 9 C pz
129 1.409602 5 C pz 216 -1.157236 8 C pz
231 0.931418 8 C dyz 370 0.874094 18 H pz
171 0.774067 6 C dxz 158 -0.740018 6 C pz
142 0.678590 5 C dxz 249 -0.649240 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.074853D+00
MO Center= -1.9D-01, -4.0D-01, 5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.138766 5 C s 155 -5.717370 6 C s
43 5.675145 2 C s 68 -5.390068 3 C s
213 -4.364632 8 C s 39 4.312267 2 C s
130 -3.304295 5 C s 72 -3.021054 3 C s
271 -2.939283 10 C s 159 -2.552806 6 C s
Vector 161 Occ=0.000000D+00 E= 1.075168D+00
MO Center= 1.5D-01, -6.5D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.266325 5 C s 155 -8.753364 6 C s
43 8.635886 2 C s 68 -7.634604 3 C s
213 -6.607694 8 C s 39 6.437341 2 C s
130 -5.354745 5 C s 72 -5.001994 3 C s
271 -4.431852 10 C s 159 -3.785313 6 C s
Vector 162 Occ=0.000000D+00 E= 1.078804D+00
MO Center= -8.3D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.962611 5 C s 72 19.786500 3 C s
242 -15.001243 9 C s 246 -14.389979 9 C s
188 -13.218035 7 C s 184 -11.596394 7 C s
213 10.237543 8 C s 155 9.108595 6 C s
161 8.696027 6 C py 271 8.730751 10 C s
Vector 163 Occ=0.000000D+00 E= 1.100008D+00
MO Center= 1.0D+00, -8.6D-02, -6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.483911 10 C s 155 9.867119 6 C s
128 -8.150108 5 C py 72 6.814169 3 C s
242 6.541955 9 C s 217 -5.346638 8 C s
130 5.010932 5 C s 184 -4.682190 7 C s
157 -4.319627 6 C py 70 4.227502 3 C py
Vector 164 Occ=0.000000D+00 E= 1.105243D+00
MO Center= -7.2D-01, -2.5D-01, 1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.330121 2 C s 127 11.674472 5 C px
68 10.859293 3 C s 126 -10.230902 5 C s
39 9.096686 2 C s 131 9.120175 5 C px
69 8.437202 3 C px 14 -6.683654 1 O s
271 -6.001654 10 C s 74 4.713510 3 C py
Vector 165 Occ=0.000000D+00 E= 1.106960D+00
MO Center= 4.9D-01, 1.6D-01, 1.4D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.196193 9 C dyz 75 1.123156 3 C pz
86 -1.027511 3 C dyz 42 -0.968720 2 C pz
100 0.865600 4 O pz 202 0.804178 7 C dyz
104 -0.782032 4 O pz 133 -0.755868 5 C pz
46 -0.701467 2 C pz 289 0.663006 10 C dyz
Vector 166 Occ=0.000000D+00 E= 1.121454D+00
MO Center= -6.8D-01, 4.7D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.786235 10 C s 127 -19.580374 5 C px
155 19.177462 6 C s 68 -16.602497 3 C s
213 16.348336 8 C s 242 -16.330266 9 C s
43 -15.213039 2 C s 184 -13.513462 7 C s
74 -11.806690 3 C py 246 11.819357 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126472D+00
MO Center= -9.7D-01, 3.7D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.064462 3 C pz 100 1.701972 4 O pz
46 -1.582232 2 C pz 271 -1.552490 10 C s
155 -1.535930 6 C s 104 -1.518003 4 O pz
242 1.327216 9 C s 213 -1.290525 8 C s
43 1.258781 2 C s 55 -1.259318 2 C dxz
Vector 168 Occ=0.000000D+00 E= 1.135666D+00
MO Center= 3.0D-01, 3.1D-02, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.420489 9 C s 126 23.501627 5 C s
155 -23.236780 6 C s 184 22.954224 7 C s
213 -20.969467 8 C s 271 -14.303856 10 C s
217 -10.714236 8 C s 186 -10.441868 7 C py
214 10.264884 8 C px 243 -8.016873 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151512D+00
MO Center= -1.2D+00, -3.0D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.789237 5 C pz 304 -1.493212 12 H s
46 -1.397349 2 C pz 271 1.346567 10 C s
314 1.312065 13 H s 129 -1.291569 5 C pz
43 1.271678 2 C s 184 -1.244212 7 C s
13 -1.209873 1 O pz 213 1.182380 8 C s
Vector 170 Occ=0.000000D+00 E= 1.153825D+00
MO Center= -1.2D+00, -6.3D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.803644 2 C s 184 -19.594858 7 C s
213 18.513638 8 C s 155 18.224269 6 C s
242 -16.559103 9 C s 271 15.754267 10 C s
130 -14.405282 5 C s 126 -11.966347 5 C s
127 -8.581873 5 C px 186 8.562230 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162667D+00
MO Center= -1.9D-01, 6.9D-02, 5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.253974 10 C s 126 -15.069785 5 C s
184 -13.436670 7 C s 68 11.725214 3 C s
155 10.825436 6 C s 242 -10.396605 9 C s
213 9.167968 8 C s 273 8.282965 10 C py
217 -8.132424 8 C s 188 7.244634 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175083D+00
MO Center= 1.0D+00, -3.6D-01, -5.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.636189 8 C s 43 -10.803140 2 C s
276 -8.176946 10 C px 74 -7.870719 3 C py
155 -7.255045 6 C s 73 -7.045081 3 C px
275 -6.970854 10 C s 72 -6.611403 3 C s
242 6.138623 9 C s 160 -5.083176 6 C px
Vector 173 Occ=0.000000D+00 E= 1.179441D+00
MO Center= -8.3D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.228634 5 C s 271 -18.699727 10 C s
184 16.481099 7 C s 213 -14.481907 8 C s
155 -14.204790 6 C s 39 -12.716741 2 C s
127 10.311516 5 C px 242 9.947721 9 C s
273 -9.030742 10 C py 186 -6.489800 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203613D+00
MO Center= 3.1D-01, 4.6D-01, 1.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.026887 7 C s 271 -17.130469 10 C s
127 13.103700 5 C px 130 12.913871 5 C s
68 12.776500 3 C s 242 12.804588 9 C s
155 -11.683203 6 C s 188 -10.875355 7 C s
156 -9.627394 6 C px 72 8.599650 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219940D+00
MO Center= -1.5D+00, -9.4D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.998685 2 C pz 57 2.372313 2 C dyz
314 -2.063760 13 H s 304 1.991304 12 H s
13 1.556193 1 O pz 213 -1.531671 8 C s
126 1.371812 5 C s 312 1.263367 13 H s
302 -1.251553 12 H s 184 1.165327 7 C s
Vector 176 Occ=0.000000D+00 E= 1.222087D+00
MO Center= -6.4D-02, 4.0D-01, 6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.848273 9 C s 155 10.489282 6 C s
217 -9.026865 8 C s 130 -8.752818 5 C s
126 8.162676 5 C s 184 7.967368 7 C s
68 -7.863644 3 C s 128 -7.311037 5 C py
213 -7.255601 8 C s 219 6.971332 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225096D+00
MO Center= 4.1D-01, -7.6D-02, -9.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.791880 8 C s 126 -17.955904 5 C s
242 -10.731813 9 C s 43 10.660710 2 C s
244 -7.715890 9 C py 184 -6.819799 7 C s
214 -6.568136 8 C px 155 6.202779 6 C s
74 5.380094 3 C py 186 5.368933 7 C py
Vector 178 Occ=0.000000D+00 E= 1.246634D+00
MO Center= -3.6D-01, -5.5D-01, 7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.540500 2 C dxz 42 1.509181 2 C pz
57 1.434793 2 C dyz 200 -1.394215 7 C dxz
287 -1.173099 10 C dxz 86 0.989576 3 C dyz
46 -0.881808 2 C pz 231 0.849433 8 C dyz
43 0.694963 2 C s 84 0.635131 3 C dxz
Vector 179 Occ=0.000000D+00 E= 1.254911D+00
MO Center= 5.7D-02, -2.6D-02, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.909631 2 C s 246 8.302678 9 C s
68 7.994636 3 C s 159 -6.768029 6 C s
72 -6.674543 3 C s 189 -6.676107 7 C px
217 6.532640 8 C s 219 6.063072 8 C py
242 -6.044793 9 C s 74 5.801081 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258261D+00
MO Center= -2.6D-01, -6.8D-02, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.936303 8 C s 184 -8.346573 7 C s
43 8.099361 2 C s 39 7.978403 2 C s
68 7.765605 3 C s 275 -6.653401 10 C s
131 6.362556 5 C px 159 -5.588286 6 C s
242 -5.498805 9 C s 156 4.795498 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286871D+00
MO Center= 7.5D-01, 2.2D-01, -2.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.939037 5 C s 43 10.765636 2 C s
217 -9.711976 8 C s 271 -8.602854 10 C s
68 -7.768393 3 C s 74 7.016071 3 C py
246 -6.984085 9 C s 242 6.757517 9 C s
73 6.124256 3 C px 188 5.971322 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290099D+00
MO Center= 6.7D-01, 6.7D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.605627 2 C pz 42 1.472736 2 C pz
144 1.460923 5 C dyz 231 1.414880 8 C dyz
171 1.336902 6 C dxz 260 1.266673 9 C dyz
314 1.267350 13 H s 258 1.190031 9 C dxz
304 -1.194979 12 H s 302 1.130549 12 H s
Vector 183 Occ=0.000000D+00 E= 1.300170D+00
MO Center= 3.5D-01, 3.6D-01, 1.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.652915 5 C s 271 -17.469729 10 C s
68 13.996035 3 C s 217 -12.556878 8 C s
155 -9.677658 6 C s 159 9.312327 6 C s
275 6.926707 10 C s 242 6.841294 9 C s
127 6.407452 5 C px 273 -6.352198 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316362D+00
MO Center= 1.1D+00, 5.6D-02, -6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.648529 2 C s 43 6.477272 2 C s
97 -6.478089 4 O s 70 4.946439 3 C py
242 -4.293134 9 C s 128 -3.989458 5 C py
217 3.881228 8 C s 69 -3.561088 3 C px
68 -3.471758 3 C s 159 -3.206805 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333844D+00
MO Center= 1.6D-01, 2.1D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.308279 2 C pz 55 1.576016 2 C dxz
231 -1.468822 8 C dyz 86 1.342268 3 C dyz
173 1.321375 6 C dyz 71 -1.236179 3 C pz
200 1.215278 7 C dxz 287 1.206165 10 C dxz
312 -1.111254 13 H s 129 1.060433 5 C pz
Vector 186 Occ=0.000000D+00 E= 1.336261D+00
MO Center= 1.7D+00, 1.5D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.648990 5 C s 242 11.092530 9 C s
246 -8.899344 9 C s 271 -8.904736 10 C s
72 8.528082 3 C s 131 8.558337 5 C px
189 4.345048 7 C px 188 -4.239792 7 C s
277 -4.181898 10 C py 155 -3.617725 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339472D+00
MO Center= 8.6D-01, 4.2D-01, -3.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.308191 9 C s 242 -10.186229 9 C s
215 -9.229676 8 C py 188 -9.095418 7 C s
271 -8.641937 10 C s 43 -7.702037 2 C s
217 6.911305 8 C s 244 -6.657406 9 C py
68 6.588157 3 C s 73 -6.113862 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347605D+00
MO Center= 8.2D-01, 1.2D-01, -3.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.037025 2 C s 155 -11.511418 6 C s
242 -11.367753 9 C s 217 -10.496519 8 C s
271 9.456984 10 C s 213 9.161262 8 C s
131 8.669279 5 C px 72 8.070072 3 C s
276 7.966345 10 C px 246 -6.758869 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362607D+00
MO Center= 9.2D-01, 4.2D-01, -5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.076644 6 C s 184 -12.924848 7 C s
43 11.195058 2 C s 242 10.543484 9 C s
185 10.123191 7 C px 272 -8.886046 10 C px
156 8.442559 6 C px 243 -8.204919 9 C px
215 -7.509301 8 C py 126 -7.243699 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373799D+00
MO Center= 1.2D+00, 3.6D-01, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.102381 10 C dyz 202 1.914565 7 C dyz
42 1.392068 2 C pz 171 1.321673 6 C dxz
200 1.278574 7 C dxz 258 -1.151848 9 C dxz
142 0.965991 5 C dxz 302 0.946253 12 H s
312 -0.928475 13 H s 229 -0.824781 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383169D+00
MO Center= 9.8D-01, 2.1D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 2.081150 8 C dxz 142 -1.685412 5 C dxz
258 -1.513925 9 C dxz 84 -1.129864 3 C dxz
260 1.087745 9 C dyz 173 -1.044817 6 C dyz
55 1.019505 2 C dxz 71 -0.951372 3 C pz
144 -0.944713 5 C dyz 42 0.926078 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.384046D+00
MO Center= 9.8D-01, 2.3D-01, -5.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.859444 7 C s 242 8.770071 9 C s
217 8.578828 8 C s 126 -7.268137 5 C s
213 -6.824658 8 C s 214 5.056802 8 C px
246 -4.566751 9 C s 275 -4.449550 10 C s
271 -4.353346 10 C s 130 3.987986 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400012D+00
MO Center= 4.1D-01, 4.3D-01, 6.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.881947 5 C s 155 -8.805882 6 C s
213 -8.657515 8 C s 68 -7.458045 3 C s
188 -7.387769 7 C s 271 6.951850 10 C s
157 6.191940 6 C py 186 -4.640304 7 C py
247 4.172525 9 C px 70 3.731545 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408347D+00
MO Center= 3.8D-01, 1.1D-01, 9.6D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.184795 7 C s 155 -8.225159 6 C s
246 8.156137 9 C s 97 -7.102824 4 O s
69 -6.826728 3 C px 68 6.683201 3 C s
213 -6.541847 8 C s 242 6.505125 9 C s
219 5.658771 8 C py 189 -5.064129 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417437D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.926101 8 C s 184 -16.515396 7 C s
271 15.487220 10 C s 242 -14.899058 9 C s
246 7.443857 9 C s 128 6.326334 5 C py
161 -6.318120 6 C py 72 -6.032424 3 C s
214 -5.931071 8 C px 244 -5.858284 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428452D+00
MO Center= -2.3D-01, -2.5D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.661678 6 C s 43 12.915026 2 C s
242 -9.186627 9 C s 213 8.969942 8 C s
130 -8.889432 5 C s 70 7.479216 3 C py
184 -6.691008 7 C s 97 -6.635830 4 O s
74 6.315438 3 C py 73 6.122614 3 C px
Vector 197 Occ=0.000000D+00 E= 1.435786D+00
MO Center= -1.4D+00, -1.7D+00, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.254355 2 C pz 302 3.352708 12 H s
312 -3.357808 13 H s 313 -2.967338 13 H s
155 2.846102 6 C s 303 2.852109 12 H s
57 -2.597355 2 C dyz 128 -2.556683 5 C py
55 2.313207 2 C dxz 38 2.003065 2 C pz
Vector 198 Occ=0.000000D+00 E= 1.438782D+00
MO Center= 3.8D-03, 7.9D-02, 2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.142957 5 C py 157 12.879047 6 C py
155 -12.650584 6 C s 272 -11.857786 10 C px
184 9.079584 7 C s 185 8.634700 7 C px
215 -8.545497 8 C py 243 -7.502224 9 C px
126 6.946678 5 C s 156 6.845468 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487180D+00
MO Center= 6.5D-01, -1.5D-01, -2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.473934 5 C s 271 -17.155158 10 C s
155 -14.156356 6 C s 68 -11.615919 3 C s
184 10.475972 7 C s 242 10.517106 9 C s
217 -8.357277 8 C s 273 -6.995560 10 C py
130 -5.962771 5 C s 275 5.785007 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494092D+00
MO Center= -2.3D-01, -2.5D-01, 6.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.583791 10 C s 130 13.148858 5 C s
126 -12.517652 5 C s 188 -11.876388 7 C s
242 -10.887772 9 C s 155 10.735762 6 C s
213 10.494646 8 C s 217 10.346211 8 C s
68 8.437750 3 C s 131 8.078855 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511203D+00
MO Center= -1.2D+00, -1.2D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.165425 5 C s 39 15.032208 2 C s
43 14.736302 2 C s 271 -11.590171 10 C s
155 -10.407858 6 C s 184 9.824959 7 C s
217 9.108663 8 C s 242 8.274953 9 C s
68 -7.916212 3 C s 213 -6.245832 8 C s
Vector 202 Occ=0.000000D+00 E= 1.532010D+00
MO Center= 6.4D-02, 4.5D-01, 3.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.337673 7 C s 155 11.986465 6 C s
184 -11.935828 7 C s 213 8.566804 8 C s
246 -8.546588 9 C s 190 -6.838948 7 C py
248 -6.481319 9 C py 277 6.035422 10 C py
132 -5.627373 5 C py 159 5.539050 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537179D+00
MO Center= 1.9D+00, 3.8D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.514718 8 C s 130 25.576842 5 C s
275 -16.330140 10 C s 159 -14.955109 6 C s
188 -13.087049 7 C s 131 12.879170 5 C px
246 -12.699285 9 C s 218 -12.263080 8 C px
213 -10.914332 8 C s 248 -9.609475 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544601D+00
MO Center= -4.3D-02, -7.0D-01, 5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.239344 9 C s 271 -13.640843 10 C s
213 -12.179636 8 C s 155 -12.110101 6 C s
126 10.467257 5 C s 184 8.789483 7 C s
128 7.550432 5 C py 39 6.628147 2 C s
97 5.788576 4 O s 70 -5.355526 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567480D+00
MO Center= 1.2D+00, 5.5D-01, -8.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.230337 7 C dyz 229 -2.178054 8 C dxz
289 2.140521 10 C dyz 260 -2.020206 9 C dyz
142 -1.961458 5 C dxz 171 1.803332 6 C dxz
133 1.583261 5 C pz 278 -1.462229 10 C pz
162 -1.443515 6 C pz 191 1.394996 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.574797D+00
MO Center= 6.6D-01, 4.0D-01, -1.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.621186 6 C s 43 15.160216 2 C s
246 -12.832008 9 C s 184 -11.374474 7 C s
188 10.404712 7 C s 190 -10.034582 7 C py
74 9.634171 3 C py 271 -9.355646 10 C s
217 -8.511254 8 C s 161 8.203734 6 C py
Vector 207 Occ=0.000000D+00 E= 1.602286D+00
MO Center= -9.2D-01, -7.3D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.275692 2 C s 271 12.580556 10 C s
128 10.818902 5 C py 126 -10.594938 5 C s
131 9.543411 5 C px 73 7.422906 3 C px
159 -6.886780 6 C s 272 -6.172902 10 C px
74 5.976828 3 C py 246 -5.377434 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604294D+00
MO Center= 1.1D+00, 4.4D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.121448 5 C dyz 287 -2.820772 10 C dxz
231 -2.428916 8 C dyz 173 2.330677 6 C dyz
200 2.306099 7 C dxz 258 -2.105532 9 C dxz
260 -1.661901 9 C dyz 171 1.559852 6 C dxz
202 -1.220891 7 C dyz 229 0.999194 8 C dxz
Vector 209 Occ=0.000000D+00 E= 1.643207D+00
MO Center= -1.6D+00, -8.5D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.631487 2 C s 68 -12.869707 3 C s
126 12.822201 5 C s 217 10.887059 8 C s
35 -8.127578 2 C s 130 7.434025 5 C s
43 -6.359574 2 C s 155 -6.252841 6 C s
97 -6.065533 4 O s 58 -5.926639 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694322D+00
MO Center= 3.2D-01, 5.9D-02, 1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.402796 2 C s 126 -6.292404 5 C s
188 -5.298152 7 C s 130 4.753953 5 C s
218 -4.500028 8 C px 277 -4.397603 10 C py
155 4.233156 6 C s 69 3.968220 3 C px
72 3.698399 3 C s 159 -3.603781 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702495D+00
MO Center= 6.9D-02, 1.3D-01, 3.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.636318 5 C s 43 -12.362430 2 C s
130 8.021963 5 C s 68 -7.962064 3 C s
69 -7.336690 3 C px 271 -7.112924 10 C s
155 -7.030440 6 C s 184 6.833657 7 C s
242 6.007782 9 C s 213 -5.880177 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742584D+00
MO Center= 1.3D+00, 4.0D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.861012 7 C s 246 3.693329 9 C s
39 3.648252 2 C s 219 3.550284 8 C py
247 3.096810 9 C px 43 2.958227 2 C s
242 2.852945 9 C s 352 -2.846930 17 H s
362 -2.832852 18 H s 189 -2.816694 7 C px
Vector 213 Occ=0.000000D+00 E= 1.783170D+00
MO Center= 1.4D-01, -4.8D-01, 3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.332199 2 C s 271 -10.582750 10 C s
127 6.295524 5 C px 126 6.062966 5 C s
242 5.720489 9 C s 128 -5.198754 5 C py
70 4.903722 3 C py 273 -4.768821 10 C py
68 -3.561282 3 C s 35 -3.283675 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800545D+00
MO Center= -2.0D+00, -1.5D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.734016 5 C dxz 86 1.374352 3 C dyz
84 1.266780 3 C dxz 113 -1.199464 4 O dxz
289 -1.135564 10 C dyz 57 1.033424 2 C dyz
28 0.984833 1 O dyz 171 -0.767909 6 C dxz
115 -0.749318 4 O dyz 260 0.595624 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.877219D+00
MO Center= 1.5D+00, 7.5D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.537956 2 C s 43 4.924320 2 C s
246 -4.584942 9 C s 185 3.854790 7 C px
215 -3.787459 8 C py 128 3.640544 5 C py
199 3.433672 7 C dxy 69 3.381457 3 C px
131 3.271487 5 C px 141 -3.272656 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.896105D+00
MO Center= -2.2D+00, -8.5D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.561644 2 C dyz 84 1.789091 3 C dxz
142 1.544497 5 C dxz 312 1.502562 13 H s
302 -1.477810 12 H s 28 -1.384123 1 O dyz
115 -1.014990 4 O dyz 86 0.969882 3 C dyz
42 -0.947086 2 C pz 304 0.930018 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924833D+00
MO Center= -6.1D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.627072 2 C s 155 -8.190208 6 C s
184 7.045101 7 C s 170 -5.520010 6 C dxy
127 4.880827 5 C px 213 -4.653709 8 C s
156 -3.882906 6 C px 199 -3.871371 7 C dxy
69 3.822084 3 C px 35 -3.798871 2 C s
Vector 218 Occ=0.000000D+00 E= 1.964004D+00
MO Center= -2.2D+00, -7.3D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.730366 2 C dxz 86 -1.286690 3 C dyz
26 1.156442 1 O dxz 28 1.073557 1 O dyz
144 1.060096 5 C dyz 13 0.961070 1 O pz
57 -0.920707 2 C dyz 115 -0.912084 4 O dyz
113 0.903343 4 O dxz 312 -0.674792 13 H s
Vector 219 Occ=0.000000D+00 E= 1.982436D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.532116 8 C s 213 6.495690 8 C s
242 -4.574596 9 C s 257 -4.102013 9 C dxy
228 -3.982325 8 C dxy 244 -3.141385 9 C py
275 -3.120790 10 C s 230 2.870228 8 C dyy
72 -2.819076 3 C s 199 -2.371600 7 C dxy
Vector 220 Occ=0.000000D+00 E= 1.999360D+00
MO Center= 1.9D+00, 7.8D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.228538 7 C s 39 -4.468711 2 C s
43 -4.325749 2 C s 198 3.540335 7 C dxx
213 -3.429713 8 C s 286 -3.432952 10 C dxy
155 -3.370690 6 C s 159 3.037421 6 C s
217 -3.008524 8 C s 230 -2.844525 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.038301D+00
MO Center= 8.9D-01, 1.4D-01, -4.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.802871 9 C s 184 7.904711 7 C s
213 -7.343777 8 C s 271 -7.110279 10 C s
155 -6.839669 6 C s 126 5.297719 5 C s
257 5.272583 9 C dxy 286 4.820369 10 C dxy
127 4.274486 5 C px 214 3.918667 8 C px
Vector 222 Occ=0.000000D+00 E= 2.096070D+00
MO Center= 3.4D-01, 1.5D-01, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.660871 9 C s 213 -6.991412 8 C s
267 -6.844515 10 C s 184 6.738320 7 C s
39 -6.650030 2 C s 68 6.475150 3 C s
140 6.440365 5 C dxx 151 -6.030853 6 C s
169 -5.984351 6 C dxx 122 5.690964 5 C s
Vector 223 Occ=0.000000D+00 E= 2.142505D+00
MO Center= -1.2D+00, -3.4D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.459762 5 C dxy 43 -4.778562 2 C s
83 4.168585 3 C dxy 170 3.418603 6 C dxy
69 -3.301189 3 C px 362 3.258898 18 H s
292 -2.829126 11 H s 288 -2.810982 10 C dyy
246 2.521034 9 C s 151 -2.298754 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155222D+00
MO Center= -2.2D+00, -8.2D-01, 2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.951675 2 C dxz 84 -1.692383 3 C dxz
26 1.622080 1 O dxz 86 1.600104 3 C dyz
312 -1.575193 13 H s 302 1.550719 12 H s
115 1.087181 4 O dyz 113 -0.991308 4 O dxz
100 -0.961135 4 O pz 144 -0.870524 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211113D+00
MO Center= 4.7D-02, -1.7D-01, 3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.796575 6 C dxy 155 7.343613 6 C s
126 -6.881173 5 C s 184 -5.937850 7 C s
143 -5.618068 5 C dyy 322 5.574765 14 H s
43 -5.212296 2 C s 285 5.133286 10 C dxx
271 5.022508 10 C s 10 -4.604697 1 O s
Vector 226 Occ=0.000000D+00 E= 2.233810D+00
MO Center= -1.8D+00, -9.6D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.762939 2 C s 130 -7.569373 5 C s
217 -5.654525 8 C s 10 -5.621761 1 O s
74 5.408480 3 C py 288 4.606880 10 C dyy
362 -4.616186 18 H s 271 -4.394868 10 C s
140 -4.032377 5 C dxx 170 -3.980198 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288644D+00
MO Center= 8.0D-01, 5.5D-01, -3.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.732817 7 C dyy 332 -11.342577 15 H s
184 -9.278882 7 C s 227 -8.873798 8 C dxx
180 8.336856 7 C s 342 8.242837 16 H s
322 7.541703 14 H s 170 7.057298 6 C dxy
213 6.794725 8 C s 209 -6.055797 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306454D+00
MO Center= 9.6D-01, -1.8D-01, -5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.399147 9 C dxy 352 13.473280 17 H s
242 12.594613 9 C s 213 -12.452851 8 C s
227 12.082207 8 C dxx 342 -12.061749 16 H s
362 -9.146963 18 H s 288 8.721432 10 C dyy
238 -8.415505 9 C s 271 -8.284639 10 C s
Vector 229 Occ=0.000000D+00 E= 2.367861D+00
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.240377 8 C s 213 7.197410 8 C s
170 6.740100 6 C dxy 39 -6.462603 2 C s
257 -6.447875 9 C dxy 332 -6.415341 15 H s
126 -6.342845 5 C s 201 6.306582 7 C dyy
184 -6.119966 7 C s 342 6.098133 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432653D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.821740 1 O s 39 -7.283075 2 C s
292 -6.369833 11 H s 271 6.322988 10 C s
257 -5.565623 9 C dxy 352 -4.774826 17 H s
288 -4.617880 10 C dyy 362 4.436136 18 H s
70 -4.403049 3 C py 83 -4.266055 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603235D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.690433 4 O s 70 -6.612503 3 C py
271 5.530961 10 C s 128 5.025522 5 C py
101 4.638131 4 O s 69 4.596920 3 C px
98 4.370043 4 O px 68 -4.060369 3 C s
99 -3.364067 4 O py 64 -3.039403 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611261D+00
MO Center= 4.4D-01, -9.0D-02, -1.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.526244 12 H s 312 -1.517391 13 H s
42 1.057574 2 C pz 133 0.732090 5 C pz
125 0.660139 5 C pz 121 -0.584510 5 C pz
301 -0.582221 12 H s 311 0.577267 13 H s
154 0.559099 6 C pz 150 -0.515899 6 C pz
Vector 233 Occ=0.000000D+00 E= 2.633851D+00
MO Center= -1.4D+00, 3.5D-01, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.474908 2 C s 74 8.414140 3 C py
141 -6.083871 5 C dxy 170 -5.857760 6 C dxy
97 -5.779684 4 O s 73 5.572141 3 C px
130 -5.009768 5 C s 322 -4.660178 14 H s
82 4.350796 3 C dxx 332 4.371506 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656735D+00
MO Center= 4.5D-01, -3.5D-01, -2.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.814106 13 H s 302 1.803733 12 H s
46 -1.389575 2 C pz 42 1.207424 2 C pz
304 -1.072328 12 H s 314 1.065185 13 H s
301 -0.699876 12 H s 311 0.699214 13 H s
183 -0.646448 7 C pz 38 0.605624 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.771833D+00
MO Center= -1.5D+00, -7.4D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.559718 8 C s 246 -6.301250 9 C s
72 6.192159 3 C s 276 4.824777 10 C px
130 3.886000 5 C s 160 3.592594 6 C px
131 3.471276 5 C px 188 -3.427799 7 C s
73 3.274574 3 C px 161 3.276839 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782396D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181554 7 C pz 241 -1.181071 9 C pz
179 -0.875574 7 C pz 237 0.875313 9 C pz
231 -0.712186 8 C dyz 287 0.412361 10 C dxz
144 -0.370348 5 C dyz 171 -0.363075 6 C dxz
154 0.339367 6 C pz 187 -0.327747 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790395D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375942 8 C pz 208 -1.008425 8 C pz
270 -0.759636 10 C pz 154 -0.711240 6 C pz
46 -0.569095 2 C pz 266 0.558796 10 C pz
200 -0.542429 7 C dxz 304 -0.544152 12 H s
314 0.530628 13 H s 150 0.524298 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817283D+00
MO Center= 1.4D+00, 4.0D-01, -9.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.203174 2 C s 68 5.089939 3 C s
127 4.687828 5 C px 126 -4.478885 5 C s
352 -3.810969 17 H s 332 -3.212154 15 H s
131 3.114888 5 C px 69 3.061475 3 C px
246 -2.549829 9 C s 39 2.155773 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826859D+00
MO Center= -1.8D-01, -4.0D-01, 6.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.105453 3 C pz 57 -0.868085 2 C dyz
84 -0.841181 3 C dxz 270 0.810095 10 C pz
63 -0.729210 3 C pz 125 0.725946 5 C pz
302 -0.684531 12 H s 312 0.663711 13 H s
314 -0.608258 13 H s 266 -0.594865 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855719D+00
MO Center= 4.2D-01, 3.4D-01, 5.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.099889 6 C pz 270 -0.870047 10 C pz
84 -0.840299 3 C dxz 144 -0.827165 5 C dyz
312 0.812073 13 H s 302 -0.789827 12 H s
150 -0.779736 6 C pz 133 0.681158 5 C pz
75 -0.676516 3 C pz 46 0.666689 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895612D+00
MO Center= 1.1D+00, 3.5D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.147438 7 C s 43 3.802005 2 C s
362 -3.624272 18 H s 322 3.105472 14 H s
332 2.996193 15 H s 246 -2.677985 9 C s
352 -2.546954 17 H s 273 -2.251339 10 C py
130 -2.009079 5 C s 219 -1.805688 8 C py
Vector 242 Occ=0.000000D+00 E= 2.901973D+00
MO Center= 2.1D-01, 2.6D-01, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.201194 3 C pz 125 -0.978685 5 C pz
63 -0.808289 3 C pz 71 -0.683768 3 C pz
121 0.682166 5 C pz 42 0.610337 2 C pz
302 0.586865 12 H s 312 -0.577843 13 H s
129 0.555344 5 C pz 133 -0.485853 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987428D+00
MO Center= 1.2D+00, 3.6D-01, -7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.543710 2 C s 271 -4.523779 10 C s
342 4.418772 16 H s 126 3.778039 5 C s
213 3.758765 8 C s 214 -3.754618 8 C px
127 3.619048 5 C px 273 -3.482119 10 C py
155 -3.265639 6 C s 131 3.177143 5 C px
Vector 244 Occ=0.000000D+00 E= 3.011213D+00
MO Center= 7.2D-01, 1.4D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.081577 10 C s 43 -4.292272 2 C s
242 -4.298817 9 C s 97 3.277033 4 O s
352 -2.500146 17 H s 68 -2.391220 3 C s
288 -2.341241 10 C dyy 213 2.278754 8 C s
362 2.167019 18 H s 140 2.016593 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054871D+00
MO Center= 1.0D+00, 3.7D-01, -5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.229957 2 C pz 312 -1.029823 13 H s
302 0.983431 12 H s 71 -0.794334 3 C pz
67 0.698195 3 C pz 254 0.592437 9 C dyz
165 0.583979 6 C dxz 223 -0.574037 8 C dxz
196 -0.558949 7 C dyz 171 -0.547421 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057224D+00
MO Center= 1.1D+00, 2.7D-01, -6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.758648 10 C dxz 252 -0.679543 9 C dxz
194 0.654430 7 C dxz 225 0.656253 8 C dyz
144 -0.585533 5 C dyz 138 0.562177 5 C dyz
167 -0.537129 6 C dyz 165 -0.476325 6 C dxz
55 0.443617 2 C dxz 200 -0.391243 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.062978D+00
MO Center= 1.1D+00, 4.2D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.930419 6 C s 184 -5.544936 7 C s
242 4.985964 9 C s 322 4.430912 14 H s
332 -3.934457 15 H s 186 3.789404 7 C py
352 3.563980 17 H s 157 -3.216623 6 C py
271 -3.191340 10 C s 273 -3.014343 10 C py
Vector 248 Occ=0.000000D+00 E= 3.068342D+00
MO Center= 1.1D-01, -1.0D-01, 3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.049236 6 C s 68 -2.661273 3 C s
126 -2.452430 5 C s 127 -2.377667 5 C px
362 2.255684 18 H s 288 -2.155807 10 C dyy
140 2.020989 5 C dxx 267 -1.912202 10 C s
184 -1.885415 7 C s 97 1.863536 4 O s
Vector 249 Occ=0.000000D+00 E= 3.108181D+00
MO Center= -3.4D-01, -5.0D-02, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.638719 2 C s 97 4.329947 4 O s
213 3.626720 8 C s 39 3.409073 2 C s
342 3.133857 16 H s 74 2.943769 3 C py
352 -2.920061 17 H s 101 -2.735551 4 O s
214 -2.692289 8 C px 159 -2.598926 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130892D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926654 5 C pz 212 -0.887343 8 C pz
270 -0.851395 10 C pz 241 0.830584 9 C pz
183 0.818568 7 C pz 202 -0.814539 7 C dyz
154 -0.783013 6 C pz 289 -0.760729 10 C dyz
229 0.695711 8 C dxz 260 0.671901 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169462D+00
MO Center= 7.4D-01, 1.6D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.579352 10 C s 184 -4.003672 7 C s
127 -3.783053 5 C px 43 3.330204 2 C s
242 -3.235103 9 C s 69 -3.189674 3 C px
10 2.642746 1 O s 39 -2.543298 2 C s
130 -2.368116 5 C s 14 -2.122877 1 O s
Vector 252 Occ=0.000000D+00 E= 3.184877D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.784578 2 C dyz 302 -1.722719 12 H s
312 1.691466 13 H s 42 -1.225748 2 C pz
51 -1.132926 2 C dyz 55 -0.858464 2 C dxz
46 0.827571 2 C pz 49 0.659072 2 C dxz
313 -0.520447 13 H s 314 -0.512123 13 H s
Vector 253 Occ=0.000000D+00 E= 3.205981D+00
MO Center= -3.8D-01, -2.3D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.569090 2 C s 10 6.076381 1 O s
39 -4.241974 2 C s 14 -4.082345 1 O s
217 -3.840212 8 C s 155 -3.066068 6 C s
130 -2.240304 5 C s 213 -2.081104 8 C s
275 2.063532 10 C s 74 2.039016 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230697D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.604334 4 O s 10 -3.160910 1 O s
213 -3.161851 8 C s 101 -2.700545 4 O s
116 -2.525990 4 O dzz 114 -2.395266 4 O dyy
111 -2.354240 4 O dxx 155 -2.356732 6 C s
72 2.308178 3 C s 69 2.067860 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273805D+00
MO Center= 1.5D+00, 5.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.278371 10 C s 217 1.226054 8 C s
126 -0.988520 5 C s 196 0.823137 7 C dyz
242 -0.794499 9 C s 97 -0.748881 4 O s
184 -0.749646 7 C s 283 0.712123 10 C dyz
213 0.690366 8 C s 231 0.673104 8 C dyz
Vector 256 Occ=0.000000D+00 E= 3.274776D+00
MO Center= 6.7D-01, 2.1D-01, -2.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.991557 8 C s 271 5.579748 10 C s
126 -4.154125 5 C s 242 -3.989307 9 C s
184 -3.843212 7 C s 97 -3.207022 4 O s
213 2.897130 8 C s 275 -2.875016 10 C s
288 -2.481119 10 C dyy 362 2.336575 18 H s
Vector 257 Occ=0.000000D+00 E= 3.288973D+00
MO Center= 1.5D+00, 7.0D-02, -1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.897601 2 C s 184 -5.079169 7 C s
130 4.269094 5 C s 242 -3.783721 9 C s
217 3.677935 8 C s 126 3.588753 5 C s
10 -3.061876 1 O s 127 2.620226 5 C px
272 2.554694 10 C px 246 -2.495793 9 C s
Vector 258 Occ=0.000000D+00 E= 3.290225D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.869591 8 C dxz 223 0.842944 8 C dxz
39 0.815068 2 C s 184 -0.691548 7 C s
254 -0.670688 9 C dyz 165 0.647079 6 C dxz
200 0.642201 7 C dxz 130 0.592253 5 C s
136 0.556935 5 C dxz 289 -0.556850 10 C dyz
Vector 259 Occ=0.000000D+00 E= 3.313951D+00
MO Center= 6.4D-01, 3.0D-01, -1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.903627 3 C dyz 138 0.866075 5 C dyz
225 -0.840021 8 C dyz 57 0.661148 2 C dyz
167 -0.638603 6 C dyz 173 0.608357 6 C dyz
289 0.573032 10 C dyz 144 -0.561160 5 C dyz
202 -0.524247 7 C dyz 260 -0.476662 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323470D+00
MO Center= 4.4D-01, 7.5D-02, 1.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.258948 1 O s 242 -5.170841 9 C s
126 3.599161 5 C s 39 -3.377346 2 C s
184 3.032259 7 C s 70 -2.962056 3 C py
246 2.972405 9 C s 14 -2.858726 1 O s
215 -2.294978 8 C py 69 -2.239392 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355156D+00
MO Center= 5.3D-01, 1.4D-01, -8.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.073648 3 C dxz 84 -0.798506 3 C dxz
194 -0.779983 7 C dxz 281 0.716919 10 C dxz
42 -0.642782 2 C pz 136 -0.645388 5 C dxz
252 -0.601850 9 C dxz 283 -0.601303 10 C dyz
287 -0.541628 10 C dxz 142 0.530443 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364408D+00
MO Center= 1.1D+00, 2.0D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.232068 1 O s 43 2.844668 2 C s
155 -2.207989 6 C s 131 2.154262 5 C px
14 -1.536913 1 O s 247 1.465859 9 C px
40 1.385013 2 C px 332 1.219332 15 H s
186 -1.197435 7 C py 72 1.180234 3 C s
Vector 263 Occ=0.000000D+00 E= 3.377692D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.502822 10 C s 155 -6.707949 6 C s
128 5.468227 5 C py 188 3.829518 7 C s
157 3.741742 6 C py 273 3.426048 10 C py
186 -3.068555 7 C py 246 -3.001564 9 C s
190 -2.810513 7 C py 243 2.681782 9 C px
Vector 264 Occ=0.000000D+00 E= 3.399056D+00
MO Center= -4.4D-01, -1.8D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.012811 10 C s 217 -1.555886 8 C s
130 -1.445444 5 C s 131 -1.200715 5 C px
127 -1.104810 5 C px 242 -1.015335 9 C s
57 -0.965213 2 C dyz 80 -0.955287 3 C dyz
273 0.958189 10 C py 167 -0.897485 6 C dyz
Vector 265 Occ=0.000000D+00 E= 3.399649D+00
MO Center= 1.1D+00, 1.6D-01, -8.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.515896 10 C s 217 -5.159054 8 C s
130 -4.884011 5 C s 131 -4.334978 5 C px
127 -3.636948 5 C px 242 -3.464880 9 C s
39 -2.864434 2 C s 155 2.859228 6 C s
273 2.784852 10 C py 246 2.671523 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403226D+00
MO Center= 1.4D+00, 4.3D-01, -9.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.833117 5 C s 217 3.689512 8 C s
43 -3.398229 2 C s 213 -3.392516 8 C s
127 3.276695 5 C px 273 -3.202743 10 C py
218 -3.051936 8 C px 130 2.995267 5 C s
342 2.683499 16 H s 322 -2.564261 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438379D+00
MO Center= 9.4D-02, 6.6D-02, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.729001 9 C s 213 -4.182951 8 C s
43 3.859484 2 C s 130 -3.518717 5 C s
10 3.382404 1 O s 244 2.697514 9 C py
362 -2.671266 18 H s 161 -2.207831 6 C py
312 -2.163431 13 H s 156 2.140858 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453660D+00
MO Center= -5.9D-02, -2.2D-01, 5.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.156006 3 C dyz 78 1.145383 3 C dxz
84 -1.140799 3 C dxz 42 -1.022161 2 C pz
129 1.019588 5 C pz 38 -0.835542 2 C pz
302 -0.795431 12 H s 283 0.791259 10 C dyz
80 0.750091 3 C dyz 281 -0.694837 10 C dxz
Vector 269 Occ=0.000000D+00 E= 3.466614D+00
MO Center= -4.1D-01, -7.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.426651 8 C s 43 -7.062605 2 C s
39 -6.596390 2 C s 68 6.053989 3 C s
130 5.631236 5 C s 155 -3.992939 6 C s
276 -3.681766 10 C px 70 -3.567452 3 C py
188 -3.469168 7 C s 41 -3.036392 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493352D+00
MO Center= 9.2D-01, -4.5D-02, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.809951 7 C s 213 -7.279162 8 C s
271 -6.558194 10 C s 126 4.939570 5 C s
39 4.401527 2 C s 68 -4.340884 3 C s
352 4.048662 17 H s 257 3.958633 9 C dxy
322 -3.589223 14 H s 242 3.492302 9 C s
Vector 271 Occ=0.000000D+00 E= 3.499558D+00
MO Center= 1.0D+00, 7.8D-02, -5.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.256123 5 C s 246 -4.220331 9 C s
72 3.973997 3 C s 127 3.498793 5 C px
271 -3.429782 10 C s 188 -3.056400 7 C s
217 3.004293 8 C s 242 2.847657 9 C s
131 2.736473 5 C px 277 -2.615912 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533590D+00
MO Center= 9.2D-01, 2.1D-01, -4.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.134723 2 C pz 57 -1.093577 2 C dyz
302 0.962408 12 H s 312 -0.963937 13 H s
260 0.815101 9 C dyz 171 0.794631 6 C dxz
165 -0.755235 6 C dxz 254 -0.740915 9 C dyz
158 0.658252 6 C pz 245 0.648434 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.538145D+00
MO Center= 1.3D+00, 2.5D-01, -8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.875356 7 C dyz 57 0.796910 2 C dyz
281 0.793296 10 C dxz 196 -0.788213 7 C dyz
86 0.710300 3 C dyz 55 0.700449 2 C dxz
287 -0.677949 10 C dxz 194 0.643055 7 C dxz
252 0.606973 9 C dxz 229 -0.598235 8 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546063D+00
MO Center= 6.6D-01, 6.5D-02, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.541328 10 C s 126 -5.159403 5 C s
128 4.690510 5 C py 242 -4.434325 9 C s
10 3.947032 1 O s 184 -3.747398 7 C s
68 3.715739 3 C s 352 -3.444403 17 H s
213 3.203055 8 C s 267 -3.166776 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563124D+00
MO Center= 4.7D-01, -3.8D-01, -3.7D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.102184 2 C pz 312 -2.002382 13 H s
302 1.981007 12 H s 57 -1.573472 2 C dyz
42 1.401359 2 C pz 260 -0.922642 9 C dyz
254 0.821686 9 C dyz 34 -0.811416 2 C pz
310 0.755531 12 H pz 231 -0.731624 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575892D+00
MO Center= 3.6D-01, 1.2D-01, 7.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.613092 9 C s 126 5.274541 5 C s
213 -4.977202 8 C s 155 -4.916628 6 C s
43 -4.440044 2 C s 332 3.829068 15 H s
271 -3.706735 10 C s 131 -3.620062 5 C px
72 -3.116893 3 C s 180 -3.095604 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587175D+00
MO Center= 8.0D-01, 6.9D-02, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.443863 13 H s 144 1.410161 5 C dyz
302 1.348089 12 H s 38 1.216353 2 C pz
138 -1.166460 5 C dyz 258 0.978631 9 C dxz
57 -0.935510 2 C dyz 42 0.879407 2 C pz
252 -0.859414 9 C dxz 229 -0.648816 8 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606633D+00
MO Center= 7.4D-01, 3.8D-01, -2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.627692 6 C s 128 -7.846146 5 C py
97 -5.430407 4 O s 126 -4.330772 5 C s
170 4.266019 6 C dxy 184 -4.166808 7 C s
362 3.704187 18 H s 70 3.647906 3 C py
271 -3.178502 10 C s 157 -3.032542 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615290D+00
MO Center= 1.0D+00, 1.2D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.642911 5 C s 213 4.614132 8 C s
184 -4.522001 7 C s 271 -3.992419 10 C s
39 3.804396 2 C s 128 -2.816984 5 C py
70 2.717088 3 C py 83 2.619519 3 C dxy
40 2.272549 2 C px 285 -2.250637 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.617872D+00
MO Center= 4.2D-01, 2.0D-01, 2.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.657968 13 H s 302 1.523278 12 H s
57 -1.399932 2 C dyz 38 1.373452 2 C pz
84 -1.250937 3 C dxz 55 1.196522 2 C dxz
142 -1.112258 5 C dxz 42 1.060634 2 C pz
229 0.904858 8 C dxz 136 0.866602 5 C dxz
Vector 281 Occ=0.000000D+00 E= 3.629825D+00
MO Center= -7.2D-01, -5.1D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.884748 2 C dxz 42 2.247725 2 C pz
302 1.954079 12 H s 312 -1.919147 13 H s
38 1.605588 2 C pz 86 1.593219 3 C dyz
49 -1.155395 2 C dxz 71 -0.823635 3 C pz
129 0.748196 5 C pz 200 0.723078 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.671793D+00
MO Center= -7.7D-01, -7.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.476877 10 C s 155 3.585313 6 C s
332 -3.307259 15 H s 242 -3.157391 9 C s
342 3.125668 16 H s 201 2.794877 7 C dyy
227 -2.704599 8 C dxx 14 2.558962 1 O s
257 -2.519845 9 C dxy 127 -2.489383 5 C px
Vector 283 Occ=0.000000D+00 E= 3.703804D+00
MO Center= 1.1D+00, 3.0D-01, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.609636 8 C s 217 -5.742259 8 C s
242 -5.476661 9 C s 39 -5.138437 2 C s
184 -3.860682 7 C s 155 3.577746 6 C s
271 3.578551 10 C s 130 -3.449660 5 C s
126 -3.041781 5 C s 244 -2.862383 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713599D+00
MO Center= 8.9D-01, 2.7D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.377287 5 C dxz 289 -1.714913 10 C dyz
202 -1.416117 7 C dyz 229 1.355052 8 C dxz
173 1.284622 6 C dyz 136 -1.244469 5 C dxz
171 -1.208056 6 C dxz 258 -1.125015 9 C dxz
274 -1.010308 10 C pz 158 -0.965177 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.723859D+00
MO Center= 5.0D-01, -7.6D-02, -4.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.969164 3 C s 217 4.804545 8 C s
155 -3.791671 6 C s 246 3.452679 9 C s
127 2.934418 5 C px 199 -2.946320 7 C dxy
72 -2.391023 3 C s 184 2.353180 7 C s
126 2.232860 5 C s 188 -2.229631 7 C s
Vector 286 Occ=0.000000D+00 E= 3.744843D+00
MO Center= -4.7D-01, -4.0D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.054471 2 C s 68 6.676865 3 C s
155 -6.502113 6 C s 184 5.851231 7 C s
213 -5.814514 8 C s 242 5.650600 9 C s
127 5.513841 5 C px 271 -4.728700 10 C s
69 3.512817 3 C px 159 -3.224113 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750998D+00
MO Center= 1.1D+00, 3.3D-01, -6.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.950354 5 C dyz 287 -1.423214 10 C dxz
231 -1.233912 8 C dyz 200 1.219710 7 C dxz
171 1.126231 6 C dxz 138 -1.099122 5 C dyz
260 -1.033784 9 C dyz 173 0.949592 6 C dyz
86 -0.809362 3 C dyz 258 -0.792974 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.766009D+00
MO Center= 3.0D-01, 2.0D-02, 1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.537726 5 C s 184 10.492494 7 C s
155 -10.298880 6 C s 213 -10.174574 8 C s
242 10.024306 9 C s 271 -8.954986 10 C s
257 -7.942843 9 C dxy 43 -6.716413 2 C s
170 5.593453 6 C dxy 186 -5.149984 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779725D+00
MO Center= 7.0D-01, 1.0D-02, -2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.667709 6 C s 68 -5.951503 3 C s
188 -5.601405 7 C s 39 5.284164 2 C s
128 -5.304837 5 C py 219 5.002354 8 C py
246 4.983358 9 C s 184 -4.824384 7 C s
43 4.395474 2 C s 242 -4.351551 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818248D+00
MO Center= -2.7D+00, -1.1D+00, 3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.047192 11 H pz 57 1.001177 2 C dyz
42 -0.714738 2 C pz 46 -0.696260 2 C pz
300 -0.621259 11 H pz 312 0.496810 13 H s
302 -0.466844 12 H s 75 0.415802 3 C pz
314 0.374272 13 H s 304 -0.370103 12 H s
Vector 291 Occ=0.000000D+00 E= 3.844189D+00
MO Center= -8.3D-02, 6.2D-02, 5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.145518 8 C s 68 -5.752242 3 C s
184 -4.294961 7 C s 159 -3.694436 6 C s
72 -3.647372 3 C s 242 -3.643972 9 C s
275 -3.516737 10 C s 213 3.285306 8 C s
155 2.986769 6 C s 276 -2.828537 10 C px
Vector 292 Occ=0.000000D+00 E= 3.866035D+00
MO Center= 2.8D-01, 1.1D-02, 1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.267290 10 C s 126 -15.525808 5 C s
213 13.865096 8 C s 242 -13.812298 9 C s
184 -13.479664 7 C s 155 12.832569 6 C s
127 -9.470339 5 C px 273 7.757775 10 C py
257 6.867730 9 C dxy 214 -6.138231 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901787D+00
MO Center= -7.2D-01, -1.4D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.732635 2 C dyz 367 -0.601360 18 H pz
297 0.563953 11 H pz 42 0.545166 2 C pz
38 -0.538263 2 C pz 370 0.474055 18 H pz
46 0.448106 2 C pz 283 -0.438376 10 C dyz
305 0.423107 12 H px 320 -0.386015 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.937601D+00
MO Center= 2.3D+00, 7.7D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.719275 16 H pz 350 -0.579305 16 H pz
337 0.563830 15 H pz 223 -0.544459 8 C dxz
357 0.494794 17 H pz 229 0.467748 8 C dxz
57 0.455965 2 C dyz 84 0.428597 3 C dxz
340 -0.425232 15 H pz 360 -0.392217 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.950039D+00
MO Center= -3.9D-01, -1.1D+00, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.730521 2 C dyz 306 -0.594869 12 H py
316 0.594096 13 H py 84 0.563179 3 C dxz
51 -0.484935 2 C dyz 287 -0.432909 10 C dxz
38 -0.428682 2 C pz 144 0.430239 5 C dyz
309 0.425008 12 H py 319 -0.413273 13 H py
Vector 296 Occ=0.000000D+00 E= 3.968043D+00
MO Center= 9.9D-01, 4.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.377000 5 C dxy 128 3.124167 5 C py
286 -3.090859 10 C dxy 272 -3.011295 10 C px
157 2.842951 6 C py 201 2.706518 7 C dyy
246 2.573461 9 C s 243 -2.537567 9 C px
242 2.400009 9 C s 172 -2.263664 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977645D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.666695 15 H pz 340 -0.595063 15 H pz
196 -0.585720 7 C dyz 357 -0.586121 17 H pz
202 0.564511 7 C dyz 360 0.518165 17 H pz
144 0.424626 5 C dyz 258 -0.414114 9 C dxz
271 -0.412886 10 C s 126 0.387966 5 C s
Vector 298 Occ=0.000000D+00 E= 3.983818D+00
MO Center= 1.1D-01, -2.7D-01, 3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.219218 10 C s 126 -8.284212 5 C s
39 -4.673329 2 C s 362 4.656551 18 H s
267 -4.458051 10 C s 288 -4.367483 10 C dyy
188 -4.332187 7 C s 130 4.161062 5 C s
83 -4.101853 3 C dxy 242 -3.790396 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991446D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.688252 14 H pz 330 -0.652012 14 H pz
357 0.626868 17 H pz 347 -0.608893 16 H pz
229 -0.603491 8 C dxz 360 -0.601037 17 H pz
350 0.574677 16 H pz 173 0.566001 6 C dyz
171 -0.560162 6 C dxz 223 0.534841 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016784D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.709461 14 H pz 330 -0.662300 14 H pz
337 -0.644977 15 H pz 202 -0.634420 7 C dyz
340 0.635900 15 H pz 187 -0.541406 7 C pz
158 0.528475 6 C pz 347 0.515972 16 H pz
350 -0.509512 16 H pz 216 0.499412 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.043401D+00
MO Center= -1.2D+00, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.818746 6 C s 126 -6.722911 5 C s
130 4.880460 5 C s 68 4.773347 3 C s
184 -4.787425 7 C s 246 -4.724082 9 C s
72 3.906569 3 C s 161 2.760954 6 C py
131 2.619948 5 C px 332 -2.542400 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073271D+00
MO Center= 1.1D+00, 3.8D-01, -7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.422502 2 C s 213 -3.549417 8 C s
170 3.408654 6 C dxy 342 -3.397442 16 H s
209 3.115140 8 C s 227 2.770621 8 C dxx
322 2.718217 14 H s 74 2.498210 3 C py
199 2.309668 7 C dxy 73 2.264448 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074397D+00
MO Center= -1.5D-01, -1.7D+00, 5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.953275 2 C s 289 -0.885082 10 C dyz
367 0.843921 18 H pz 370 -0.844078 18 H pz
213 -0.742153 8 C s 170 0.675332 6 C dxy
342 -0.657221 16 H s 209 0.612160 8 C s
283 0.608709 10 C dyz 305 0.547227 12 H px
Vector 304 Occ=0.000000D+00 E= 4.085054D+00
MO Center= 1.5D+00, 4.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.802973 9 C dxy 184 3.608194 7 C s
352 -3.468204 17 H s 332 3.039105 15 H s
201 -2.958504 7 C dyy 141 2.604827 5 C dxy
180 -2.599644 7 C s 155 2.398666 6 C s
238 2.374239 9 C s 271 -2.372576 10 C s
Vector 305 Occ=0.000000D+00 E= 4.113586D+00
MO Center= 6.9D-01, -2.0D-02, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.894615 5 C s 213 -11.540566 8 C s
155 -11.110897 6 C s 184 10.125017 7 C s
242 9.813745 9 C s 271 -7.277384 10 C s
227 5.498946 8 C dxx 342 -5.256500 16 H s
209 4.636948 8 C s 201 -4.019657 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133300D+00
MO Center= 1.1D+00, 3.0D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.356734 6 C s 271 -6.363883 10 C s
184 -5.298566 7 C s 362 -4.102207 18 H s
288 3.693408 10 C dyy 322 3.500831 14 H s
242 3.257463 9 C s 128 -2.958246 5 C py
267 2.535050 10 C s 170 2.376548 6 C dxy
Vector 307 Occ=0.000000D+00 E= 4.140129D+00
MO Center= 7.4D-01, 8.9D-02, -2.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.641083 5 C dxx 126 -4.563176 5 C s
155 4.249047 6 C s 122 4.166982 5 C s
72 3.684286 3 C s 130 3.698222 5 C s
322 3.317484 14 H s 151 -3.195591 6 C s
172 -3.145196 6 C dyy 64 -3.085509 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156457D+00
MO Center= 7.8D-01, 6.8D-01, -3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.338381 9 C s 213 6.873271 8 C s
184 -5.616321 7 C s 271 5.464552 10 C s
126 -3.931337 5 C s 238 3.665378 9 C s
246 -2.973001 9 C s 43 2.954660 2 C s
352 -2.952067 17 H s 243 2.693080 9 C px
Vector 309 Occ=0.000000D+00 E= 4.205729D+00
MO Center= 1.3D+00, 6.3D-01, -8.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.686291 7 C s 242 9.054050 9 C s
271 -8.444231 10 C s 213 -7.041838 8 C s
155 -6.955978 6 C s 217 6.946421 8 C s
130 5.701753 5 C s 180 -4.526412 7 C s
131 3.783665 5 C px 267 3.717977 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216557D+00
MO Center= -2.4D+00, -8.1D-01, 2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.011621 6 C s 271 1.956444 10 C s
217 -1.918949 8 C s 69 -1.817123 3 C px
68 1.779509 3 C s 140 1.705397 5 C dxx
275 1.564178 10 C s 288 -1.507899 10 C dyy
41 -1.499722 2 C py 188 -1.503617 7 C s
Vector 311 Occ=0.000000D+00 E= 4.233104D+00
MO Center= 1.4D+00, 2.1D-01, -9.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.226556 8 C s 126 -4.136446 5 C s
217 -4.102632 8 C s 72 3.009932 3 C s
272 -2.686568 10 C px 97 2.493379 4 O s
185 -2.415613 7 C px 130 2.127053 5 C s
184 -2.085009 7 C s 198 2.036324 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.237580D+00
MO Center= -2.6D-02, -8.6D-02, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.632818 9 C s 213 -2.900530 8 C s
217 2.767696 8 C s 215 2.570075 8 C py
244 2.530250 9 C py 246 -2.417723 9 C s
257 -2.141859 9 C dxy 43 2.064096 2 C s
159 -1.947496 6 C s 275 -1.826755 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261481D+00
MO Center= -1.2D-01, -1.7D-01, 5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.765489 8 C py 242 3.781113 9 C s
39 3.742161 2 C s 244 3.022746 9 C py
185 -2.777636 7 C px 155 -2.671583 6 C s
246 -2.234846 9 C s 273 -1.890424 10 C py
217 1.862688 8 C s 40 1.792864 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291769D+00
MO Center= -4.5D-01, -1.1D+00, 8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.561791 8 C s 40 5.293803 2 C px
126 4.159293 5 C s 69 -4.029992 3 C px
10 3.782639 1 O s 242 3.617643 9 C s
215 2.832426 8 C py 185 -2.670654 7 C px
97 -2.597018 4 O s 246 -2.560160 9 C s
Vector 315 Occ=0.000000D+00 E= 4.358652D+00
MO Center= 9.8D-01, 4.2D-01, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.237241 5 C s 209 4.127782 8 C s
242 3.964561 9 C s 39 3.912948 2 C s
238 -3.890781 9 C s 342 -3.715027 16 H s
230 3.613379 8 C dyy 130 -3.559007 5 C s
180 -3.455163 7 C s 213 -3.437408 8 C s
Vector 316 Occ=0.000000D+00 E= 4.399128D+00
MO Center= 1.3D-03, -8.8D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.713852 5 C py 43 7.185777 2 C s
272 -7.008547 10 C px 243 -4.868356 9 C px
185 4.779891 7 C px 215 -4.621697 8 C py
156 3.997921 6 C px 242 3.749757 9 C s
157 3.678334 6 C py 188 -3.482471 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413515D+00
MO Center= 4.6D-01, -3.5D-01, 2.9D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.919429 5 C py 272 -4.852536 10 C px
157 4.364218 6 C py 185 4.193641 7 C px
215 -3.920109 8 C py 156 3.872905 6 C px
141 3.501894 5 C dxy 243 -3.376464 9 C px
246 2.667344 9 C s 83 2.579408 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475165D+00
MO Center= 1.5D+00, 3.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.147922 17 H s 362 -6.713999 18 H s
170 6.633461 6 C dxy 257 5.792808 9 C dxy
288 5.631554 10 C dyy 322 5.167960 14 H s
184 4.628372 7 C s 155 -4.558212 6 C s
332 -4.495922 15 H s 188 -3.671497 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521240D+00
MO Center= 5.7D-01, 3.5D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.647179 5 C s 213 -5.281900 8 C s
180 -5.158816 7 C s 122 -4.814504 5 C s
230 4.686278 8 C dyy 151 4.587824 6 C s
209 4.587063 8 C s 238 -4.526242 9 C s
322 -4.512843 14 H s 143 -4.465955 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593105D+00
MO Center= 6.0D-01, -3.7D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.625676 10 C s 126 -7.133206 5 C s
155 6.954048 6 C s 342 5.763470 16 H s
143 5.726403 5 C dyy 242 -5.470150 9 C s
170 -5.412107 6 C dxy 68 -5.322939 3 C s
227 -4.833431 8 C dxx 130 4.600796 5 C s
Vector 321 Occ=0.000000D+00 E= 4.691584D+00
MO Center= 1.4D+00, 9.0D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.809199 7 C s 362 2.734207 18 H s
246 -2.115820 9 C s 271 -1.952685 10 C s
288 -1.914603 10 C dyy 332 -1.645810 15 H s
277 1.576274 10 C py 131 1.485455 5 C px
333 -1.491965 15 H s 188 1.407705 7 C s
Vector 322 Occ=0.000000D+00 E= 4.700555D+00
MO Center= 2.0D+00, -7.1D-04, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.305320 5 C s 131 3.408480 5 C px
242 2.558620 9 C s 217 2.455968 8 C s
72 2.310995 3 C s 213 2.320615 8 C s
170 2.194454 6 C dxy 246 -2.203230 9 C s
322 2.157888 14 H s 188 -2.123956 7 C s
Vector 323 Occ=0.000000D+00 E= 4.780735D+00
MO Center= -1.2D-01, -6.0D-01, 5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.099340 2 C s 131 3.679262 5 C px
155 3.474364 6 C s 159 -3.018264 6 C s
74 2.926460 3 C py 271 2.672430 10 C s
73 2.647907 3 C px 246 -2.575358 9 C s
217 2.507408 8 C s 170 -2.421089 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959303D+00
MO Center= 1.8D-01, -6.9D-02, 3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.055662 5 C s 43 -3.803590 2 C s
188 -3.513457 7 C s 217 3.365426 8 C s
72 2.879518 3 C s 131 2.543601 5 C px
123 -2.321319 5 C px 126 2.124782 5 C s
73 -1.876710 3 C px 122 -1.843980 5 C s
Vector 325 Occ=0.000000D+00 E= 5.015203D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.276617 2 C pz 51 -1.110881 2 C dyz
49 0.841109 2 C dxz 307 0.697331 12 H pz
302 0.681626 12 H s 312 -0.680595 13 H s
303 -0.627513 12 H s 313 0.624351 13 H s
317 0.626177 13 H pz 96 0.486860 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042819D+00
MO Center= -2.4D+00, -1.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.267215 4 O pz 92 -1.016704 4 O pz
9 0.913164 1 O pz 100 -0.858655 4 O pz
5 -0.738917 1 O pz 13 -0.650365 1 O pz
133 0.639342 5 C pz 75 -0.535532 3 C pz
104 0.498656 4 O pz 314 0.474347 13 H s
Vector 327 Occ=0.000000D+00 E= 5.090711D+00
MO Center= 1.9D+00, 8.3D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.920274 5 C py 286 -1.841952 10 C dxy
141 1.708161 5 C dxy 182 1.560053 7 C py
211 1.537014 8 C py 180 -1.474924 7 C s
124 1.460370 5 C py 228 -1.459372 8 C dxy
155 -1.389027 6 C s 153 1.330087 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105288D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.071553 9 C py 259 -1.909356 9 C dyy
352 1.853010 17 H s 217 -1.779650 8 C s
209 1.720524 8 C s 246 1.705897 9 C s
257 1.712793 9 C dxy 275 1.704648 10 C s
43 -1.671179 2 C s 362 -1.662911 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113615D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.667224 2 C pz 9 -1.257755 1 O pz
75 -1.008712 3 C pz 304 1.012538 12 H s
314 -1.004654 13 H s 5 0.984350 1 O pz
13 0.975518 1 O pz 96 0.834417 4 O pz
302 -0.663581 12 H s 312 0.663800 13 H s
Vector 330 Occ=0.000000D+00 E= 5.145107D+00
MO Center= 1.2D+00, 1.7D-02, -7.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.604278 2 C s 130 -2.926687 5 C s
74 2.691974 3 C py 332 2.591880 15 H s
201 -2.516352 7 C dyy 188 2.050949 7 C s
277 1.891453 10 C py 73 1.852714 3 C px
151 1.845768 6 C s 172 1.782723 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239717D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.070902 8 C dxx 257 4.760277 9 C dxy
201 -4.556086 7 C dyy 342 -4.218473 16 H s
170 -3.784731 6 C dxy 352 3.788570 17 H s
332 3.608971 15 H s 68 -3.500592 3 C s
288 3.380221 10 C dyy 180 -3.050679 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292502D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.666271 7 C px 199 -2.466041 7 C dxy
228 2.473966 8 C dxy 124 2.391231 5 C py
211 -2.400744 8 C py 141 2.234361 5 C dxy
152 2.208093 6 C px 268 -2.134162 10 C px
188 -2.042025 7 C s 246 2.022555 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399741D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.471082 5 C dxy 43 4.158312 2 C s
130 -3.369108 5 C s 74 2.554291 3 C py
69 -2.467245 3 C px 127 -2.164840 5 C px
288 2.171712 10 C dyy 267 2.123919 10 C s
83 2.108363 3 C dxy 73 2.038739 3 C px
Vector 334 Occ=0.000000D+00 E= 5.804191D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.430556 2 C s 70 2.961420 3 C py
43 2.669434 2 C s 127 2.149121 5 C px
82 2.092348 3 C dxx 271 -1.820162 10 C s
74 1.704583 3 C py 69 1.655965 3 C px
68 -1.441784 3 C s 36 1.312603 2 C px
Vector 335 Occ=0.000000D+00 E= 5.984791D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.988369 8 C s 292 1.806468 11 H s
72 -1.623521 3 C s 8 -1.557954 1 O py
7 1.177148 1 O px 126 -1.160353 5 C s
127 1.122470 5 C px 39 1.109215 2 C s
160 -1.089262 6 C px 130 -1.068255 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277455D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.714297 3 C dxy 143 2.384597 5 C dyy
65 2.369848 3 C px 155 2.085534 6 C s
66 -1.725693 3 C py 95 -1.716622 4 O py
170 -1.655735 6 C dxy 94 1.646743 4 O px
217 1.637445 8 C s 257 1.591169 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806450D+00
MO Center= -2.1D+00, 7.2D-01, 2.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.386765 4 O dxz 109 1.356495 4 O dyz
113 -0.741477 4 O dxz 115 -0.726074 4 O dyz
84 0.452129 3 C dxz 86 0.451835 3 C dyz
57 0.434954 2 C dyz 142 0.349520 5 C dxz
22 0.144962 1 O dyz 289 -0.143181 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938581D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.938370 1 O dyz 28 -1.194400 1 O dyz
57 0.570504 2 C dyz 55 -0.407530 2 C dxz
20 0.349355 1 O dxz 302 -0.318259 12 H s
312 0.319841 13 H s 13 -0.271446 1 O pz
300 0.258600 11 H pz 109 -0.229507 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.942071D+00
MO Center= -2.2D+00, 5.2D-01, 2.7D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.654699 3 C dxy 39 1.608390 2 C s
217 -1.185026 8 C s 106 1.058655 4 O dxy
110 -0.892929 4 O dzz 141 0.825280 5 C dxy
112 -0.753610 4 O dxy 127 0.738393 5 C px
69 0.722078 3 C px 35 -0.714265 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989391D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.292356 1 O dxz 109 -1.045524 4 O dyz
107 1.004638 4 O dxz 26 -0.842496 1 O dxz
115 0.735699 4 O dyz 113 -0.701836 4 O dxz
42 0.492459 2 C pz 57 -0.459750 2 C dyz
84 -0.390331 3 C dxz 86 0.387677 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093044D+00
MO Center= -2.6D+00, -5.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.452715 1 O dxz 26 -1.080358 1 O dxz
109 0.978876 4 O dyz 107 -0.944684 4 O dxz
55 -0.849145 2 C dxz 115 -0.759639 4 O dyz
113 0.732598 4 O dxz 84 0.616261 3 C dxz
86 -0.610307 3 C dyz 100 0.434472 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.204958D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.759338 1 O s 43 -2.587395 2 C s
130 1.743801 5 C s 19 -1.395819 1 O dxy
217 1.319973 8 C s 12 1.294850 1 O py
74 -1.252913 3 C py 292 -1.210621 11 H s
40 1.167958 2 C px 25 1.121958 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287063D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191358 1 O s 97 2.788585 4 O s
39 -2.422949 2 C s 130 2.378158 5 C s
70 -2.356522 3 C py 271 2.210821 10 C s
188 -1.958812 7 C s 128 1.947455 5 C py
68 1.817097 3 C s 72 1.615715 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329432D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.947212 4 O s 271 2.914164 10 C s
10 -2.627236 1 O s 85 -2.617063 3 C dyy
70 -2.146167 3 C py 98 2.108153 4 O px
35 1.918828 2 C s 39 -1.876138 2 C s
128 1.874664 5 C py 126 -1.692290 5 C s
Vector 345 Occ=0.000000D+00 E= 7.360106D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.210571 4 O s 82 -2.713524 3 C dxx
141 2.335878 5 C dxy 126 -2.235466 5 C s
43 -2.113970 2 C s 99 -2.114126 4 O py
74 -1.593624 3 C py 130 1.592196 5 C s
170 1.570791 6 C dxy 83 1.507086 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498217D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.333619 2 C s 246 -2.585146 9 C s
74 2.513161 3 C py 72 2.465748 3 C s
217 -2.413709 8 C s 73 2.254733 3 C px
97 -2.191167 4 O s 276 2.121028 10 C px
292 1.828229 11 H s 131 1.691716 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557455D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.384109 8 C s 180 3.056394 7 C s
238 3.058071 9 C s 151 2.983816 6 C s
267 2.891841 10 C s 122 2.338397 5 C s
213 2.288466 8 C s 126 2.033277 5 C s
130 -2.017394 5 C s 242 1.857811 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689472D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.646832 6 C s 238 -3.657285 9 C s
180 3.404501 7 C s 267 -3.326855 10 C s
242 -2.779708 9 C s 184 2.648714 7 C s
155 2.462758 6 C s 271 -2.347983 10 C s
168 -1.666039 6 C dzz 166 -1.655497 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701501D+00
MO Center= 1.3D+00, 4.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.524005 5 C s 209 -3.686849 8 C s
126 3.309492 5 C s 213 -3.088476 8 C s
267 2.549734 10 C s 217 -2.147465 8 C s
139 -2.052618 5 C dzz 134 -2.021095 5 C dxx
137 -2.008952 5 C dyy 180 -1.990823 7 C s
Vector 350 Occ=0.000000D+00 E= 8.828221D+00
MO Center= -1.6D+00, -1.5D+00, 2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.064869 2 C s 35 5.493405 2 C s
43 4.438637 2 C s 217 4.106277 8 C s
47 -3.141590 2 C dxx 52 -3.153764 2 C dzz
50 -3.130502 2 C dyy 53 -3.088834 2 C dxx
58 -3.071049 2 C dzz 56 -2.962207 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.845297D+00
MO Center= -1.0D+00, -7.4D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.288889 3 C s 64 5.961895 3 C s
79 -2.952336 3 C dyy 76 -2.931962 3 C dxx
81 -2.934609 3 C dzz 85 -2.535925 3 C dyy
87 -2.442047 3 C dzz 82 -2.419067 3 C dxx
72 -1.997852 3 C s 246 1.710656 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939835D+00
MO Center= 1.6D+00, 4.3D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.363580 9 C s 155 5.602817 6 C s
246 -5.302868 9 C s 271 -3.874741 10 C s
184 -3.186429 7 C s 217 3.184423 8 C s
238 3.195229 9 C s 151 2.999097 6 C s
275 -2.917753 10 C s 213 -2.876947 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946039D+00
MO Center= 1.4D+00, 5.5D-01, -9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.765379 8 C s 130 6.993339 5 C s
188 -6.262783 7 C s 213 -5.546165 8 C s
126 -5.363982 5 C s 184 5.277090 7 C s
159 -4.380326 6 C s 271 4.347924 10 C s
68 4.089109 3 C s 275 -3.667473 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054660D+00
MO Center= 1.3D+00, 5.0D-01, -8.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.202980 5 C s 155 -6.900760 6 C s
271 -6.504166 10 C s 184 6.271640 7 C s
242 6.038708 9 C s 213 -5.644625 8 C s
217 2.504266 8 C s 68 -2.477806 3 C s
151 -2.407628 6 C s 122 2.299322 5 C s
Vector 355 Occ=0.000000D+00 E= 1.779461D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.006464 1 O s 10 6.002222 1 O s
43 3.879225 2 C s 97 -3.206128 4 O s
14 -3.185240 1 O s 18 -3.032405 1 O dxx
93 -3.043185 4 O s 21 -3.023086 1 O dyy
23 -3.034031 1 O dzz 130 -2.706692 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784049D+01
MO Center= -2.3D+00, 3.5D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.072751 4 O s 93 6.857849 4 O s
43 3.817772 2 C s 6 3.195021 1 O s
105 -3.038223 4 O dxx 108 -3.036241 4 O dyy
110 -3.028747 4 O dzz 116 -2.639810 4 O dzz
111 -2.581454 4 O dxx 114 -2.577461 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455845D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.853810 9 C s 180 2.790915 7 C s
209 2.759594 8 C s 184 2.740550 7 C s
238 2.748219 9 C s 151 2.669661 6 C s
39 2.532532 2 C s 267 2.361510 10 C s
72 -2.278403 3 C s 155 2.228821 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561292D+01
MO Center= 1.2D-01, -2.9D-01, 3.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.739838 8 C s 39 6.387788 2 C s
213 -5.360281 8 C s 68 4.952149 3 C s
159 -4.317360 6 C s 43 4.200176 2 C s
35 3.520754 2 C s 209 -3.433036 8 C s
131 3.328093 5 C px 64 3.077567 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573426D+01
MO Center= -7.2D-02, -2.6D-01, 5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.048935 2 C s 68 -4.399104 3 C s
155 -4.169385 6 C s 267 2.893729 10 C s
43 2.716330 2 C s 31 -2.696699 2 C s
35 2.685986 2 C s 151 -2.524387 6 C s
53 -2.142274 2 C dxx 58 -2.094676 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581425D+01
MO Center= 2.1D+00, 4.5D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.000725 9 C s 184 -5.899229 7 C s
246 -4.212076 9 C s 238 3.913058 9 C s
155 3.699181 6 C s 180 -3.391131 7 C s
234 -3.330298 9 C s 176 2.822018 7 C s
256 -2.721588 9 C dxx 248 -2.567348 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593776D+01
MO Center= 7.3D-01, -1.2D-01, -2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.560373 8 C s 188 -6.133681 7 C s
43 -5.962623 2 C s 271 5.896829 10 C s
130 5.853369 5 C s 39 -5.215695 2 C s
184 4.358137 7 C s 213 -3.978986 8 C s
267 3.288296 10 C s 74 -2.954941 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601937D+01
MO Center= 2.2D-01, 4.7D-01, 2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.511056 8 C s 130 6.446023 5 C s
246 -4.756490 9 C s 213 -4.673420 8 C s
126 -4.381628 5 C s 159 -4.038077 6 C s
275 -4.029240 10 C s 64 -3.836018 3 C s
72 3.661834 3 C s 242 3.628975 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621637D+01
MO Center= 4.1D-01, 2.1D-01, 6.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.920192 5 C s 217 -5.120159 8 C s
68 -4.343361 3 C s 122 4.099648 5 C s
118 -3.044983 5 C s 143 -2.730478 5 C dyy
267 2.719563 10 C s 130 -2.639016 5 C s
151 2.635997 6 C s 85 2.105790 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664261D+01
MO Center= 1.1D+00, 3.7D-01, -6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.273066 5 C s 155 -5.102546 6 C s
271 -4.703326 10 C s 68 -4.032813 3 C s
184 3.834446 7 C s 242 3.745381 9 C s
267 -3.626385 10 C s 180 3.457017 7 C s
151 -3.223800 6 C s 238 3.229852 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747356D+01
MO Center= -3.0D+00, -1.4D+00, 3.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.140489 1 O s 6 4.960788 1 O s
43 4.479453 2 C s 2 -4.081251 1 O s
14 -3.593520 1 O s 130 -3.111613 5 C s
97 -2.846534 4 O s 1 2.541307 1 O s
24 -2.389839 1 O dxx 27 -2.355264 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760425D+01
MO Center= -2.3D+00, 4.5D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.404747 4 O s 93 4.802623 4 O s
89 -4.092955 4 O s 43 4.065562 2 C s
88 2.543611 4 O s 116 -2.496173 4 O dzz
111 -2.457083 4 O dxx 114 -2.442343 4 O dyy
105 -2.236109 4 O dxx 108 -2.237379 4 O dyy
center of mass
--------------
x = -0.08162008 y = -0.00005599 z = 0.09208475
moments of inertia (a.u.)
------------------
747.422924631207 -583.117126361647 199.178832856337
-583.117126361647 2051.842462611572 55.128530753380
199.178832856337 55.128530753380 2748.782619705309
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.640292 1.761325 1.761325 -1.882358
1 0 1 0 0.036673 0.850065 0.850065 -1.663456
1 0 0 1 -0.164805 -3.186338 -3.186338 6.207872
2 2 0 0 -46.725448 -571.806911 -571.806911 1096.888374
2 1 1 0 -1.858148 -158.014383 -158.014383 314.170618
2 1 0 1 0.259865 53.986035 53.986035 -107.712205
2 0 2 0 -42.197739 -227.551766 -227.551766 412.905792
2 0 1 1 0.162310 14.997087 14.997087 -29.831864
2 0 0 2 -45.402619 -31.048189 -31.048189 16.693758
Line search:
step= 1.00 grad=-1.1D-05 hess= 4.7D-06 energy= -460.264542 mode=downhill
new step= 1.13 predicted energy= -460.264542
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 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.12691399 -1.66839645 0.34293714
2 C 6.0000 -1.73409986 -1.58532467 0.20863788
3 C 6.0000 -1.26948196 -0.13513702 0.17477165
4 O 8.0000 -2.11386639 0.73918455 0.26416964
5 C 6.0000 0.17698878 0.18006439 0.02991636
6 C 6.0000 0.57074083 1.52202792 -0.00802302
7 C 6.0000 1.90938405 1.85599381 -0.14275308
8 C 6.0000 2.87163767 0.85333118 -0.24122155
9 C 6.0000 2.49040520 -0.48392443 -0.20458714
10 C 6.0000 1.14958530 -0.82025506 -0.06891707
11 H 1.0000 -3.44417410 -0.75238589 0.37989204
12 H 1.0000 -1.41199037 -2.08437495 -0.71245758
13 H 1.0000 -1.24058554 -2.09815589 1.04217305
14 H 1.0000 -0.18901048 2.28609346 0.06914696
15 H 1.0000 2.20585581 2.89540178 -0.17165234
16 H 1.0000 3.91594718 1.11422972 -0.34608833
17 H 1.0000 3.23580344 -1.26320366 -0.28143949
18 H 1.0000 0.86937190 -1.86346880 -0.04209260
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.3160503103
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.8785105733 -1.6608851251 6.2007201910
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57269E-07
Largest S eigenvalue : 5.71608E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.57D-07 1.98D-06 2.80D-06 5.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 5888.5
Time prior to 1st pass: 5888.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2645429371 -9.45D+02 9.56D-06 1.03D-06 5922.6
d= 0,ls=0.0,diis 2 -460.2645429969 -5.98D-08 1.91D-06 7.60D-07 5956.7
Total DFT energy = -460.264542996893
One electron energy = -1584.048075239907
Coulomb energy = 703.110075476475
Exchange-Corr. energy = -63.642593543772
Nuclear repulsion energy = 484.316050310312
Numeric. integr. density = 71.999938393464
Total iterative time = 68.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913955D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043964 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912885D+01
MO Center= -3.1D+00, -1.7D+00, 3.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035666 1 O s 43 0.030678 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028207D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452936 3 C s
68 0.060675 3 C s 64 0.034353 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023710D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452905 2 C s
39 0.078192 2 C s 43 0.053056 2 C s
35 0.030134 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020902D+01
MO Center= 2.1D-01, 1.5D-01, 2.7D-02, r^2= 9.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555763 5 C s 118 0.444989 5 C s
262 0.101148 10 C s 263 0.081029 10 C s
126 0.051362 5 C s 130 -0.042094 5 C s
122 0.036226 5 C s 217 -0.036271 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020743D+01
MO Center= 1.1D+00, -7.9D-01, -6.6D-02, r^2= 9.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555363 10 C s 263 0.444801 10 C s
117 -0.101189 5 C s 118 -0.081016 5 C s
267 0.039967 10 C s 271 0.039552 10 C s
217 0.030030 8 C s 188 -0.028494 7 C s
233 0.027555 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020462D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561922 8 C s 205 0.450218 8 C s
213 0.052623 8 C s 233 0.050782 9 C s
217 -0.050315 8 C s 234 0.040786 9 C s
209 0.037483 8 C s 130 -0.036453 5 C s
175 0.032152 7 C s 176 0.025859 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020138D+01
MO Center= 2.5D+00, -4.7D-01, -2.0D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561979 9 C s 234 0.450229 9 C s
242 0.051038 9 C s 204 -0.050382 8 C s
205 -0.040281 8 C s 238 0.037057 9 C s
217 0.034513 8 C s 262 -0.027593 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020056D+01
MO Center= 6.9D-01, 1.5D+00, -2.0D-02, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.539929 6 C s 147 0.432524 6 C s
175 0.164866 7 C s 176 0.132194 7 C s
155 0.041070 6 C s 151 0.038536 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019948D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.539483 7 C s 176 0.432181 7 C s
146 -0.165526 6 C s 147 -0.132474 6 C s
184 0.050219 7 C s 217 0.036261 8 C s
180 0.036055 7 C s 188 -0.033546 7 C s
204 -0.031043 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075115D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.429667 4 O s 97 0.307523 4 O s
64 0.205453 3 C s 6 0.182256 1 O s
89 -0.148293 4 O s 10 0.110721 1 O s
35 0.098750 2 C s 88 -0.096275 4 O s
68 0.094227 3 C s 60 -0.091086 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024073D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.474841 1 O s 10 0.314436 1 O s
93 -0.206337 4 O s 2 -0.160133 1 O s
97 -0.151043 4 O s 35 0.127818 2 C s
1 -0.103814 1 O s 291 0.080738 11 H s
89 0.070576 4 O s 36 -0.067747 2 C px
Vector 13 Occ=2.000000D+00 E=-8.863139D-01
MO Center= 1.4D+00, 4.4D-01, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220858 5 C s 267 0.220400 10 C s
151 0.205536 6 C s 209 0.200474 8 C s
238 0.198298 9 C s 180 0.192098 7 C s
126 0.085048 5 C s 118 -0.083860 5 C s
263 -0.080097 10 C s 147 -0.074898 6 C s
Vector 14 Occ=2.000000D+00 E=-7.937103D-01
MO Center= 8.9D-01, 2.6D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260600 5 C s 209 -0.250957 8 C s
180 -0.185961 7 C s 64 0.164391 3 C s
267 0.135057 10 C s 238 -0.124543 9 C s
35 0.114520 2 C s 93 -0.113006 4 O s
97 -0.106375 4 O s 118 -0.097648 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749080D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278819 6 C s 238 -0.271716 9 C s
267 -0.224563 10 C s 180 0.219009 7 C s
242 -0.103750 9 C s 147 -0.103043 6 C s
234 0.101208 9 C s 155 0.096221 6 C s
263 0.082951 10 C s 176 -0.081532 7 C s
Vector 16 Occ=2.000000D+00 E=-7.287998D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342695 2 C s 64 0.178340 3 C s
6 -0.155825 1 O s 209 0.152102 8 C s
31 -0.119629 2 C s 267 -0.117752 10 C s
130 0.109956 5 C s 10 -0.107030 1 O s
66 -0.101308 3 C py 39 0.095925 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490165D-01
MO Center= 7.5D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226686 8 C s 122 0.184020 5 C s
267 -0.172534 10 C s 35 -0.151903 2 C s
64 0.149876 3 C s 180 -0.138575 7 C s
43 0.115525 2 C s 65 0.103367 3 C px
130 -0.103798 5 C s 151 -0.092796 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304549D-01
MO Center= 1.3D+00, 3.8D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225711 9 C s 151 0.220662 6 C s
180 -0.181850 7 C s 267 -0.179711 10 C s
124 0.133394 5 C py 211 -0.127136 8 C py
120 0.094455 5 C py 35 0.092843 2 C s
207 -0.091136 8 C py 268 0.091011 10 C px
Vector 19 Occ=2.000000D+00 E=-5.787223D-01
MO Center= -5.5D-02, -1.5D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234233 3 C s 217 0.139376 8 C s
93 -0.138208 4 O s 123 -0.125085 5 C px
97 -0.123691 4 O s 122 -0.108009 5 C s
37 0.107093 2 C py 238 0.104222 9 C s
153 0.102478 6 C py 7 -0.101155 1 O px
Vector 20 Occ=2.000000D+00 E=-5.499634D-01
MO Center= -1.8D-01, -1.5D-01, 6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214452 2 C s 37 -0.135214 2 C py
74 0.133793 3 C py 8 -0.121838 1 O py
73 0.112410 3 C px 66 0.109616 3 C py
130 -0.104399 5 C s 65 0.098931 3 C px
269 -0.098344 10 C py 362 0.096431 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144073D-01
MO Center= -3.4D-02, 1.5D-01, 4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142779 4 O px 97 -0.139171 4 O s
64 0.135870 3 C s 210 -0.128118 8 C px
151 -0.120323 6 C s 180 0.114524 7 C s
93 -0.111233 4 O s 66 0.108324 3 C py
8 -0.107701 1 O py 98 0.107740 4 O px
Vector 22 Occ=2.000000D+00 E=-4.853187D-01
MO Center= -1.7D+00, -1.2D+00, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243834 2 C pz 34 0.171696 2 C pz
302 -0.154468 12 H s 312 0.151588 13 H s
67 0.146005 3 C pz 42 0.133118 2 C pz
9 0.130505 1 O pz 96 0.116800 4 O pz
301 -0.107804 12 H s 13 0.107141 1 O pz
Vector 23 Occ=2.000000D+00 E=-4.849736D-01
MO Center= -1.0D-01, 1.5D-01, 6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.223757 2 C s 97 0.165488 4 O s
130 -0.164784 5 C s 95 0.156641 4 O py
65 0.147781 3 C px 93 0.143388 4 O s
74 0.126264 3 C py 91 0.111148 4 O py
99 0.109147 4 O py 72 -0.105759 3 C s
Vector 24 Occ=2.000000D+00 E=-4.754222D-01
MO Center= 2.6D-01, -1.7D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163264 5 C s 7 0.145754 1 O px
72 0.143469 3 C s 268 -0.136230 10 C px
36 -0.127909 2 C px 124 -0.127240 5 C py
182 0.114661 7 C py 43 -0.113203 2 C s
239 0.113417 9 C px 11 0.106302 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651344D-01
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157716 9 C py 153 0.145703 6 C py
122 -0.141298 5 C s 181 -0.110900 7 C px
236 0.111335 9 C py 211 -0.110004 8 C py
94 0.104256 4 O px 209 0.104298 8 C s
149 0.101906 6 C py 182 -0.099077 7 C py
Vector 26 Occ=2.000000D+00 E=-4.488850D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156891 9 C px 152 0.151244 6 C px
322 -0.132721 14 H s 352 0.129677 17 H s
269 -0.128097 10 C py 182 -0.127354 7 C py
153 -0.124049 6 C py 240 -0.110745 9 C py
235 0.109898 9 C px 148 0.105595 6 C px
Vector 27 Occ=2.000000D+00 E=-4.326800D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172641 1 O px 94 -0.165158 4 O px
95 0.144559 4 O py 97 0.144173 4 O s
130 0.137371 5 C s 11 0.133124 1 O px
36 -0.129840 2 C px 66 -0.124072 3 C py
37 0.118693 2 C py 3 0.117505 1 O px
Vector 28 Occ=2.000000D+00 E=-4.106429D-01
MO Center= -3.5D-01, -5.0D-03, 8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.181580 4 O pz 100 0.154473 4 O pz
125 0.153810 5 C pz 67 0.139984 3 C pz
92 0.123792 4 O pz 38 -0.118728 2 C pz
154 0.114479 6 C pz 270 0.111541 10 C pz
9 -0.100259 1 O pz 121 0.097873 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.877882D-01
MO Center= 1.4D+00, 4.0D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.157916 8 C px 152 0.138592 6 C px
181 -0.136056 7 C px 342 0.135676 16 H s
239 -0.133935 9 C px 268 0.133032 10 C px
341 0.117212 16 H s 206 0.110847 8 C px
214 0.100748 8 C px 240 -0.100628 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806227D-01
MO Center= 6.2D-02, 3.9D-01, 4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247685 4 O pz 100 0.211314 4 O pz
92 0.168757 4 O pz 67 0.139079 3 C pz
212 -0.137226 8 C pz 241 -0.133644 9 C pz
183 -0.123337 7 C pz 270 -0.108430 10 C pz
63 0.094472 3 C pz 154 -0.092906 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717900D-01
MO Center= 8.6D-01, 3.7D-01, -4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136256 8 C py 124 0.126616 5 C py
322 -0.124910 14 H s 182 0.119880 7 C py
153 -0.118138 6 C py 240 0.114517 9 C py
8 0.112479 1 O py 43 -0.109816 2 C s
269 -0.110080 10 C py 352 -0.107647 17 H s
Vector 32 Occ=2.000000D+00 E=-3.566758D-01
MO Center= -1.8D+00, -8.6D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268159 1 O py 12 0.214604 1 O py
4 0.187297 1 O py 10 -0.182693 1 O s
6 -0.136341 1 O s 94 0.134038 4 O px
66 0.132263 3 C py 7 0.131402 1 O px
11 0.119867 1 O px 98 0.116918 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925172D-01
MO Center= -1.1D+00, -6.9D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.298233 1 O pz 13 0.275810 1 O pz
5 0.205213 1 O pz 212 0.128317 8 C pz
125 -0.123357 5 C pz 183 0.123370 7 C pz
303 0.112548 12 H s 313 -0.112080 13 H s
96 0.111110 4 O pz 270 -0.108765 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.845246D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265853 4 O py 99 0.258976 4 O py
94 0.250305 4 O px 98 0.243899 4 O px
91 0.186271 4 O py 90 0.173874 4 O px
37 0.160553 2 C py 130 -0.144379 5 C s
123 0.133158 5 C px 217 -0.124517 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810702D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219569 6 C pz 241 -0.218739 9 C pz
245 -0.181779 9 C pz 158 0.178613 6 C pz
183 0.166932 7 C pz 270 -0.165608 10 C pz
150 0.144268 6 C pz 237 -0.143999 9 C pz
187 0.138761 7 C pz 274 -0.137568 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774823D-01
MO Center= -3.1D-01, -3.8D-01, 7.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254209 1 O pz 13 0.237982 1 O pz
125 0.184742 5 C pz 5 0.175117 1 O pz
212 -0.174036 8 C pz 129 0.147655 5 C pz
216 -0.144807 8 C pz 121 0.119502 5 C pz
208 -0.114395 8 C pz 270 0.112324 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.268813D-02
MO Center= 9.6D-02, 2.7D-01, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.304130 5 C pz 71 0.298364 3 C pz
67 0.236024 3 C pz 216 0.235002 8 C pz
100 -0.224299 4 O pz 162 -0.213676 6 C pz
96 -0.202101 4 O pz 220 0.190874 8 C pz
278 -0.186354 10 C pz 212 0.178753 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.664263D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.477206 10 C pz 249 0.452568 9 C pz
191 -0.395379 7 C pz 162 0.359689 6 C pz
274 -0.314859 10 C pz 245 0.311433 9 C pz
158 0.302473 6 C pz 187 -0.303800 7 C pz
154 0.206810 6 C pz 183 -0.206829 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.632125D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.964661 2 C s 131 4.538315 5 C px
217 3.928604 8 C s 130 3.061177 5 C s
159 -2.330576 6 C s 246 -2.159198 9 C s
354 -1.978519 17 H s 72 1.960336 3 C s
74 1.449140 3 C py 247 1.354166 9 C px
Vector 40 Occ=0.000000D+00 E=-6.897224D-04
MO Center= 1.7D+00, 1.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.121982 2 C s 188 -2.360049 7 C s
344 2.295786 16 H s 334 1.939451 15 H s
218 -1.894983 8 C px 364 -1.728597 18 H s
277 -1.648487 10 C py 159 -1.426621 6 C s
131 1.252137 5 C px 247 1.230200 9 C px
Vector 41 Occ=0.000000D+00 E= 5.770400D-03
MO Center= 8.7D-01, 6.3D-01, -4.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.217493 9 C s 217 3.064553 8 C s
334 -2.465448 15 H s 354 2.345598 17 H s
324 -2.268948 14 H s 130 2.198275 5 C s
275 -2.102160 10 C s 190 1.997491 7 C py
160 -1.850515 6 C px 219 -1.828699 8 C py
Vector 42 Occ=0.000000D+00 E= 1.148881D-02
MO Center= 4.7D-01, 8.8D-02, -2.1D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.021010 13 H s 304 1.010942 12 H s
220 -0.756983 8 C pz 191 0.562809 7 C pz
46 0.488312 2 C pz 249 0.455923 9 C pz
71 0.401297 3 C pz 216 -0.312009 8 C pz
129 -0.282131 5 C pz 133 -0.267039 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.070693D-02
MO Center= -9.8D-02, -6.4D-02, 4.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.959697 18 H s 130 -3.495240 5 C s
277 3.218301 10 C py 334 3.026533 15 H s
344 -3.027235 16 H s 72 -2.876886 3 C s
246 2.791451 9 C s 218 2.417272 8 C px
131 -2.400864 5 C px 190 -2.249997 7 C py
Vector 44 Occ=0.000000D+00 E= 2.544392D-02
MO Center= -8.2D-02, -1.5D+00, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.580334 12 H s 314 -3.590544 13 H s
46 2.367721 2 C pz 75 -1.494193 3 C pz
133 1.021862 5 C pz 249 -0.593401 9 C pz
191 -0.342321 7 C pz 17 -0.246104 1 O pz
44 0.241553 2 C px 104 0.239219 4 O pz
Vector 45 Occ=0.000000D+00 E= 2.721698D-02
MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.117895 5 C s 354 -4.755510 17 H s
324 -4.226549 14 H s 344 4.121697 16 H s
248 -4.096137 9 C py 218 -3.924579 8 C px
161 3.798068 6 C py 217 3.613332 8 C s
246 -3.364307 9 C s 43 -3.222834 2 C s
Vector 46 Occ=0.000000D+00 E= 3.958523D-02
MO Center= -1.9D-01, -1.4D-01, 6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.020747 9 C s 130 -8.997305 5 C s
72 -8.249630 3 C s 131 -8.111659 5 C px
161 -5.853756 6 C py 159 4.263765 6 C s
43 -4.054556 2 C s 188 3.936533 7 C s
275 3.897897 10 C s 73 -3.372594 3 C px
Vector 47 Occ=0.000000D+00 E= 5.193610D-02
MO Center= 9.9D-01, 1.4D+00, -4.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.057554 8 C s 130 11.940780 5 C s
188 -8.327509 7 C s 190 6.877362 7 C py
159 -6.276437 6 C s 334 -6.284861 15 H s
43 -5.198527 2 C s 218 -4.983104 8 C px
275 -4.997459 10 C s 324 4.968450 14 H s
Vector 48 Occ=0.000000D+00 E= 5.920232D-02
MO Center= 1.5D+00, 5.3D-01, -9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.572887 13 H s 304 -1.503064 12 H s
133 1.403514 5 C pz 75 -1.143669 3 C pz
220 -0.864287 8 C pz 162 -0.633398 6 C pz
278 -0.626326 10 C pz 249 0.263745 9 C pz
191 -0.244372 7 C pz 187 0.220241 7 C pz
Vector 49 Occ=0.000000D+00 E= 6.192699D-02
MO Center= -3.7D-03, -1.3D+00, 3.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.061990 2 C s 364 7.132281 18 H s
130 -5.774320 5 C s 354 -5.182458 17 H s
188 5.058070 7 C s 277 4.682971 10 C py
248 -4.213181 9 C py 72 -3.640161 3 C s
275 -3.392445 10 C s 74 2.659249 3 C py
Vector 50 Occ=0.000000D+00 E= 7.391223D-02
MO Center= -2.4D-01, -1.0D+00, 6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.392680 2 C s 131 16.853930 5 C px
246 -9.682590 9 C s 159 -8.813249 6 C s
74 8.362001 3 C py 45 6.350420 2 C py
73 6.188581 3 C px 188 -5.787147 7 C s
72 5.463040 3 C s 130 5.132844 5 C s
Vector 51 Occ=0.000000D+00 E= 7.746572D-02
MO Center= 1.0D+00, 3.8D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.382300 9 C pz 162 -1.358174 6 C pz
133 1.303881 5 C pz 75 -1.036078 3 C pz
314 0.737181 13 H s 304 -0.719029 12 H s
278 -0.678230 10 C pz 46 -0.468646 2 C pz
131 0.303822 5 C px 303 -0.232659 12 H s
Vector 52 Occ=0.000000D+00 E= 9.623663D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.994048 2 C s 131 15.562098 5 C px
217 13.858479 8 C s 130 11.777352 5 C s
159 -10.805245 6 C s 246 -8.964470 9 C s
73 7.515579 3 C px 72 7.363347 3 C s
188 -7.275369 7 C s 277 -5.965086 10 C py
Vector 53 Occ=0.000000D+00 E= 9.923873D-02
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.036955 8 C s 130 8.736965 5 C s
248 -7.961849 9 C py 275 -7.064950 10 C s
276 -4.653364 10 C px 73 -4.495777 3 C px
131 4.509618 5 C px 246 -4.472616 9 C s
160 -4.247663 6 C px 354 -4.152579 17 H s
Vector 54 Occ=0.000000D+00 E= 9.981804D-02
MO Center= 6.6D-01, -3.0D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.191639 5 C pz 304 -2.086648 12 H s
278 -1.943355 10 C pz 191 1.919069 7 C pz
314 1.873894 13 H s 162 -1.718855 6 C pz
75 -1.694452 3 C pz 217 0.549818 8 C s
73 -0.486224 3 C px 276 -0.421006 10 C px
Vector 55 Occ=0.000000D+00 E= 1.035793D-01
MO Center= 9.0D-01, 7.0D-02, -4.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.837581 8 C s 159 -14.801493 6 C s
275 -12.588173 10 C s 130 9.383400 5 C s
218 -9.102542 8 C px 188 -8.831662 7 C s
131 8.010462 5 C px 344 7.413473 16 H s
43 6.656171 2 C s 246 -6.203541 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082197D-01
MO Center= 2.5D+00, 1.2D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.043588 3 C s 188 -6.807677 7 C s
218 -6.587781 8 C px 334 6.346108 15 H s
277 -6.022261 10 C py 130 5.958180 5 C s
43 5.781277 2 C s 344 5.769305 16 H s
190 -5.380101 7 C py 246 -4.864621 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141206D-01
MO Center= 2.6D-02, -1.5D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.527028 2 C pz 314 -2.379870 13 H s
304 2.343712 12 H s 220 1.757681 8 C pz
191 -1.429054 7 C pz 130 1.174544 5 C s
278 -1.104510 10 C pz 217 1.011352 8 C s
313 -0.785626 13 H s 303 0.761466 12 H s
Vector 58 Occ=0.000000D+00 E= 1.145195D-01
MO Center= 2.8D+00, 4.6D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.560721 5 C s 190 9.312661 7 C py
72 8.858382 3 C s 188 -8.624224 7 C s
354 8.458262 17 H s 132 7.743907 5 C py
334 -7.504723 15 H s 246 -7.277624 9 C s
277 -7.015375 10 C py 217 6.873050 8 C s
Vector 59 Occ=0.000000D+00 E= 1.187650D-01
MO Center= 1.1D+00, -1.2D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.364031 7 C s 246 -14.523753 9 C s
219 -11.690261 8 C py 364 9.879891 18 H s
277 8.583106 10 C py 275 -7.255032 10 C s
248 -6.933979 9 C py 324 -6.769077 14 H s
159 5.801961 6 C s 161 5.014251 6 C py
Vector 60 Occ=0.000000D+00 E= 1.263940D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.811076 9 C pz 220 3.634343 8 C pz
278 2.759556 10 C pz 191 -2.407748 7 C pz
162 1.423444 6 C pz 133 -1.356682 5 C pz
75 -0.520154 3 C pz 129 -0.499044 5 C pz
158 0.444291 6 C pz 247 -0.380725 9 C px
Vector 61 Occ=0.000000D+00 E= 1.282725D-01
MO Center= 9.8D-01, 3.7D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.678177 8 C s 188 -13.059800 7 C s
130 11.094875 5 C s 218 -9.195113 8 C px
159 -8.891845 6 C s 190 7.516303 7 C py
43 -7.168266 2 C s 246 6.559767 9 C s
73 -5.531801 3 C px 276 -5.302779 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302775D-01
MO Center= 4.8D-01, -1.1D+00, -9.3D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.399208 5 C s 217 20.303507 8 C s
43 -18.289300 2 C s 246 -14.639001 9 C s
248 -11.458684 9 C py 275 -10.827499 10 C s
218 -10.253272 8 C px 72 9.643431 3 C s
219 -7.961940 8 C py 131 7.724559 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391981D-01
MO Center= 6.7D-02, -5.7D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -5.323994 13 H s 304 5.270134 12 H s
133 4.713219 5 C pz 46 4.505471 2 C pz
75 -3.016479 3 C pz 162 -2.617908 6 C pz
191 1.171720 7 C pz 217 -1.025246 8 C s
249 -0.881824 9 C pz 275 0.483683 10 C s
Vector 64 Occ=0.000000D+00 E= 1.407498D-01
MO Center= 6.6D-02, 6.9D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.720580 8 C s 275 -14.108556 10 C s
159 -12.855118 6 C s 190 10.262102 7 C py
161 -9.302825 6 C py 72 -8.381809 3 C s
189 -8.393926 7 C px 276 -7.927535 10 C px
73 -6.811511 3 C px 324 5.920639 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486903D-01
MO Center= 3.4D-01, 1.4D+00, 1.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.654429 2 C s 246 -21.768069 9 C s
74 16.466762 3 C py 131 15.564071 5 C px
73 14.650241 3 C px 188 13.781760 7 C s
161 13.607364 6 C py 190 -12.506856 7 C py
217 -12.323350 8 C s 324 -9.936119 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569461D-01
MO Center= 1.9D-01, -1.6D-02, 2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.132492 5 C pz 278 -4.441625 10 C pz
75 -3.268409 3 C pz 314 2.731624 13 H s
304 -2.682077 12 H s 191 -1.742243 7 C pz
249 1.426068 9 C pz 131 1.158537 5 C px
43 0.678343 2 C s 246 -0.629353 9 C s
Vector 67 Occ=0.000000D+00 E= 1.590898D-01
MO Center= -3.9D-01, -4.7D-01, 8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.498087 2 C pz 304 5.685104 12 H s
314 -5.680962 13 H s 75 -3.879522 3 C pz
162 2.810639 6 C pz 249 1.375805 9 C pz
191 -1.283744 7 C pz 220 -0.709009 8 C pz
44 0.602206 2 C px 73 -0.491047 3 C px
Vector 68 Occ=0.000000D+00 E= 1.624690D-01
MO Center= -6.8D-01, -1.1D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.032806 2 C s 246 -14.939967 9 C s
131 13.227239 5 C px 73 8.894942 3 C px
74 7.714175 3 C py 276 6.608334 10 C px
248 -6.184035 9 C py 354 -6.040254 17 H s
44 5.702214 2 C px 189 5.427664 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659429D-01
MO Center= 1.1D+00, 8.8D-01, -6.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.696198 7 C s 246 -15.736020 9 C s
217 -13.278494 8 C s 43 12.936881 2 C s
219 -12.639678 8 C py 189 9.744172 7 C px
73 7.250508 3 C px 130 -7.000640 5 C s
74 6.093261 3 C py 334 -5.663538 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706538D-01
MO Center= 4.8D-01, -4.7D-02, 5.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.733522 5 C pz 162 -4.093994 6 C pz
191 4.015551 7 C pz 220 -3.943296 8 C pz
278 -3.308818 10 C pz 249 3.266630 9 C pz
303 1.564295 12 H s 313 -1.569370 13 H s
75 -1.338205 3 C pz 314 1.060162 13 H s
Vector 71 Occ=0.000000D+00 E= 1.737176D-01
MO Center= 5.0D-01, 2.3D-01, -1.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.290604 9 C s 217 -22.090167 8 C s
43 -20.305533 2 C s 188 -15.897263 7 C s
275 15.903521 10 C s 74 -13.149242 3 C py
247 11.752596 9 C px 219 10.614250 8 C py
159 10.044916 6 C s 248 8.889574 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784558D-01
MO Center= 3.2D-01, -1.4D+00, 8.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.764387 8 C s 275 -18.036441 10 C s
159 -13.740138 6 C s 364 13.514738 18 H s
248 -12.180077 9 C py 218 -10.018711 8 C px
276 -9.459562 10 C px 277 9.057861 10 C py
130 8.987419 5 C s 354 -7.523127 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868974D-01
MO Center= -4.1D-01, 2.1D-01, 8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.685054 7 C s 130 42.805404 5 C s
72 32.268195 3 C s 43 -17.580713 2 C s
132 16.203723 5 C py 276 15.392540 10 C px
248 13.327288 9 C py 277 -11.302766 10 C py
131 10.607588 5 C px 160 10.642408 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002308D-01
MO Center= 2.4D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.541474 9 C s 188 -28.305932 7 C s
219 27.674437 8 C py 275 25.972410 10 C s
217 -22.456082 8 C s 248 19.943909 9 C py
189 -13.524613 7 C px 247 11.958363 9 C px
130 -11.448952 5 C s 72 -7.394793 3 C s
Vector 75 Occ=0.000000D+00 E= 2.089404D-01
MO Center= 6.8D-01, -9.7D-02, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.408593 5 C s 246 -59.913480 9 C s
72 44.233426 3 C s 131 27.084078 5 C px
43 -25.444488 2 C s 217 25.167943 8 C s
189 22.789691 7 C px 161 22.479124 6 C py
219 -22.280759 8 C py 275 -18.903730 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151368D-01
MO Center= 1.3D+00, 1.2D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.782939 8 C s 159 -23.447388 6 C s
275 -16.443316 10 C s 189 -13.779372 7 C px
72 -12.719925 3 C s 188 -11.552184 7 C s
43 10.560940 2 C s 218 -8.198064 8 C px
246 7.898382 9 C s 190 6.495152 7 C py
Vector 77 Occ=0.000000D+00 E= 2.205663D-01
MO Center= 1.0D-02, -8.3D-01, -4.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.249174 8 C s 278 -5.882077 10 C pz
249 4.977533 9 C pz 131 4.749590 5 C px
159 -4.762007 6 C s 162 -4.285227 6 C pz
191 4.146895 7 C pz 43 4.058394 2 C s
133 3.882667 5 C pz 220 -3.884937 8 C pz
Vector 78 Occ=0.000000D+00 E= 2.208187D-01
MO Center= -9.7D-02, -2.6D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.179210 8 C s 159 -44.467165 6 C s
131 37.001957 5 C px 188 -35.179437 7 C s
43 31.408486 2 C s 130 30.810606 5 C s
275 -29.151200 10 C s 190 15.567527 7 C py
218 -14.464019 8 C px 132 13.904852 5 C py
Vector 79 Occ=0.000000D+00 E= 2.255275D-01
MO Center= -1.7D-01, -2.4D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.717478 2 C s 131 36.181672 5 C px
74 29.274916 3 C py 188 -28.084280 7 C s
159 -27.559579 6 C s 73 22.408130 3 C px
247 17.804469 9 C px 219 16.607056 8 C py
72 14.323759 3 C s 276 13.223719 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350693D-01
MO Center= 5.0D-02, 1.2D-01, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.049749 5 C s 246 -19.963133 9 C s
72 19.292600 3 C s 43 -17.834980 2 C s
189 13.889106 7 C px 217 -12.694387 8 C s
74 -12.069937 3 C py 131 9.698412 5 C px
219 -9.164008 8 C py 159 8.537872 6 C s
Vector 81 Occ=0.000000D+00 E= 2.622863D-01
MO Center= 8.0D-01, 6.1D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.919682 8 C s 275 -21.831962 10 C s
219 -14.233695 8 C py 190 13.281236 7 C py
188 13.114708 7 C s 247 -12.954952 9 C px
248 -12.481779 9 C py 246 -12.377410 9 C s
160 -10.408964 6 C px 72 -8.671284 3 C s
Vector 82 Occ=0.000000D+00 E= 2.656577D-01
MO Center= 1.2D+00, 1.9D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.738368 7 C s 246 -28.367109 9 C s
219 -23.953273 8 C py 159 18.033600 6 C s
277 15.632530 10 C py 218 14.508364 8 C px
248 -14.404959 9 C py 247 -14.264407 9 C px
189 13.832460 7 C px 130 -13.398811 5 C s
Vector 83 Occ=0.000000D+00 E= 2.712628D-01
MO Center= 9.2D-02, 2.6D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.182734 7 C s 246 -34.739758 9 C s
43 23.299845 2 C s 219 -22.771522 8 C py
217 -19.054330 8 C s 189 16.224033 7 C px
130 -15.587316 5 C s 159 11.400792 6 C s
74 8.835802 3 C py 132 -8.768332 5 C py
Vector 84 Occ=0.000000D+00 E= 2.763043D-01
MO Center= -4.8D-01, -6.6D-01, 9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.031481 8 C s 72 -32.724653 3 C s
276 -24.930209 10 C px 73 -23.020933 3 C px
188 23.067452 7 C s 248 -22.804308 9 C py
246 21.731042 9 C s 161 -21.389943 6 C py
275 -19.478933 10 C s 131 -18.039716 5 C px
Vector 85 Occ=0.000000D+00 E= 2.827365D-01
MO Center= -2.0D+00, 1.2D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.326394 5 C pz 46 -4.160255 2 C pz
304 -3.990354 12 H s 314 3.921249 13 H s
162 -3.333703 6 C pz 278 -2.654571 10 C pz
75 -2.302600 3 C pz 104 2.064294 4 O pz
191 1.957507 7 C pz 303 -1.584657 12 H s
Vector 86 Occ=0.000000D+00 E= 2.843758D-01
MO Center= 9.3D-01, 2.7D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.779596 5 C s 43 -23.951967 2 C s
246 -22.920795 9 C s 72 20.141954 3 C s
217 18.690757 8 C s 161 14.799669 6 C py
218 -13.033619 8 C px 188 -11.826275 7 C s
275 -11.106306 10 C s 219 -10.606871 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891661D-01
MO Center= 1.1D+00, -2.5D-02, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.184784 2 C s 188 -15.588453 7 C s
247 15.218243 9 C px 159 -14.375288 6 C s
73 13.489683 3 C px 276 11.295999 10 C px
72 10.206409 3 C s 160 10.185017 6 C px
218 -9.163305 8 C px 354 -9.078722 17 H s
Vector 88 Occ=0.000000D+00 E= 3.022768D-01
MO Center= -1.4D+00, -7.5D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.087040 2 C s 217 -43.271480 8 C s
73 25.213727 3 C px 276 24.280170 10 C px
74 22.033446 3 C py 246 -19.396122 9 C s
72 19.282830 3 C s 131 18.554001 5 C px
160 13.531053 6 C px 275 13.366303 10 C s
Vector 89 Occ=0.000000D+00 E= 3.128005D-01
MO Center= -1.2D+00, -8.3D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 32.110311 9 C s 43 -25.783198 2 C s
72 -19.051515 3 C s 131 -17.871583 5 C px
276 -12.699939 10 C px 161 -10.453656 6 C py
130 -9.763544 5 C s 73 -9.665950 3 C px
74 -9.459592 3 C py 219 9.037406 8 C py
Vector 90 Occ=0.000000D+00 E= 3.143817D-01
MO Center= -2.6D+00, -8.9D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.561930 2 C pz 75 -5.646441 3 C pz
314 -5.563321 13 H s 304 5.476269 12 H s
17 -2.737409 1 O pz 104 2.085278 4 O pz
313 -1.692625 13 H s 303 1.517648 12 H s
42 1.436846 2 C pz 133 1.126845 5 C pz
Vector 91 Occ=0.000000D+00 E= 3.188109D-01
MO Center= 5.5D-01, 6.5D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.195466 5 C s 43 23.656248 2 C s
188 22.833072 7 C s 74 20.574397 3 C py
190 -14.537738 7 C py 132 -14.286221 5 C py
72 -11.931931 3 C s 248 -11.192952 9 C py
218 10.775330 8 C px 73 8.727174 3 C px
Vector 92 Occ=0.000000D+00 E= 3.243288D-01
MO Center= -7.5D-01, -2.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.979830 5 C s 131 16.838112 5 C px
72 15.907758 3 C s 188 -15.793274 7 C s
246 -15.306862 9 C s 74 12.002954 3 C py
159 -9.315369 6 C s 161 8.390871 6 C py
276 7.804375 10 C px 160 7.543164 6 C px
Vector 93 Occ=0.000000D+00 E= 3.328541D-01
MO Center= 1.2D+00, 7.2D-01, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.019838 7 C s 248 -23.290215 9 C py
246 -21.774375 9 C s 275 -14.530509 10 C s
190 -14.060664 7 C py 219 -13.506540 8 C py
277 13.094194 10 C py 217 12.038927 8 C s
161 11.557219 6 C py 160 -11.003855 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388845D-01
MO Center= 8.7D-01, 7.9D-01, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.667374 8 C s 159 -24.323083 6 C s
218 -21.066136 8 C px 275 -20.602175 10 C s
72 -18.430033 3 C s 276 -17.533104 10 C px
43 12.638789 2 C s 160 -12.385506 6 C px
190 11.727429 7 C py 189 -10.302172 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524326D-01
MO Center= -9.3D-02, 1.5D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.664703 2 C s 74 26.095922 3 C py
217 -24.725385 8 C s 130 -22.941270 5 C s
73 20.931073 3 C px 132 -14.416142 5 C py
161 14.431044 6 C py 276 13.855433 10 C px
190 -13.364062 7 C py 188 12.813637 7 C s
Vector 96 Occ=0.000000D+00 E= 3.689866D-01
MO Center= -1.3D+00, -7.2D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.440310 8 C s 72 -25.222460 3 C s
276 -19.249345 10 C px 43 -17.305297 2 C s
74 -17.278408 3 C py 160 -16.624868 6 C px
73 -16.385384 3 C px 275 -14.859404 10 C s
188 13.133912 7 C s 246 12.567264 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760730D-01
MO Center= 4.4D-02, -9.1D-02, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.516863 8 C s 159 -10.284090 6 C s
190 7.733984 7 C py 275 -7.386286 10 C s
276 -7.014763 10 C px 188 -6.774291 7 C s
130 6.484713 5 C s 131 6.423230 5 C px
248 -5.929944 9 C py 68 5.619674 3 C s
Vector 98 Occ=0.000000D+00 E= 4.032393D-01
MO Center= -2.6D-01, -1.6D-02, 6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.554981 5 C s 246 -29.660852 9 C s
72 21.881676 3 C s 131 20.575783 5 C px
217 15.897886 8 C s 188 -13.274141 7 C s
159 -12.675209 6 C s 14 11.044168 1 O s
161 10.423383 6 C py 275 -10.119538 10 C s
Vector 99 Occ=0.000000D+00 E= 4.108062D-01
MO Center= -7.3D-02, -4.5D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.068096 2 C s 131 23.191509 5 C px
74 14.230698 3 C py 217 14.193426 8 C s
159 -13.768367 6 C s 246 -12.510238 9 C s
14 -10.509270 1 O s 364 9.529897 18 H s
271 -8.818232 10 C s 275 -8.759805 10 C s
Vector 100 Occ=0.000000D+00 E= 4.144983D-01
MO Center= -1.4D+00, -1.4D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.586881 2 C s 130 -33.313526 5 C s
72 -24.183778 3 C s 188 17.050259 7 C s
246 12.724482 9 C s 161 -12.238521 6 C py
74 11.849234 3 C py 73 10.677391 3 C px
189 -8.842176 7 C px 160 -8.242235 6 C px
Vector 101 Occ=0.000000D+00 E= 4.357300D-01
MO Center= 1.5D+00, 5.0D-01, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.438292 7 C s 72 9.942072 3 C s
217 -9.874800 8 C s 130 7.313870 5 C s
275 6.988608 10 C s 276 6.741174 10 C px
242 -5.965465 9 C s 160 5.833757 6 C px
155 4.700010 6 C s 248 4.670642 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370923D-01
MO Center= 1.9D+00, 5.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.500396 2 C s 217 -13.840407 8 C s
276 11.108421 10 C px 74 9.101307 3 C py
131 8.114318 5 C px 73 7.628965 3 C px
246 -7.636712 9 C s 72 6.505896 3 C s
218 6.038951 8 C px 160 5.666258 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401012D-01
MO Center= 1.1D+00, 3.6D-01, -7.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.057161 5 C pz 217 -1.249611 8 C s
75 -1.204719 3 C pz 278 -1.208281 10 C pz
162 -0.924268 6 C pz 276 0.722889 10 C px
72 0.681627 3 C s 42 -0.673101 2 C pz
71 0.570413 3 C pz 43 0.546602 2 C s
Vector 104 Occ=0.000000D+00 E= 4.572644D-01
MO Center= 3.2D-01, 1.5D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.771554 8 C s 131 11.147067 5 C px
246 -9.543034 9 C s 101 7.258344 4 O s
275 -6.551329 10 C s 132 6.362256 5 C py
130 6.206548 5 C s 74 -6.051067 3 C py
14 -5.456234 1 O s 155 -5.461389 6 C s
Vector 105 Occ=0.000000D+00 E= 4.671911D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.539673 2 C pz 304 3.882437 12 H s
314 -3.845486 13 H s 313 -2.657862 13 H s
303 2.617464 12 H s 75 -1.779589 3 C pz
278 1.286407 10 C pz 17 -1.158893 1 O pz
249 -0.870406 9 C pz 302 -0.833070 12 H s
Vector 106 Occ=0.000000D+00 E= 4.731724D-01
MO Center= 8.3D-02, 3.7D-02, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.170941 5 C s 43 14.866240 2 C s
246 13.683424 9 C s 72 -11.951032 3 C s
189 -7.745365 7 C px 161 -6.986590 6 C py
219 6.945703 8 C py 184 -5.659813 7 C s
68 5.522670 3 C s 74 5.074526 3 C py
Vector 107 Occ=0.000000D+00 E= 4.847543D-01
MO Center= 6.0D-01, 4.8D-01, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.164048 5 C s 43 -24.711512 2 C s
72 21.116215 3 C s 188 -16.561675 7 C s
246 -10.115566 9 C s 160 9.585350 6 C px
189 9.308991 7 C px 74 -8.028261 3 C py
277 -7.742008 10 C py 161 6.602079 6 C py
Vector 108 Occ=0.000000D+00 E= 4.933886D-01
MO Center= 9.5D-02, 4.2D-02, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.815116 8 C s 43 -16.954957 2 C s
275 -15.844483 10 C s 131 -11.550150 5 C px
74 -11.049965 3 C py 68 -10.685816 3 C s
248 -10.624945 9 C py 276 -10.381982 10 C px
72 -8.235659 3 C s 271 7.732393 10 C s
Vector 109 Occ=0.000000D+00 E= 5.009791D-01
MO Center= -2.5D-01, -8.6D-01, 8.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.378364 10 C pz 188 0.882075 7 C s
274 -0.842581 10 C pz 217 0.780001 8 C s
75 0.734258 3 C pz 314 -0.722015 13 H s
303 -0.706126 12 H s 46 -0.614042 2 C pz
86 0.601708 3 C dyz 271 -0.561176 10 C s
Vector 110 Occ=0.000000D+00 E= 5.025612D-01
MO Center= 1.2D+00, -2.6D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.211873 10 C s 242 9.504816 9 C s
246 -8.431751 9 C s 188 4.885450 7 C s
218 4.799875 8 C px 132 -4.724101 5 C py
74 4.573759 3 C py 213 -4.337143 8 C s
190 -4.152530 7 C py 101 -3.926905 4 O s
Vector 111 Occ=0.000000D+00 E= 5.146914D-01
MO Center= 8.4D-01, 6.1D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.838076 7 C s 43 17.489585 2 C s
130 -14.297051 5 C s 74 9.535512 3 C py
184 -7.475919 7 C s 132 -7.230138 5 C py
213 7.181409 8 C s 248 -7.114563 9 C py
246 -6.716167 9 C s 219 -6.013269 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156674D-01
MO Center= 2.3D+00, 4.4D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.656869 7 C s 43 2.992182 2 C s
130 -2.484601 5 C s 74 1.569979 3 C py
46 1.381823 2 C pz 314 -1.346700 13 H s
184 -1.239959 7 C s 248 -1.199294 9 C py
213 1.184642 8 C s 304 1.174787 12 H s
Vector 113 Occ=0.000000D+00 E= 5.194830D-01
MO Center= -7.3D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.973677 8 C s 188 -12.846043 7 C s
39 11.768444 2 C s 130 11.051705 5 C s
131 8.924469 5 C px 132 8.565550 5 C py
73 -6.615206 3 C px 74 -6.641714 3 C py
246 5.924919 9 C s 160 -5.533751 6 C px
Vector 114 Occ=0.000000D+00 E= 5.256841D-01
MO Center= 1.1D+00, 5.1D-01, -7.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.458788 5 C pz 217 1.153972 8 C s
191 0.944273 7 C pz 187 -0.873672 7 C pz
43 -0.857506 2 C s 74 -0.857276 3 C py
303 -0.806272 12 H s 73 -0.703626 3 C px
42 -0.692874 2 C pz 245 0.664082 9 C pz
Vector 115 Occ=0.000000D+00 E= 5.597823D-01
MO Center= -2.0D-01, -6.4D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -3.032593 13 H s 42 2.950303 2 C pz
46 2.939270 2 C pz 75 -2.850060 3 C pz
303 2.733134 12 H s 304 1.195280 12 H s
278 1.147849 10 C pz 314 -1.037849 13 H s
162 0.978487 6 C pz 249 -0.916906 9 C pz
Vector 116 Occ=0.000000D+00 E= 5.612818D-01
MO Center= -3.7D-01, -5.8D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.703057 2 C s 188 9.114454 7 C s
130 -7.161905 5 C s 217 6.363112 8 C s
72 -6.290063 3 C s 39 6.107324 2 C s
160 -5.926573 6 C px 68 5.463817 3 C s
155 -4.878024 6 C s 184 4.590976 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713240D-01
MO Center= 2.7D-01, 9.4D-02, 1.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.597914 5 C pz 304 2.034881 12 H s
46 2.001577 2 C pz 314 -1.960140 13 H s
75 -1.830291 3 C pz 42 -1.561023 2 C pz
278 -1.366479 10 C pz 249 1.329700 9 C pz
158 -0.992695 6 C pz 245 -0.908274 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.848200D-01
MO Center= -7.2D-01, -1.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.815593 9 C s 72 21.049394 3 C s
217 -20.033539 8 C s 43 -17.713963 2 C s
130 17.203043 5 C s 159 14.104198 6 C s
189 14.070920 7 C px 161 11.999795 6 C py
219 -10.317962 8 C py 190 -8.955579 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918757D-01
MO Center= 1.1D+00, 3.7D-01, -6.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.262724 2 C pz 133 1.784783 5 C pz
220 1.657920 8 C pz 216 -1.533565 8 C pz
313 -1.206738 13 H s 303 1.149746 12 H s
71 -1.089389 3 C pz 191 -1.076629 7 C pz
249 -1.039394 9 C pz 187 1.005481 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068350D-01
MO Center= 1.4D+00, 1.5D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.729481 8 C s 43 -18.058124 2 C s
213 -14.014894 8 C s 242 12.056648 9 C s
276 -11.265824 10 C px 275 -10.635756 10 C s
184 9.049559 7 C s 248 -8.706776 9 C py
271 -8.136582 10 C s 72 -7.988322 3 C s
Vector 121 Occ=0.000000D+00 E= 6.091048D-01
MO Center= 7.6D-01, 1.3D-02, -7.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.060939 8 C s 213 -2.101109 8 C s
275 -1.884846 10 C s 42 1.822109 2 C pz
43 -1.778945 2 C s 242 1.751240 9 C s
162 1.541724 6 C pz 130 1.355233 5 C s
303 1.344114 12 H s 248 -1.257283 9 C py
Vector 122 Occ=0.000000D+00 E= 6.166043D-01
MO Center= -1.3D+00, -1.1D+00, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.096257 9 C s 72 -19.390891 3 C s
130 -19.028186 5 C s 131 -17.314122 5 C px
43 -13.432256 2 C s 73 -13.071018 3 C px
159 12.074502 6 C s 161 -11.037962 6 C py
74 -10.634816 3 C py 276 -10.161205 10 C px
Vector 123 Occ=0.000000D+00 E= 6.205455D-01
MO Center= 1.1D+00, 2.2D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.598072 8 C s 131 15.881431 5 C px
159 -15.869616 6 C s 130 15.761718 5 C s
275 -14.292985 10 C s 68 12.192873 3 C s
188 -12.154608 7 C s 248 -11.240477 9 C py
242 9.846588 9 C s 276 -8.173607 10 C px
Vector 124 Occ=0.000000D+00 E= 6.278573D-01
MO Center= 5.6D-01, -4.2D-01, -2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.694508 2 C s 39 13.701127 2 C s
74 12.044226 3 C py 73 11.690333 3 C px
217 -11.629052 8 C s 184 -9.520373 7 C s
130 -9.135485 5 C s 277 -8.466755 10 C py
247 7.743166 9 C px 242 7.274340 9 C s
Vector 125 Occ=0.000000D+00 E= 6.287288D-01
MO Center= 7.7D-02, -2.7D-01, 5.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.044122 2 C s 39 1.992982 2 C s
73 1.940904 3 C px 74 1.927253 3 C py
159 -1.923989 6 C s 42 1.899032 2 C pz
313 -1.348449 13 H s 277 -1.283613 10 C py
71 -1.230828 3 C pz 213 -1.209156 8 C s
Vector 126 Occ=0.000000D+00 E= 6.326925D-01
MO Center= 1.3D+00, 2.9D-01, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.781639 2 C s 159 -24.388759 6 C s
217 24.258732 8 C s 131 16.094641 5 C px
188 -15.917712 7 C s 213 -15.379644 8 C s
275 -11.803843 10 C s 39 11.498522 2 C s
74 11.539375 3 C py 246 -11.178365 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396584D-01
MO Center= 1.0D+00, 3.9D-01, -4.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.419397 5 C pz 278 -2.960526 10 C pz
162 -2.830316 6 C pz 249 2.591521 9 C pz
220 -2.455640 8 C pz 191 2.377508 7 C pz
188 1.818794 7 C s 129 -1.610840 5 C pz
158 1.502151 6 C pz 216 1.372680 8 C pz
Vector 128 Occ=0.000000D+00 E= 6.423539D-01
MO Center= 1.3D+00, 2.8D-01, -9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.753394 7 C s 219 -16.307700 8 C py
247 -14.649538 9 C px 130 -13.269023 5 C s
246 -11.221595 9 C s 72 -10.858649 3 C s
159 10.475352 6 C s 155 9.111758 6 C s
275 -8.994424 10 C s 277 8.255740 10 C py
Vector 129 Occ=0.000000D+00 E= 6.599610D-01
MO Center= 1.4D-01, -2.3D-01, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.591251 2 C s 131 18.508536 5 C px
159 -11.189896 6 C s 74 9.201686 3 C py
68 -9.049429 3 C s 73 8.412991 3 C px
246 -7.497737 9 C s 213 7.396180 8 C s
39 6.796465 2 C s 184 6.825838 7 C s
Vector 130 Occ=0.000000D+00 E= 6.636989D-01
MO Center= 1.1D+00, 3.4D-01, -8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.528586 5 C s 43 1.445934 2 C s
129 -1.162211 5 C pz 188 1.117044 7 C s
217 -1.101437 8 C s 46 -1.024275 2 C pz
133 0.934766 5 C pz 71 0.880495 3 C pz
304 -0.724540 12 H s 303 -0.672215 12 H s
Vector 131 Occ=0.000000D+00 E= 6.714395D-01
MO Center= 9.7D-01, 3.8D-01, -2.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.923830 8 C s 130 16.076735 5 C s
188 -8.819079 7 C s 275 -8.325179 10 C s
218 -7.791580 8 C px 131 7.393329 5 C px
159 -7.261286 6 C s 246 -6.868108 9 C s
43 -6.298753 2 C s 72 5.429416 3 C s
Vector 132 Occ=0.000000D+00 E= 6.715910D-01
MO Center= 1.5D+00, 1.1D+00, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 52.848260 8 C s 130 46.374581 5 C s
188 -26.443400 7 C s 218 -22.320830 8 C px
275 -22.427907 10 C s 43 -21.531528 2 C s
131 19.482449 5 C px 159 -19.490076 6 C s
246 -17.398135 9 C s 72 15.514723 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754099D-01
MO Center= 9.5D-01, 1.4D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.856234 8 C s 246 -12.807836 9 C s
248 -11.565048 9 C py 242 11.353984 9 C s
275 -10.878620 10 C s 184 -9.395233 7 C s
131 8.495535 5 C px 130 6.845518 5 C s
219 -6.751432 8 C py 276 -6.543310 10 C px
Vector 134 Occ=0.000000D+00 E= 6.775990D-01
MO Center= 8.3D-01, 8.9D-01, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.092597 9 C s 43 -22.711015 2 C s
188 -22.688249 7 C s 190 19.552422 7 C py
161 -17.457588 6 C py 248 14.703825 9 C py
132 13.392553 5 C py 74 -13.125755 3 C py
277 -13.042957 10 C py 131 -9.905670 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915358D-01
MO Center= 5.9D-01, 1.7D-01, -9.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.298553 3 C pz 42 -0.865365 2 C pz
129 -0.675533 5 C pz 55 -0.551355 2 C dxz
231 -0.532224 8 C dyz 43 0.516283 2 C s
302 -0.485961 12 H s 312 0.487767 13 H s
200 -0.461242 7 C dxz 246 -0.395148 9 C s
Vector 136 Occ=0.000000D+00 E= 7.073289D-01
MO Center= 2.6D-01, 1.8D-01, 1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.253959 2 C s 74 11.948356 3 C py
271 -8.584997 10 C s 131 8.306516 5 C px
155 8.056434 6 C s 159 -7.985428 6 C s
73 7.352308 3 C px 130 -5.934227 5 C s
126 -5.610257 5 C s 132 -5.581014 5 C py
Vector 137 Occ=0.000000D+00 E= 7.147090D-01
MO Center= 6.0D-01, 1.0D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.767671 9 C s 131 -11.832096 5 C px
126 9.533804 5 C s 39 -9.291490 2 C s
242 -8.251063 9 C s 72 -7.317441 3 C s
43 -7.095913 2 C s 248 6.447308 9 C py
130 -6.189137 5 C s 155 5.940607 6 C s
Vector 138 Occ=0.000000D+00 E= 7.312621D-01
MO Center= -2.9D-01, -2.0D-01, 7.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.348180 3 C s 126 -14.518383 5 C s
39 -10.356927 2 C s 271 10.251505 10 C s
188 -7.922322 7 C s 217 7.400342 8 C s
14 7.311095 1 O s 184 6.503661 7 C s
130 6.378842 5 C s 213 -5.371453 8 C s
Vector 139 Occ=0.000000D+00 E= 7.421575D-01
MO Center= 5.9D-01, 1.6D-01, -2.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.755798 2 C pz 129 1.662947 5 C pz
42 1.571794 2 C pz 133 -1.451709 5 C pz
71 -1.339838 3 C pz 314 -1.249500 13 H s
304 1.218007 12 H s 313 -1.154439 13 H s
278 1.110830 10 C pz 303 1.098220 12 H s
Vector 140 Occ=0.000000D+00 E= 7.666476D-01
MO Center= 7.5D-02, 6.0D-02, 3.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.249324 2 C pz 71 -1.134612 3 C pz
274 -0.729358 10 C pz 246 0.711412 9 C s
187 -0.647173 7 C pz 158 0.531964 6 C pz
43 -0.518888 2 C s 313 -0.504043 13 H s
303 0.500249 12 H s 245 0.463399 9 C pz
Vector 141 Occ=0.000000D+00 E= 7.709724D-01
MO Center= 1.6D+00, 5.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.224220 6 C s 184 -14.004271 7 C s
271 13.839712 10 C s 126 -12.810520 5 C s
213 11.584803 8 C s 242 -11.288406 9 C s
218 -5.329695 8 C px 127 -5.138601 5 C px
214 -4.962470 8 C px 275 -4.945123 10 C s
Vector 142 Occ=0.000000D+00 E= 7.788845D-01
MO Center= 1.4D+00, 2.2D-01, -9.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.875049 9 C s 188 -12.916987 7 C s
39 9.497416 2 C s 215 -8.250614 8 C py
217 7.946564 8 C s 242 -7.722460 9 C s
219 7.607834 8 C py 185 7.568369 7 C px
190 7.152994 7 C py 43 -6.609246 2 C s
Vector 143 Occ=0.000000D+00 E= 7.911762D-01
MO Center= 8.5D-01, 2.0D-01, -4.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.014240 8 C s 72 14.373960 3 C s
130 11.210316 5 C s 39 -11.135442 2 C s
188 -10.088264 7 C s 276 8.973228 10 C px
161 7.631987 6 C py 246 -7.279262 9 C s
275 6.824473 10 C s 160 6.659171 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004046D-01
MO Center= -5.2D-01, -2.1D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.946289 3 C pz 129 -0.923029 5 C pz
133 0.795636 5 C pz 245 -0.688629 9 C pz
217 0.647491 8 C s 274 0.646420 10 C pz
42 -0.622574 2 C pz 300 -0.619114 11 H pz
72 -0.580795 3 C s 84 -0.576249 3 C dxz
Vector 145 Occ=0.000000D+00 E= 8.107664D-01
MO Center= -3.2D-01, 3.1D-02, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.411879 2 C s 39 9.868494 2 C s
217 7.396045 8 C s 74 -6.769544 3 C py
271 6.421995 10 C s 70 5.650754 3 C py
188 5.677810 7 C s 73 -5.545521 3 C px
185 -4.753115 7 C px 276 -4.618926 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513111D-01
MO Center= -3.6D-02, -3.3D-01, 5.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.782065 5 C py 272 -8.951355 10 C px
43 8.781093 2 C s 39 8.171374 2 C s
130 -8.058340 5 C s 155 -7.364276 6 C s
14 -5.660547 1 O s 242 5.519527 9 C s
156 5.373848 6 C px 188 4.840869 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663628D-01
MO Center= 7.4D-01, -6.6D-02, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.345039 8 C s 126 19.444204 5 C s
39 18.232346 2 C s 68 -15.321640 3 C s
43 -9.960370 2 C s 276 -9.927524 10 C px
73 -8.997551 3 C px 74 -8.106401 3 C py
160 -7.114945 6 C px 248 -7.056582 9 C py
Vector 148 Occ=0.000000D+00 E= 9.243620D-01
MO Center= 1.0D-01, -4.3D-01, 3.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.144547 5 C pz 274 0.965807 10 C pz
86 0.956760 3 C dyz 278 -0.940721 10 C pz
245 -0.833063 9 C pz 129 -0.792559 5 C pz
84 0.681970 3 C dxz 360 0.646627 17 H pz
289 0.544795 10 C dyz 158 -0.539368 6 C pz
Vector 149 Occ=0.000000D+00 E= 9.338993D-01
MO Center= 1.4D+00, 5.1D-01, -9.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.308240 10 C s 155 -9.968474 6 C s
128 7.817374 5 C py 273 7.625693 10 C py
186 -7.482277 7 C py 157 7.324268 6 C py
244 -5.686265 9 C py 242 -5.162642 9 C s
246 -5.070862 9 C s 184 4.977898 7 C s
Vector 150 Occ=0.000000D+00 E= 9.417884D-01
MO Center= -3.8D-01, -2.7D-01, 9.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.673875 5 C py 155 -11.914356 6 C s
271 11.653624 10 C s 70 -7.450325 3 C py
217 -6.423091 8 C s 246 -5.819980 9 C s
72 5.667745 3 C s 101 5.608670 4 O s
131 5.033466 5 C px 39 -4.903471 2 C s
Vector 151 Occ=0.000000D+00 E= 9.432096D-01
MO Center= 7.5D-01, -4.4D-02, -4.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.777267 5 C py 155 -2.416667 6 C s
271 2.368392 10 C s 70 -1.426358 3 C py
46 1.348059 2 C pz 304 1.260458 12 H s
217 -1.210901 8 C s 42 1.183019 2 C pz
274 -1.177953 10 C pz 101 1.157249 4 O s
Vector 152 Occ=0.000000D+00 E= 9.564266D-01
MO Center= 1.8D-02, 3.2D-02, 4.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.737132 5 C s 246 -11.842083 9 C s
131 10.500236 5 C px 72 9.606047 3 C s
68 -8.048243 3 C s 188 -7.362512 7 C s
127 -7.126845 5 C px 242 -6.368917 9 C s
271 5.520669 10 C s 69 -5.189675 3 C px
Vector 153 Occ=0.000000D+00 E= 9.839374D-01
MO Center= 7.9D-03, -1.7D-01, 3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.825844 10 C s 213 8.028294 8 C s
242 -6.916288 9 C s 188 -6.759878 7 C s
126 6.360572 5 C s 128 6.162329 5 C py
39 -5.534395 2 C s 214 -5.400199 8 C px
277 -4.871313 10 C py 132 4.380044 5 C py
Vector 154 Occ=0.000000D+00 E= 9.969128D-01
MO Center= -3.6D-01, -7.1D-01, 6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.186104 2 C pz 71 -1.249306 3 C pz
129 0.930330 5 C pz 158 -0.918459 6 C pz
187 0.888006 7 C pz 245 0.882221 9 C pz
313 -0.880756 13 H s 303 0.876177 12 H s
216 -0.861663 8 C pz 86 0.786707 3 C dyz
Vector 155 Occ=0.000000D+00 E= 1.003618D+00
MO Center= 1.8D-01, -2.4D-02, 4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.430273 5 C px 43 6.363641 2 C s
39 6.164992 2 C s 68 -5.881600 3 C s
132 5.787557 5 C py 242 5.807994 9 C s
213 -5.024826 8 C s 155 -4.658658 6 C s
188 -4.263084 7 C s 276 4.162048 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007706D+00
MO Center= 9.3D-01, 2.6D-01, -5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.904293 5 C pz 158 -1.348413 6 C pz
216 1.252022 8 C pz 287 1.031810 10 C dxz
245 -0.962733 9 C pz 200 -0.934142 7 C dxz
173 0.866168 6 C dyz 71 -0.632811 3 C pz
260 -0.624602 9 C dyz 55 -0.620832 2 C dxz
Vector 157 Occ=0.000000D+00 E= 1.038554D+00
MO Center= -2.2D-01, 2.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.421080 2 C s 43 8.001130 2 C s
128 -7.683081 5 C py 70 6.694082 3 C py
127 6.300741 5 C px 155 6.104250 6 C s
271 -6.076253 10 C s 72 5.464467 3 C s
246 -5.487093 9 C s 73 4.979074 3 C px
Vector 158 Occ=0.000000D+00 E= 1.038880D+00
MO Center= -3.4D-02, 4.0D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.896247 2 C s 43 7.415905 2 C s
128 -7.185891 5 C py 70 6.266953 3 C py
127 5.970353 5 C px 271 -5.772806 10 C s
155 5.614330 6 C s 246 -5.229808 9 C s
72 5.193367 3 C s 73 4.628634 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056762D+00
MO Center= 9.0D-01, -3.9D-01, -4.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.810184 10 C pz 245 1.760425 9 C pz
129 1.411719 5 C pz 216 -1.158217 8 C pz
231 0.930504 8 C dyz 370 0.874151 18 H pz
171 0.773764 6 C dxz 158 -0.741793 6 C pz
142 0.678560 5 C dxz 249 -0.649520 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.074827D+00
MO Center= -1.9D-01, -4.0D-01, 5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.024417 5 C s 155 -5.610722 6 C s
43 5.549778 2 C s 68 -5.367698 3 C s
39 4.251742 2 C s 213 -4.261013 8 C s
130 -3.138474 5 C s 72 -2.879705 3 C s
271 -2.851485 10 C s 159 -2.540567 6 C s
Vector 161 Occ=0.000000D+00 E= 1.075170D+00
MO Center= 1.5D-01, -5.9D-02, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.337893 5 C s 155 -8.808813 6 C s
43 8.709034 2 C s 68 -7.651896 3 C s
213 -6.661474 8 C s 39 6.475709 2 C s
130 -5.409905 5 C s 72 -5.045248 3 C s
271 -4.486614 10 C s 159 -3.804580 6 C s
Vector 162 Occ=0.000000D+00 E= 1.078788D+00
MO Center= -8.3D-01, -1.7D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.969046 5 C s 72 19.786514 3 C s
242 -15.000423 9 C s 246 -14.383719 9 C s
188 -13.214554 7 C s 184 -11.593065 7 C s
213 10.249531 8 C s 155 9.116633 6 C s
271 8.747565 10 C s 161 8.695135 6 C py
Vector 163 Occ=0.000000D+00 E= 1.099998D+00
MO Center= 1.0D+00, -8.6D-02, -6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.493992 10 C s 155 9.856902 6 C s
128 -8.145952 5 C py 72 6.819748 3 C s
242 6.544629 9 C s 217 -5.336195 8 C s
130 5.019056 5 C s 184 -4.681397 7 C s
157 -4.313931 6 C py 70 4.229946 3 C py
Vector 164 Occ=0.000000D+00 E= 1.105218D+00
MO Center= -7.2D-01, -2.5D-01, 1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.310103 2 C s 127 11.665017 5 C px
68 10.848423 3 C s 126 -10.231774 5 C s
39 9.098894 2 C s 131 9.111101 5 C px
69 8.430288 3 C px 14 -6.683275 1 O s
271 -5.997609 10 C s 74 4.701546 3 C py
Vector 165 Occ=0.000000D+00 E= 1.106957D+00
MO Center= 4.9D-01, 1.6D-01, 1.5D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.196069 9 C dyz 75 1.122662 3 C pz
86 -1.027255 3 C dyz 42 -0.969360 2 C pz
100 0.864444 4 O pz 202 0.804251 7 C dyz
104 -0.781165 4 O pz 133 -0.753049 5 C pz
46 -0.700148 2 C pz 289 0.662504 10 C dyz
Vector 166 Occ=0.000000D+00 E= 1.121461D+00
MO Center= -6.8D-01, 4.7D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.780822 10 C s 127 -19.582901 5 C px
155 19.194923 6 C s 68 -16.608788 3 C s
213 16.361375 8 C s 242 -16.340718 9 C s
43 -15.237056 2 C s 184 -13.529473 7 C s
74 -11.819054 3 C py 246 11.828936 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126473D+00
MO Center= -9.7D-01, 3.7D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.066426 3 C pz 100 1.701865 4 O pz
46 -1.583738 2 C pz 104 -1.518367 4 O pz
271 -1.494980 10 C s 155 -1.476982 6 C s
242 1.275276 9 C s 55 -1.259582 2 C dxz
213 -1.240490 8 C s 43 1.217162 2 C s
Vector 168 Occ=0.000000D+00 E= 1.135671D+00
MO Center= 3.0D-01, 3.1D-02, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.421559 9 C s 126 23.499277 5 C s
155 -23.231063 6 C s 184 22.959481 7 C s
213 -20.972329 8 C s 271 -14.294737 10 C s
217 -10.724505 8 C s 186 -10.443418 7 C py
214 10.268081 8 C px 243 -8.018520 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151496D+00
MO Center= -1.2D+00, -3.0D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.786920 5 C pz 304 -1.502851 12 H s
271 1.434671 10 C s 43 1.401219 2 C s
46 -1.394987 2 C pz 184 -1.382112 7 C s
213 1.312893 8 C s 314 1.301496 13 H s
129 -1.287579 5 C pz 13 -1.209569 1 O pz
Vector 170 Occ=0.000000D+00 E= 1.153813D+00
MO Center= -1.2D+00, -6.3D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.796234 2 C s 184 -19.576037 7 C s
213 18.492066 8 C s 155 18.191973 6 C s
242 -16.530676 9 C s 271 15.741962 10 C s
130 -14.397132 5 C s 126 -11.940702 5 C s
127 -8.578752 5 C px 186 8.551742 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162661D+00
MO Center= -1.9D-01, 6.9D-02, 5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.256419 10 C s 126 -15.067819 5 C s
184 -13.439730 7 C s 68 11.727600 3 C s
155 10.821672 6 C s 242 -10.400646 9 C s
213 9.175055 8 C s 273 8.283483 10 C py
217 -8.125576 8 C s 188 7.240774 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175090D+00
MO Center= 1.0D+00, -3.6D-01, -5.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.643164 8 C s 43 -10.805364 2 C s
276 -8.177134 10 C px 74 -7.872625 3 C py
155 -7.286606 6 C s 73 -7.043699 3 C px
275 -6.974913 10 C s 72 -6.608029 3 C s
242 6.162431 9 C s 160 -5.083957 6 C px
Vector 173 Occ=0.000000D+00 E= 1.179455D+00
MO Center= -8.3D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.240260 5 C s 271 -18.711402 10 C s
184 16.501070 7 C s 213 -14.495311 8 C s
155 -14.205972 6 C s 39 -12.720075 2 C s
127 10.307348 5 C px 242 9.951445 9 C s
273 -9.034381 10 C py 186 -6.497799 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203580D+00
MO Center= 3.2D-01, 4.6D-01, 1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.021393 7 C s 271 -17.121060 10 C s
127 13.094636 5 C px 130 12.903448 5 C s
68 12.764070 3 C s 242 12.793249 9 C s
155 -11.673404 6 C s 188 -10.872021 7 C s
156 -9.623657 6 C px 72 8.589586 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219950D+00
MO Center= -1.5D+00, -9.4D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.999436 2 C pz 57 2.371739 2 C dyz
314 -2.065363 13 H s 304 1.989894 12 H s
13 1.556295 1 O pz 213 -1.532028 8 C s
126 1.356205 5 C s 312 1.264677 13 H s
302 -1.251445 12 H s 184 1.213143 7 C s
Vector 176 Occ=0.000000D+00 E= 1.222094D+00
MO Center= -6.8D-02, 4.0D-01, 6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.844631 9 C s 155 10.517124 6 C s
217 -9.013941 8 C s 130 -8.770242 5 C s
126 8.091390 5 C s 184 7.932666 7 C s
68 -7.866958 3 C s 128 -7.312381 5 C py
213 -7.176901 8 C s 219 6.971436 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225087D+00
MO Center= 4.1D-01, -7.6D-02, -9.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.817174 8 C s 126 -17.973006 5 C s
242 -10.731746 9 C s 43 10.658998 2 C s
244 -7.715548 9 C py 184 -6.850711 7 C s
214 -6.581531 8 C px 155 6.175791 6 C s
74 5.376332 3 C py 186 5.379102 7 C py
Vector 178 Occ=0.000000D+00 E= 1.246631D+00
MO Center= -3.6D-01, -5.5D-01, 7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.541083 2 C dxz 42 1.508989 2 C pz
57 1.437054 2 C dyz 200 -1.394511 7 C dxz
287 -1.173265 10 C dxz 86 0.989606 3 C dyz
46 -0.878420 2 C pz 231 0.850483 8 C dyz
84 0.635582 3 C dxz 43 0.630972 2 C s
Vector 179 Occ=0.000000D+00 E= 1.254911D+00
MO Center= 5.7D-02, -2.7D-02, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.915672 2 C s 246 8.304377 9 C s
68 8.001234 3 C s 159 -6.775776 6 C s
72 -6.682055 3 C s 189 -6.680842 7 C px
217 6.557331 8 C s 219 6.062413 8 C py
242 -6.059168 9 C s 74 5.798593 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258246D+00
MO Center= -2.6D-01, -6.7D-02, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.928421 8 C s 184 -8.343784 7 C s
43 8.091309 2 C s 39 7.983900 2 C s
68 7.746302 3 C s 275 -6.653696 10 C s
131 6.356241 5 C px 159 -5.584849 6 C s
242 -5.493289 9 C s 156 4.793202 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286868D+00
MO Center= 7.5D-01, 2.2D-01, -2.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.929116 5 C s 43 10.774277 2 C s
217 -9.699981 8 C s 271 -8.594657 10 C s
68 -7.780429 3 C s 74 7.021102 3 C py
246 -6.979048 9 C s 242 6.751947 9 C s
73 6.128151 3 C px 188 5.964340 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290097D+00
MO Center= 6.7D-01, 6.7D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.606319 2 C pz 42 1.473885 2 C pz
144 1.460404 5 C dyz 231 1.414164 8 C dyz
171 1.336594 6 C dxz 260 1.266261 9 C dyz
314 1.268004 13 H s 258 1.190385 9 C dxz
304 -1.195225 12 H s 302 1.130483 12 H s
Vector 183 Occ=0.000000D+00 E= 1.300176D+00
MO Center= 3.5D-01, 3.6D-01, 1.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.654789 5 C s 271 -17.480340 10 C s
68 13.997182 3 C s 217 -12.555142 8 C s
155 -9.673102 6 C s 159 9.311108 6 C s
275 6.925459 10 C s 242 6.854326 9 C s
127 6.409397 5 C px 273 -6.358522 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316339D+00
MO Center= 1.1D+00, 5.5D-02, -6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.645069 2 C s 43 6.471823 2 C s
97 -6.480818 4 O s 70 4.946220 3 C py
242 -4.289087 9 C s 128 -3.986107 5 C py
217 3.882111 8 C s 69 -3.559184 3 C px
68 -3.459104 3 C s 159 -3.205163 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333846D+00
MO Center= 1.6D-01, 2.1D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.307930 2 C pz 55 1.576295 2 C dxz
231 -1.469606 8 C dyz 86 1.342598 3 C dyz
173 1.320838 6 C dyz 71 -1.234970 3 C pz
200 1.214868 7 C dxz 287 1.206671 10 C dxz
312 -1.112443 13 H s 242 1.079143 9 C s
Vector 186 Occ=0.000000D+00 E= 1.336269D+00
MO Center= 1.7D+00, 1.5D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.650019 5 C s 242 11.081471 9 C s
246 -8.884038 9 C s 271 -8.903800 10 C s
72 8.517969 3 C s 131 8.554849 5 C px
189 4.337813 7 C px 188 -4.247212 7 C s
277 -4.181503 10 C py 155 -3.604976 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339461D+00
MO Center= 8.6D-01, 4.2D-01, -3.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.319663 9 C s 242 -10.186107 9 C s
215 -9.233151 8 C py 188 -9.093788 7 C s
271 -8.643155 10 C s 43 -7.710553 2 C s
217 6.921509 8 C s 244 -6.656639 9 C py
68 6.594287 3 C s 73 -6.119540 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347596D+00
MO Center= 8.2D-01, 1.2D-01, -3.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.035830 2 C s 155 -11.509603 6 C s
242 -11.360293 9 C s 217 -10.491939 8 C s
271 9.435886 10 C s 213 9.162422 8 C s
131 8.677145 5 C px 72 8.074999 3 C s
276 7.962606 10 C px 246 -6.755820 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362601D+00
MO Center= 9.2D-01, 4.2D-01, -5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.075486 6 C s 184 -12.921181 7 C s
43 11.184943 2 C s 242 10.552809 9 C s
185 10.125066 7 C px 272 -8.888372 10 C px
156 8.441778 6 C px 243 -8.210241 9 C px
215 -7.511034 8 C py 126 -7.234419 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373780D+00
MO Center= 1.2D+00, 3.6D-01, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.102515 10 C dyz 202 1.915163 7 C dyz
42 1.391860 2 C pz 171 1.321288 6 C dxz
200 1.277837 7 C dxz 258 -1.151303 9 C dxz
142 0.966684 5 C dxz 302 0.946349 12 H s
312 -0.928290 13 H s 229 -0.825074 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383147D+00
MO Center= 9.8D-01, 2.1D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 2.080453 8 C dxz 142 -1.685394 5 C dxz
258 -1.513777 9 C dxz 84 -1.129757 3 C dxz
260 1.087746 9 C dyz 173 -1.044808 6 C dyz
55 1.020495 2 C dxz 71 -0.951859 3 C pz
144 -0.944882 5 C dyz 42 0.927810 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.384022D+00
MO Center= 9.8D-01, 2.3D-01, -5.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.854936 7 C s 242 8.775154 9 C s
217 8.581582 8 C s 126 -7.275581 5 C s
213 -6.825926 8 C s 214 5.056551 8 C px
246 -4.574150 9 C s 275 -4.452929 10 C s
271 -4.355902 10 C s 130 3.992051 5 C s
Vector 193 Occ=0.000000D+00 E= 1.399998D+00
MO Center= 4.1D-01, 4.3D-01, 5.9D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.878359 5 C s 155 -8.804929 6 C s
213 -8.665096 8 C s 68 -7.449505 3 C s
188 -7.383142 7 C s 271 6.949168 10 C s
157 6.189748 6 C py 186 -4.643333 7 C py
247 4.168817 9 C px 70 3.734103 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408319D+00
MO Center= 3.8D-01, 1.1D-01, 9.5D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.171421 7 C s 155 -8.211509 6 C s
246 8.158552 9 C s 97 -7.103846 4 O s
69 -6.825499 3 C px 68 6.681100 3 C s
213 -6.512667 8 C s 242 6.487204 9 C s
219 5.659683 8 C py 189 -5.064892 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417419D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.936268 8 C s 184 -16.530073 7 C s
271 15.479199 10 C s 242 -14.907406 9 C s
246 7.436658 9 C s 128 6.325856 5 C py
161 -6.315786 6 C py 72 -6.028703 3 C s
214 -5.934736 8 C px 244 -5.861742 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428425D+00
MO Center= -2.3D-01, -2.5D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.663092 6 C s 43 12.917437 2 C s
242 -9.184270 9 C s 213 8.964855 8 C s
130 -8.882248 5 C s 70 7.473019 3 C py
184 -6.684097 7 C s 97 -6.627822 4 O s
74 6.315693 3 C py 73 6.122903 3 C px
Vector 197 Occ=0.000000D+00 E= 1.435779D+00
MO Center= -1.4D+00, -1.7D+00, 1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.255521 2 C pz 302 3.351658 12 H s
312 -3.363001 13 H s 313 -2.969650 13 H s
303 2.853648 12 H s 155 2.751075 6 C s
57 -2.599260 2 C dyz 128 -2.428843 5 C py
55 2.314568 2 C dxz 38 2.004378 2 C pz
Vector 198 Occ=0.000000D+00 E= 1.438767D+00
MO Center= 5.9D-03, 8.1D-02, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.154289 5 C py 157 12.886615 6 C py
155 -12.668638 6 C s 272 -11.862107 10 C px
184 9.093530 7 C s 185 8.636129 7 C px
215 -8.548986 8 C py 243 -7.505153 9 C px
126 6.955277 5 C s 156 6.845519 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487159D+00
MO Center= 6.5D-01, -1.5D-01, -2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.474058 5 C s 271 -17.147524 10 C s
155 -14.156433 6 C s 68 -11.614556 3 C s
184 10.475152 7 C s 242 10.514638 9 C s
217 -8.353959 8 C s 273 -6.996158 10 C py
130 -5.963767 5 C s 275 5.784774 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494069D+00
MO Center= -2.3D-01, -2.5D-01, 6.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.578035 10 C s 130 13.140567 5 C s
126 -12.508068 5 C s 188 -11.869458 7 C s
242 -10.881069 9 C s 155 10.725335 6 C s
213 10.486076 8 C s 217 10.355829 8 C s
68 8.434226 3 C s 131 8.076215 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511189D+00
MO Center= -1.2D+00, -1.2D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.174075 5 C s 39 15.035439 2 C s
43 14.738992 2 C s 271 -11.607938 10 C s
155 -10.431270 6 C s 184 9.835505 7 C s
217 9.092230 8 C s 242 8.294918 9 C s
68 -7.916204 3 C s 213 -6.262627 8 C s
Vector 202 Occ=0.000000D+00 E= 1.531983D+00
MO Center= 6.7D-02, 4.5D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.368228 7 C s 155 11.955243 6 C s
184 -11.935836 7 C s 213 8.579312 8 C s
246 -8.519480 9 C s 190 -6.850999 7 C py
248 -6.463174 9 C py 277 6.042297 10 C py
132 -5.635923 5 C py 159 5.569931 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537174D+00
MO Center= 1.9D+00, 3.8D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.509822 8 C s 130 25.564271 5 C s
275 -16.340110 10 C s 159 -14.946942 6 C s
188 -13.052986 7 C s 131 12.885513 5 C px
246 -12.717145 9 C s 218 -12.256014 8 C px
213 -10.894009 8 C s 248 -9.624873 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544589D+00
MO Center= -4.3D-02, -7.0D-01, 5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.237826 9 C s 271 -13.639478 10 C s
213 -12.190397 8 C s 155 -12.114565 6 C s
126 10.460625 5 C s 184 8.799331 7 C s
128 7.541350 5 C py 39 6.608365 2 C s
97 5.789200 4 O s 70 -5.354478 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567474D+00
MO Center= 1.2D+00, 5.5D-01, -8.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.230499 7 C dyz 229 -2.178342 8 C dxz
289 2.140369 10 C dyz 260 -2.020267 9 C dyz
142 -1.960934 5 C dxz 171 1.803434 6 C dxz
133 1.582973 5 C pz 278 -1.462352 10 C pz
162 -1.443529 6 C pz 191 1.395138 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.574777D+00
MO Center= 6.7D-01, 4.0D-01, -1.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.622404 6 C s 43 15.172330 2 C s
246 -12.840406 9 C s 184 -11.380247 7 C s
188 10.415812 7 C s 190 -10.039993 7 C py
74 9.640923 3 C py 271 -9.350946 10 C s
217 -8.519226 8 C s 161 8.206120 6 C py
Vector 207 Occ=0.000000D+00 E= 1.602251D+00
MO Center= -9.2D-01, -7.3D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.255261 2 C s 271 12.572051 10 C s
128 10.820124 5 C py 126 -10.568875 5 C s
131 9.538337 5 C px 73 7.414742 3 C px
159 -6.886092 6 C s 272 -6.172158 10 C px
74 5.968674 3 C py 246 -5.367295 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604284D+00
MO Center= 1.1D+00, 4.4D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.119425 5 C dyz 287 -2.820316 10 C dxz
231 -2.428593 8 C dyz 173 2.330208 6 C dyz
200 2.305340 7 C dxz 258 -2.105334 9 C dxz
260 -1.661338 9 C dyz 171 1.560589 6 C dxz
202 -1.220941 7 C dyz 229 0.999175 8 C dxz
Vector 209 Occ=0.000000D+00 E= 1.643155D+00
MO Center= -1.6D+00, -8.5D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.638954 2 C s 68 -12.869483 3 C s
126 12.822745 5 C s 217 10.890441 8 C s
35 -8.128685 2 C s 130 7.431080 5 C s
43 -6.354221 2 C s 155 -6.249465 6 C s
97 -6.068222 4 O s 58 -5.927881 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694301D+00
MO Center= 3.2D-01, 5.9D-02, 1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.401062 2 C s 126 -6.293165 5 C s
188 -5.300249 7 C s 130 4.754904 5 C s
218 -4.500839 8 C px 277 -4.398520 10 C py
155 4.231349 6 C s 69 3.969750 3 C px
72 3.699299 3 C s 159 -3.605192 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702479D+00
MO Center= 6.9D-02, 1.3D-01, 3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.641998 5 C s 43 -12.370360 2 C s
130 8.021024 5 C s 68 -7.965055 3 C s
69 -7.340438 3 C px 271 -7.114078 10 C s
155 -7.033448 6 C s 184 6.837281 7 C s
242 6.007781 9 C s 213 -5.882289 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742552D+00
MO Center= 1.3D+00, 4.0D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.861523 7 C s 246 3.696594 9 C s
39 3.636174 2 C s 219 3.550773 8 C py
247 3.096356 9 C px 43 2.952115 2 C s
242 2.852449 9 C s 352 -2.846916 17 H s
362 -2.832172 18 H s 189 -2.816247 7 C px
Vector 213 Occ=0.000000D+00 E= 1.783230D+00
MO Center= 1.4D-01, -4.8D-01, 3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.325101 2 C s 271 -10.583525 10 C s
127 6.295546 5 C px 126 6.060841 5 C s
242 5.725560 9 C s 128 -5.198526 5 C py
70 4.901518 3 C py 273 -4.769933 10 C py
68 -3.557133 3 C s 35 -3.281497 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800499D+00
MO Center= -2.0D+00, -1.5D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.732922 5 C dxz 86 1.374410 3 C dyz
84 1.267557 3 C dxz 113 -1.199258 4 O dxz
289 -1.135652 10 C dyz 57 1.033578 2 C dyz
28 0.984975 1 O dyz 171 -0.767240 6 C dxz
115 -0.749378 4 O dyz 260 0.595658 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.877178D+00
MO Center= 1.5D+00, 7.5D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.531372 2 C s 43 4.920709 2 C s
246 -4.584302 9 C s 185 3.856751 7 C px
215 -3.788991 8 C py 128 3.635843 5 C py
199 3.436242 7 C dxy 69 3.376989 3 C px
131 3.269330 5 C px 141 -3.270199 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.896133D+00
MO Center= -2.2D+00, -8.5D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.560703 2 C dyz 84 1.786848 3 C dxz
142 1.545455 5 C dxz 312 1.502811 13 H s
302 -1.477145 12 H s 28 -1.383709 1 O dyz
115 -1.015398 4 O dyz 86 0.969068 3 C dyz
42 -0.947114 2 C pz 304 0.930892 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924760D+00
MO Center= -6.1D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.632813 2 C s 155 -8.192067 6 C s
184 7.046986 7 C s 170 -5.518628 6 C dxy
127 4.881075 5 C px 213 -4.655741 8 C s
156 -3.880484 6 C px 199 -3.868860 7 C dxy
69 3.824169 3 C px 35 -3.801178 2 C s
Vector 218 Occ=0.000000D+00 E= 1.963950D+00
MO Center= -2.2D+00, -7.3D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.730596 2 C dxz 86 -1.286676 3 C dyz
26 1.156509 1 O dxz 28 1.074077 1 O dyz
144 1.059778 5 C dyz 13 0.961282 1 O pz
57 -0.921432 2 C dyz 115 -0.911479 4 O dyz
113 0.903439 4 O dxz 312 -0.673611 13 H s
Vector 219 Occ=0.000000D+00 E= 1.982436D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.532664 8 C s 213 6.494244 8 C s
242 -4.570266 9 C s 257 -4.098652 9 C dxy
228 -3.980208 8 C dxy 244 -3.140820 9 C py
275 -3.121191 10 C s 230 2.870152 8 C dyy
72 -2.818330 3 C s 199 -2.371247 7 C dxy
Vector 220 Occ=0.000000D+00 E= 1.999364D+00
MO Center= 1.9D+00, 7.8D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.231201 7 C s 39 -4.468869 2 C s
43 -4.325429 2 C s 198 3.540666 7 C dxx
213 -3.429721 8 C s 286 -3.432040 10 C dxy
155 -3.374931 6 C s 159 3.036775 6 C s
217 -3.004796 8 C s 230 -2.844229 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.038270D+00
MO Center= 8.9D-01, 1.4D-01, -4.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.809764 9 C s 184 7.907402 7 C s
213 -7.349936 8 C s 271 -7.116467 10 C s
155 -6.842420 6 C s 126 5.304994 5 C s
257 5.274539 9 C dxy 286 4.821108 10 C dxy
127 4.277997 5 C px 214 3.921207 8 C px
Vector 222 Occ=0.000000D+00 E= 2.096059D+00
MO Center= 3.4D-01, 1.5D-01, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.653108 9 C s 213 -6.985125 8 C s
267 -6.843616 10 C s 184 6.730586 7 C s
39 -6.649940 2 C s 68 6.473646 3 C s
140 6.440138 5 C dxx 151 -6.030043 6 C s
169 -5.985912 6 C dxx 122 5.687063 5 C s
Vector 223 Occ=0.000000D+00 E= 2.142430D+00
MO Center= -1.2D+00, -3.4D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.456925 5 C dxy 43 -4.769876 2 C s
83 4.169266 3 C dxy 170 3.411572 6 C dxy
69 -3.300065 3 C px 362 3.253225 18 H s
292 -2.829827 11 H s 288 -2.805026 10 C dyy
246 2.521564 9 C s 151 -2.296396 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155238D+00
MO Center= -2.2D+00, -8.2D-01, 2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.952286 2 C dxz 84 -1.692463 3 C dxz
26 1.621732 1 O dxz 86 1.602154 3 C dyz
312 -1.576944 13 H s 302 1.547053 12 H s
115 1.087235 4 O dyz 113 -0.991663 4 O dxz
100 -0.961109 4 O pz 144 -0.869109 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211099D+00
MO Center= 4.7D-02, -1.7D-01, 3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.799437 6 C dxy 155 7.345386 6 C s
126 -6.879662 5 C s 184 -5.939863 7 C s
143 -5.619077 5 C dyy 322 5.575410 14 H s
43 -5.217888 2 C s 285 5.133081 10 C dxx
271 5.024105 10 C s 10 -4.601580 1 O s
Vector 226 Occ=0.000000D+00 E= 2.233752D+00
MO Center= -1.8D+00, -9.6D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.765099 2 C s 130 -7.566380 5 C s
217 -5.656642 8 C s 10 -5.621213 1 O s
74 5.409738 3 C py 288 4.609171 10 C dyy
362 -4.619241 18 H s 271 -4.393999 10 C s
140 -4.030496 5 C dxx 170 -3.977952 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288623D+00
MO Center= 8.0D-01, 5.4D-01, -3.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.727932 7 C dyy 332 -11.337279 15 H s
184 -9.271741 7 C s 227 -8.865444 8 C dxx
180 8.334378 7 C s 342 8.233579 16 H s
322 7.539780 14 H s 170 7.053407 6 C dxy
213 6.785352 8 C s 209 -6.050831 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306453D+00
MO Center= 9.6D-01, -1.8D-01, -5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.396620 9 C dxy 352 13.471792 17 H s
242 12.592378 9 C s 213 -12.453217 8 C s
227 12.085818 8 C dxx 342 -12.063847 16 H s
362 -9.143064 18 H s 288 8.717102 10 C dyy
238 -8.416568 9 C s 271 -8.279464 10 C s
Vector 229 Occ=0.000000D+00 E= 2.367784D+00
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.203497 8 C s 217 -7.238382 8 C s
170 6.745136 6 C dxy 39 -6.452787 2 C s
257 -6.451022 9 C dxy 332 -6.423302 15 H s
126 -6.341685 5 C s 201 6.314843 7 C dyy
184 -6.126944 7 C s 342 6.104780 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432576D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.828024 1 O s 39 -7.290353 2 C s
292 -6.371956 11 H s 271 6.328481 10 C s
257 -5.571476 9 C dxy 352 -4.778904 17 H s
288 -4.619570 10 C dyy 362 4.438090 18 H s
70 -4.406175 3 C py 83 -4.265234 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603229D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.679780 4 O s 70 -6.604777 3 C py
271 5.526787 10 C s 128 5.022538 5 C py
101 4.634142 4 O s 69 4.595197 3 C px
98 4.368537 4 O px 68 -4.061954 3 C s
99 -3.358001 4 O py 64 -3.034947 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611237D+00
MO Center= 4.4D-01, -9.1D-02, -9.1D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.525881 12 H s 312 -1.520289 13 H s
42 1.059024 2 C pz 133 0.732848 5 C pz
125 0.660013 5 C pz 121 -0.584493 5 C pz
301 -0.582836 12 H s 311 0.577501 13 H s
154 0.558943 6 C pz 150 -0.515774 6 C pz
Vector 233 Occ=0.000000D+00 E= 2.633777D+00
MO Center= -1.4D+00, 3.6D-01, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.467097 2 C s 74 8.412778 3 C py
141 -6.079505 5 C dxy 170 -5.854866 6 C dxy
97 -5.797604 4 O s 73 5.567131 3 C px
130 -5.005313 5 C s 322 -4.658363 14 H s
82 4.350571 3 C dxx 332 4.370467 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656699D+00
MO Center= 4.5D-01, -3.5D-01, -2.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.814670 13 H s 302 1.802496 12 H s
46 -1.389582 2 C pz 42 1.207400 2 C pz
304 -1.072402 12 H s 314 1.065072 13 H s
301 -0.699526 12 H s 311 0.699124 13 H s
183 -0.646516 7 C pz 38 0.605612 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.771765D+00
MO Center= -1.5D+00, -7.4D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.562599 8 C s 246 -6.299679 9 C s
72 6.190233 3 C s 276 4.825639 10 C px
130 3.880891 5 C s 160 3.592738 6 C px
131 3.470256 5 C px 188 -3.424172 7 C s
73 3.277300 3 C px 161 3.276228 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782405D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181467 7 C pz 241 -1.181189 9 C pz
179 -0.875535 7 C pz 237 0.875355 9 C pz
231 -0.712242 8 C dyz 287 0.412391 10 C dxz
144 -0.370482 5 C dyz 171 -0.362972 6 C dxz
154 0.339451 6 C pz 187 -0.327748 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790400D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375900 8 C pz 208 -1.008433 8 C pz
270 -0.759791 10 C pz 154 -0.711254 6 C pz
46 -0.569294 2 C pz 266 0.558918 10 C pz
200 -0.542336 7 C dxz 304 -0.543657 12 H s
314 0.531167 13 H s 150 0.524315 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817252D+00
MO Center= 1.4D+00, 4.0D-01, -9.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.201431 2 C s 68 5.087139 3 C s
127 4.686915 5 C px 126 -4.475740 5 C s
352 -3.811204 17 H s 332 -3.213876 15 H s
131 3.115898 5 C px 69 3.060418 3 C px
246 -2.553041 9 C s 39 2.156717 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826822D+00
MO Center= -1.8D-01, -4.0D-01, 6.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.105582 3 C pz 57 -0.867193 2 C dyz
84 -0.842557 3 C dxz 270 0.809184 10 C pz
63 -0.729109 3 C pz 125 0.726119 5 C pz
302 -0.687523 12 H s 312 0.661976 13 H s
314 -0.613150 13 H s 266 -0.594350 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855695D+00
MO Center= 4.2D-01, 3.4D-01, 5.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.100076 6 C pz 270 -0.870514 10 C pz
84 -0.840104 3 C dxz 144 -0.826967 5 C dyz
312 0.810009 13 H s 302 -0.791311 12 H s
150 -0.779870 6 C pz 133 0.680583 5 C pz
75 -0.676616 3 C pz 46 0.666581 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895602D+00
MO Center= 1.1D+00, 3.5D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.148182 7 C s 43 3.802302 2 C s
362 -3.623163 18 H s 322 3.103944 14 H s
332 2.997203 15 H s 246 -2.679439 9 C s
352 -2.547656 17 H s 273 -2.250997 10 C py
130 -2.008503 5 C s 219 -1.806310 8 C py
Vector 242 Occ=0.000000D+00 E= 2.901961D+00
MO Center= 2.1D-01, 2.6D-01, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.201647 3 C pz 125 -0.978581 5 C pz
63 -0.808554 3 C pz 71 -0.684064 3 C pz
121 0.682116 5 C pz 42 0.610131 2 C pz
302 0.586148 12 H s 312 -0.577268 13 H s
129 0.555315 5 C pz 133 -0.485576 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987405D+00
MO Center= 1.2D+00, 3.6D-01, -7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.545175 2 C s 271 -4.521073 10 C s
342 4.420297 16 H s 126 3.775716 5 C s
213 3.760231 8 C s 214 -3.755545 8 C px
127 3.618620 5 C px 273 -3.481359 10 C py
155 -3.266332 6 C s 131 3.177347 5 C px
Vector 244 Occ=0.000000D+00 E= 3.011192D+00
MO Center= 7.2D-01, 1.4D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.085036 10 C s 43 -4.294445 2 C s
242 -4.301177 9 C s 97 3.278778 4 O s
352 -2.501554 17 H s 68 -2.392806 3 C s
288 -2.342810 10 C dyy 213 2.277274 8 C s
362 2.170009 18 H s 140 2.017288 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054883D+00
MO Center= 1.0D+00, 3.6D-01, -5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.230117 2 C pz 312 -1.029416 13 H s
302 0.983536 12 H s 71 -0.794787 3 C pz
67 0.699044 3 C pz 254 0.591668 9 C dyz
165 0.582864 6 C dxz 223 -0.575003 8 C dxz
196 -0.559642 7 C dyz 171 -0.546857 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057242D+00
MO Center= 1.1D+00, 2.7D-01, -6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.758567 10 C dxz 252 -0.678846 9 C dxz
194 0.655641 7 C dxz 225 0.657265 8 C dyz
144 -0.585825 5 C dyz 138 0.562268 5 C dyz
167 -0.536807 6 C dyz 165 -0.477783 6 C dxz
55 0.443401 2 C dxz 200 -0.391363 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063000D+00
MO Center= 1.1D+00, 4.2D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.947485 6 C s 184 -5.556183 7 C s
242 4.979001 9 C s 322 4.436649 14 H s
332 -3.934140 15 H s 186 3.793113 7 C py
352 3.563726 17 H s 157 -3.223886 6 C py
271 -3.176937 10 C s 97 3.009909 4 O s
Vector 248 Occ=0.000000D+00 E= 3.068316D+00
MO Center= 1.0D-01, -1.0D-01, 3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.010121 6 C s 68 -2.656251 3 C s
126 -2.449299 5 C s 127 -2.364913 5 C px
362 2.272961 18 H s 288 -2.163390 10 C dyy
140 2.018318 5 C dxx 267 -1.922964 10 C s
184 -1.850478 7 C s 85 -1.839201 3 C dyy
Vector 249 Occ=0.000000D+00 E= 3.108145D+00
MO Center= -3.4D-01, -5.0D-02, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.633698 2 C s 97 4.327074 4 O s
213 3.627881 8 C s 39 3.411009 2 C s
342 3.133946 16 H s 74 2.942171 3 C py
352 -2.919628 17 H s 101 -2.735303 4 O s
214 -2.692425 8 C px 159 -2.597850 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130870D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926532 5 C pz 212 -0.887420 8 C pz
270 -0.851334 10 C pz 241 0.830643 9 C pz
183 0.818650 7 C pz 202 -0.814481 7 C dyz
154 -0.782973 6 C pz 289 -0.760618 10 C dyz
229 0.695599 8 C dxz 260 0.671807 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169464D+00
MO Center= 7.4D-01, 1.6D-01, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.579434 10 C s 184 -4.008035 7 C s
127 -3.783648 5 C px 43 3.328990 2 C s
242 -3.237061 9 C s 69 -3.190183 3 C px
10 2.640014 1 O s 39 -2.541187 2 C s
130 -2.368211 5 C s 14 -2.121004 1 O s
Vector 252 Occ=0.000000D+00 E= 3.184909D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.784513 2 C dyz 302 -1.722262 12 H s
312 1.692452 13 H s 42 -1.226235 2 C pz
51 -1.132788 2 C dyz 55 -0.858582 2 C dxz
46 0.827399 2 C pz 49 0.659352 2 C dxz
313 -0.519414 13 H s 314 -0.510689 13 H s
Vector 253 Occ=0.000000D+00 E= 3.205994D+00
MO Center= -3.9D-01, -2.3D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.574878 2 C s 10 6.076664 1 O s
39 -4.239761 2 C s 14 -4.083985 1 O s
217 -3.839347 8 C s 155 -3.062306 6 C s
130 -2.242361 5 C s 213 -2.079793 8 C s
275 2.063336 10 C s 74 2.041919 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230697D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.605348 4 O s 10 -3.160129 1 O s
213 -3.162692 8 C s 101 -2.700748 4 O s
116 -2.526231 4 O dzz 114 -2.395346 4 O dyy
111 -2.354355 4 O dxx 155 -2.357479 6 C s
72 2.309147 3 C s 69 2.067497 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273816D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.401728 10 C s 217 1.362586 8 C s
126 -1.079560 5 C s 242 -0.884120 9 C s
184 -0.837283 7 C s 97 -0.820271 4 O s
196 0.819700 7 C dyz 213 0.753497 8 C s
283 0.709157 10 C dyz 231 0.671181 8 C dyz
Vector 256 Occ=0.000000D+00 E= 3.274699D+00
MO Center= 6.8D-01, 2.2D-01, -2.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.959395 8 C s 271 5.547369 10 C s
126 -4.130747 5 C s 242 -3.964451 9 C s
184 -3.815611 7 C s 97 -3.185997 4 O s
213 2.877388 8 C s 275 -2.860253 10 C s
288 -2.465076 10 C dyy 362 2.323397 18 H s
Vector 257 Occ=0.000000D+00 E= 3.288948D+00
MO Center= 1.5D+00, 6.9D-02, -1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.896891 2 C s 184 -5.086611 7 C s
130 4.271215 5 C s 242 -3.787932 9 C s
217 3.682988 8 C s 126 3.581498 5 C s
10 -3.064738 1 O s 127 2.618810 5 C px
272 2.554627 10 C px 246 -2.495223 9 C s
Vector 258 Occ=0.000000D+00 E= 3.290233D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.869965 8 C dxz 223 0.843426 8 C dxz
39 0.802684 2 C s 184 -0.682569 7 C s
254 -0.671249 9 C dyz 165 0.647935 6 C dxz
200 0.642367 7 C dxz 130 0.582074 5 C s
136 0.557136 5 C dxz 289 -0.556528 10 C dyz
Vector 259 Occ=0.000000D+00 E= 3.313982D+00
MO Center= 6.4D-01, 3.0D-01, -1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.903614 3 C dyz 138 0.866162 5 C dyz
225 -0.840023 8 C dyz 57 0.661076 2 C dyz
167 -0.638986 6 C dyz 173 0.608519 6 C dyz
289 0.573113 10 C dyz 144 -0.561287 5 C dyz
202 -0.523761 7 C dyz 260 -0.476508 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323476D+00
MO Center= 4.4D-01, 7.6D-02, 1.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.254012 1 O s 242 -5.172789 9 C s
126 3.600786 5 C s 39 -3.379134 2 C s
184 3.032972 7 C s 70 -2.962177 3 C py
246 2.972775 9 C s 14 -2.856559 1 O s
215 -2.295220 8 C py 69 -2.239134 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355173D+00
MO Center= 5.3D-01, 1.4D-01, -8.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.073897 3 C dxz 84 -0.798680 3 C dxz
194 -0.779948 7 C dxz 281 0.716916 10 C dxz
42 -0.642897 2 C pz 136 -0.645231 5 C dxz
252 -0.601941 9 C dxz 283 -0.601255 10 C dyz
287 -0.541757 10 C dxz 142 0.530162 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364404D+00
MO Center= 1.1D+00, 2.0D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.231479 1 O s 43 2.841130 2 C s
155 -2.200237 6 C s 131 2.151638 5 C px
14 -1.536774 1 O s 247 1.465346 9 C px
40 1.384087 2 C px 332 1.216720 15 H s
186 -1.193970 7 C py 72 1.179259 3 C s
Vector 263 Occ=0.000000D+00 E= 3.377669D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.501040 10 C s 155 -6.709508 6 C s
128 5.467913 5 C py 188 3.828435 7 C s
157 3.744063 6 C py 273 3.423956 10 C py
186 -3.070173 7 C py 246 -3.005154 9 C s
190 -2.810619 7 C py 243 2.683270 9 C px
Vector 264 Occ=0.000000D+00 E= 3.399085D+00
MO Center= -4.2D-01, -1.8D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.090850 10 C s 217 -1.632417 8 C s
130 -1.513452 5 C s 131 -1.255544 5 C px
127 -1.156362 5 C px 242 -1.062588 9 C s
273 0.997846 10 C py 57 -0.962108 2 C dyz
80 -0.951987 3 C dyz 167 -0.894694 6 C dyz
Vector 265 Occ=0.000000D+00 E= 3.399644D+00
MO Center= 1.1D+00, 1.5D-01, -8.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.487011 10 C s 217 -5.124655 8 C s
130 -4.853340 5 C s 131 -4.316543 5 C px
127 -3.611942 5 C px 242 -3.448903 9 C s
39 -2.857047 2 C s 155 2.843570 6 C s
273 2.764456 10 C py 246 2.658921 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403195D+00
MO Center= 1.4D+00, 4.3D-01, -9.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.827973 5 C s 217 3.698258 8 C s
43 -3.394838 2 C s 213 -3.394599 8 C s
127 3.282425 5 C px 273 -3.209778 10 C py
218 -3.054770 8 C px 130 3.000777 5 C s
342 2.681530 16 H s 322 -2.563107 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438335D+00
MO Center= 9.5D-02, 6.6D-02, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.730306 9 C s 213 -4.182439 8 C s
43 3.851421 2 C s 130 -3.511607 5 C s
10 3.381369 1 O s 244 2.695478 9 C py
362 -2.668928 18 H s 161 -2.206549 6 C py
312 -2.161981 13 H s 156 2.138745 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453671D+00
MO Center= -5.9D-02, -2.2D-01, 5.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.156493 3 C dyz 78 1.145060 3 C dxz
84 -1.140414 3 C dxz 42 -1.022145 2 C pz
129 1.019678 5 C pz 38 -0.835168 2 C pz
283 0.791527 10 C dyz 302 -0.793222 12 H s
80 0.750711 3 C dyz 281 -0.694959 10 C dxz
Vector 269 Occ=0.000000D+00 E= 3.466601D+00
MO Center= -4.1D-01, -7.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.429184 8 C s 43 -7.067647 2 C s
39 -6.588175 2 C s 68 6.048495 3 C s
130 5.634113 5 C s 155 -3.989084 6 C s
276 -3.683259 10 C px 70 -3.561952 3 C py
188 -3.469028 7 C s 41 -3.033784 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493298D+00
MO Center= 9.1D-01, -4.5D-02, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.810001 7 C s 213 -7.279397 8 C s
271 -6.554186 10 C s 126 4.934938 5 C s
39 4.406215 2 C s 68 -4.344218 3 C s
352 4.048955 17 H s 257 3.956679 9 C dxy
322 -3.587782 14 H s 242 3.487350 9 C s
Vector 271 Occ=0.000000D+00 E= 3.499541D+00
MO Center= 1.0D+00, 7.8D-02, -5.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.260429 5 C s 246 -4.218762 9 C s
72 3.972739 3 C s 127 3.502918 5 C px
271 -3.434603 10 C s 188 -3.057909 7 C s
217 3.011984 8 C s 242 2.850349 9 C s
131 2.737010 5 C px 277 -2.615488 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533597D+00
MO Center= 9.2D-01, 2.1D-01, -4.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.135095 2 C pz 57 -1.094182 2 C dyz
302 0.962421 12 H s 312 -0.964276 13 H s
260 0.815362 9 C dyz 171 0.794575 6 C dxz
165 -0.755144 6 C dxz 254 -0.741008 9 C dyz
158 0.658124 6 C pz 245 0.648289 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.538150D+00
MO Center= 1.3D+00, 2.5D-01, -8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.875641 7 C dyz 57 0.796443 2 C dyz
281 0.793382 10 C dxz 196 -0.788439 7 C dyz
86 0.710076 3 C dyz 55 0.700684 2 C dxz
287 -0.678097 10 C dxz 194 0.642669 7 C dxz
252 0.607303 9 C dxz 229 -0.598707 8 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546068D+00
MO Center= 6.6D-01, 6.5D-02, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.541677 10 C s 126 -5.158172 5 C s
128 4.692076 5 C py 242 -4.435264 9 C s
10 3.946952 1 O s 184 -3.749477 7 C s
68 3.716351 3 C s 352 -3.443296 17 H s
213 3.206345 8 C s 267 -3.166588 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563127D+00
MO Center= 4.7D-01, -3.8D-01, -3.7D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.102837 2 C pz 312 -2.002966 13 H s
302 1.981326 12 H s 57 -1.574092 2 C dyz
42 1.402002 2 C pz 260 -0.922883 9 C dyz
254 0.821685 9 C dyz 34 -0.811677 2 C pz
310 0.755701 12 H pz 231 -0.731751 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575858D+00
MO Center= 3.6D-01, 1.1D-01, 7.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.617060 9 C s 126 5.272075 5 C s
213 -4.983316 8 C s 155 -4.921463 6 C s
43 -4.442065 2 C s 332 3.830653 15 H s
271 -3.706461 10 C s 131 -3.620582 5 C px
72 -3.116557 3 C s 180 -3.096460 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587161D+00
MO Center= 8.0D-01, 6.9D-02, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.444304 13 H s 144 1.409668 5 C dyz
302 1.351038 12 H s 38 1.217981 2 C pz
138 -1.166498 5 C dyz 258 0.978131 9 C dxz
57 -0.936386 2 C dyz 42 0.881240 2 C pz
252 -0.859161 9 C dxz 229 -0.648152 8 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606629D+00
MO Center= 7.4D-01, 3.8D-01, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.622878 6 C s 128 -7.842037 5 C py
97 -5.430940 4 O s 126 -4.334749 5 C s
170 4.269614 6 C dxy 184 -4.157907 7 C s
362 3.706784 18 H s 70 3.643732 3 C py
271 -3.172778 10 C s 157 -3.034326 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615272D+00
MO Center= 1.0D+00, 1.2D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.635178 5 C s 213 4.616920 8 C s
184 -4.531968 7 C s 271 -3.996193 10 C s
39 3.804687 2 C s 128 -2.831939 5 C py
70 2.723827 3 C py 83 2.621155 3 C dxy
40 2.272660 2 C px 285 -2.253519 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.617844D+00
MO Center= 4.2D-01, 2.0D-01, 2.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.653629 13 H s 302 1.525335 12 H s
57 -1.399734 2 C dyz 38 1.372796 2 C pz
84 -1.250930 3 C dxz 55 1.194868 2 C dxz
142 -1.112967 5 C dxz 42 1.059786 2 C pz
229 0.905439 8 C dxz 136 0.867171 5 C dxz
Vector 281 Occ=0.000000D+00 E= 3.629799D+00
MO Center= -7.2D-01, -5.1D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.883941 2 C dxz 42 2.247418 2 C pz
302 1.954191 12 H s 312 -1.918232 13 H s
38 1.605295 2 C pz 86 1.593116 3 C dyz
49 -1.155235 2 C dxz 71 -0.823824 3 C pz
129 0.748060 5 C pz 200 0.723305 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.671739D+00
MO Center= -7.7D-01, -8.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.476673 10 C s 155 3.575983 6 C s
332 -3.307508 15 H s 242 -3.154425 9 C s
342 3.125856 16 H s 201 2.795242 7 C dyy
227 -2.705110 8 C dxx 14 2.559488 1 O s
257 -2.523787 9 C dxy 127 -2.491857 5 C px
Vector 283 Occ=0.000000D+00 E= 3.703757D+00
MO Center= 1.1D+00, 3.0D-01, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.612156 8 C s 217 -5.732814 8 C s
242 -5.480732 9 C s 39 -5.137060 2 C s
184 -3.862336 7 C s 155 3.575008 6 C s
271 3.581791 10 C s 130 -3.449243 5 C s
126 -3.039744 5 C s 244 -2.862099 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713593D+00
MO Center= 8.9D-01, 2.7D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.377259 5 C dxz 289 -1.714896 10 C dyz
202 -1.416180 7 C dyz 229 1.355108 8 C dxz
173 1.284177 6 C dyz 136 -1.244468 5 C dxz
171 -1.208915 6 C dxz 258 -1.125019 9 C dxz
274 -1.010025 10 C pz 158 -0.964818 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.723814D+00
MO Center= 5.0D-01, -7.8D-02, -4.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.957829 3 C s 217 4.809128 8 C s
155 -3.780816 6 C s 246 3.444425 9 C s
199 -2.943970 7 C dxy 127 2.928670 5 C px
72 -2.388826 3 C s 184 2.343061 7 C s
126 2.228255 5 C s 188 -2.222345 7 C s
Vector 286 Occ=0.000000D+00 E= 3.744785D+00
MO Center= -4.7D-01, -4.0D-01, 8.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.053045 2 C s 68 6.690804 3 C s
155 -6.503485 6 C s 184 5.850428 7 C s
213 -5.810160 8 C s 242 5.643736 9 C s
127 5.516696 5 C px 271 -4.719903 10 C s
69 3.516049 3 C px 159 -3.222916 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750974D+00
MO Center= 1.1D+00, 3.3D-01, -6.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.950468 5 C dyz 287 -1.423501 10 C dxz
231 -1.234280 8 C dyz 200 1.220102 7 C dxz
171 1.125969 6 C dxz 138 -1.099182 5 C dyz
260 -1.033356 9 C dyz 173 0.949231 6 C dyz
86 -0.809647 3 C dyz 258 -0.793675 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.766032D+00
MO Center= 3.1D-01, 2.0D-02, 1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.532830 5 C s 184 10.484581 7 C s
155 -10.284202 6 C s 213 -10.167097 8 C s
242 10.017310 9 C s 271 -8.955447 10 C s
257 -7.937749 9 C dxy 43 -6.699795 2 C s
170 5.585675 6 C dxy 186 -5.147902 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779701D+00
MO Center= 7.0D-01, 1.2D-02, -2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.689497 6 C s 68 -5.939023 3 C s
188 -5.594332 7 C s 39 5.279196 2 C s
128 -5.305013 5 C py 219 4.998135 8 C py
246 4.971763 9 C s 184 -4.847445 7 C s
43 4.414612 2 C s 242 -4.372745 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818211D+00
MO Center= -2.7D+00, -1.1D+00, 3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.046951 11 H pz 57 1.002122 2 C dyz
42 -0.715520 2 C pz 46 -0.696128 2 C pz
300 -0.621050 11 H pz 312 0.498213 13 H s
302 -0.467017 12 H s 75 0.415728 3 C pz
314 0.373668 13 H s 304 -0.370169 12 H s
Vector 291 Occ=0.000000D+00 E= 3.844144D+00
MO Center= -8.3D-02, 6.2D-02, 5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.157279 8 C s 68 -5.757274 3 C s
184 -4.317849 7 C s 159 -3.698055 6 C s
242 -3.668583 9 C s 72 -3.650261 3 C s
275 -3.520443 10 C s 213 3.308937 8 C s
155 3.007233 6 C s 276 -2.832112 10 C px
Vector 292 Occ=0.000000D+00 E= 3.866037D+00
MO Center= 2.8D-01, 1.1D-02, 1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.258941 10 C s 126 -15.525306 5 C s
213 13.857910 8 C s 242 -13.804311 9 C s
184 -13.472866 7 C s 155 12.829376 6 C s
127 -9.471203 5 C px 273 7.757625 10 C py
257 6.866234 9 C dxy 214 -6.136077 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901795D+00
MO Center= -7.2D-01, -1.4D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.733021 2 C dyz 367 -0.601419 18 H pz
297 0.564169 11 H pz 42 0.544817 2 C pz
38 -0.538243 2 C pz 370 0.474112 18 H pz
46 0.448180 2 C pz 283 -0.438354 10 C dyz
305 0.423057 12 H px 320 -0.385777 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.937586D+00
MO Center= 2.3D+00, 7.7D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.719297 16 H pz 350 -0.579304 16 H pz
337 0.563822 15 H pz 223 -0.544423 8 C dxz
357 0.494761 17 H pz 229 0.467674 8 C dxz
57 0.456087 2 C dyz 84 0.428456 3 C dxz
340 -0.425218 15 H pz 360 -0.392185 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.950019D+00
MO Center= -3.9D-01, -1.1D+00, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.730369 2 C dyz 306 -0.595055 12 H py
316 0.594192 13 H py 84 0.562862 3 C dxz
51 -0.484892 2 C dyz 287 -0.432617 10 C dxz
38 -0.428674 2 C pz 144 0.430744 5 C dyz
309 0.424911 12 H py 319 -0.413724 13 H py
Vector 296 Occ=0.000000D+00 E= 3.968032D+00
MO Center= 9.9D-01, 4.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.381290 5 C dxy 128 3.120511 5 C py
286 -3.087608 10 C dxy 272 -3.009766 10 C px
157 2.843657 6 C py 201 2.711169 7 C dyy
246 2.577324 9 C s 243 -2.539607 9 C px
242 2.407616 9 C s 172 -2.266259 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977630D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.666737 15 H pz 340 -0.594999 15 H pz
196 -0.585731 7 C dyz 357 -0.586248 17 H pz
202 0.564806 7 C dyz 360 0.518147 17 H pz
144 0.425303 5 C dyz 258 -0.414577 9 C dxz
271 -0.395072 10 C s 254 -0.389128 9 C dyz
Vector 298 Occ=0.000000D+00 E= 3.983758D+00
MO Center= 1.1D-01, -2.7D-01, 3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.218327 10 C s 126 -8.287904 5 C s
39 -4.677321 2 C s 362 4.655962 18 H s
267 -4.456307 10 C s 288 -4.364000 10 C dyy
188 -4.331155 7 C s 130 4.162050 5 C s
83 -4.100143 3 C dxy 242 -3.790353 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991429D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.688306 14 H pz 330 -0.652000 14 H pz
357 0.626847 17 H pz 347 -0.608911 16 H pz
229 -0.603565 8 C dxz 360 -0.601024 17 H pz
350 0.574653 16 H pz 173 0.566001 6 C dyz
171 -0.560319 6 C dxz 223 0.534834 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016771D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.709384 14 H pz 330 -0.662227 14 H pz
337 -0.645060 15 H pz 202 -0.634467 7 C dyz
340 0.635951 15 H pz 187 -0.541443 7 C pz
158 0.528466 6 C pz 347 0.516030 16 H pz
350 -0.509543 16 H pz 216 0.499484 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.043317D+00
MO Center= -1.2D+00, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.809408 6 C s 126 -6.706548 5 C s
130 4.875147 5 C s 68 4.765230 3 C s
184 -4.785370 7 C s 246 -4.717428 9 C s
72 3.898986 3 C s 161 2.756299 6 C py
131 2.615166 5 C px 332 -2.544135 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073240D+00
MO Center= 1.1D+00, 4.0D-01, -7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.439544 2 C s 213 -3.562109 8 C s
170 3.424476 6 C dxy 342 -3.409883 16 H s
209 3.127390 8 C s 227 2.780192 8 C dxx
322 2.731036 14 H s 74 2.509335 3 C py
199 2.321272 7 C dxy 73 2.273470 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074405D+00
MO Center= -1.6D-01, -1.7D+00, 5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -0.892685 10 C dyz 43 0.857566 2 C s
367 0.846936 18 H pz 370 -0.846903 18 H pz
213 -0.665155 8 C s 283 0.612190 10 C dyz
170 0.606055 6 C dxy 342 -0.586865 16 H s
305 0.549928 12 H px 209 0.546832 8 C s
Vector 304 Occ=0.000000D+00 E= 4.085045D+00
MO Center= 1.5D+00, 4.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.802323 9 C dxy 184 3.603748 7 C s
352 -3.466989 17 H s 332 3.036586 15 H s
201 -2.956176 7 C dyy 141 2.605474 5 C dxy
180 -2.597479 7 C s 155 2.405242 6 C s
238 2.374346 9 C s 271 -2.370268 10 C s
Vector 305 Occ=0.000000D+00 E= 4.113532D+00
MO Center= 6.9D-01, -1.9D-02, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.900410 5 C s 213 -11.540391 8 C s
155 -11.111037 6 C s 184 10.124192 7 C s
242 9.813096 9 C s 271 -7.280844 10 C s
227 5.502421 8 C dxx 342 -5.259526 16 H s
209 4.640529 8 C s 201 -4.021230 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133257D+00
MO Center= 1.1D+00, 3.0D-01, -6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.373382 6 C s 271 -6.344994 10 C s
184 -5.309957 7 C s 362 -4.095302 18 H s
288 3.683028 10 C dyy 322 3.508598 14 H s
242 3.247488 9 C s 128 -2.954488 5 C py
267 2.525402 10 C s 170 2.383756 6 C dxy
Vector 307 Occ=0.000000D+00 E= 4.140052D+00
MO Center= 7.4D-01, 8.8D-02, -2.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.642468 5 C dxx 126 -4.549344 5 C s
155 4.211084 6 C s 122 4.162791 5 C s
130 3.705508 5 C s 72 3.685884 3 C s
322 3.307440 14 H s 151 -3.183846 6 C s
172 -3.136431 6 C dyy 64 -3.090748 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156482D+00
MO Center= 7.9D-01, 6.8D-01, -3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.348433 9 C s 213 6.876621 8 C s
184 -5.620751 7 C s 271 5.479888 10 C s
126 -3.941987 5 C s 238 3.672086 9 C s
246 -2.975782 9 C s 43 2.952176 2 C s
352 -2.957133 17 H s 243 2.696285 9 C px
Vector 309 Occ=0.000000D+00 E= 4.205705D+00
MO Center= 1.3D+00, 6.3D-01, -8.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.684662 7 C s 242 9.058034 9 C s
271 -8.449347 10 C s 213 -7.038068 8 C s
155 -6.958772 6 C s 217 6.945354 8 C s
130 5.698548 5 C s 180 -4.529211 7 C s
131 3.788888 5 C px 267 3.720709 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216694D+00
MO Center= -2.4D+00, -8.1D-01, 2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.994495 6 C s 271 1.929525 10 C s
217 -1.885230 8 C s 69 -1.810411 3 C px
68 1.794424 3 C s 140 1.701914 5 C dxx
275 1.546179 10 C s 188 -1.515814 7 C s
41 -1.507734 2 C py 288 -1.498750 10 C dyy
Vector 311 Occ=0.000000D+00 E= 4.233068D+00
MO Center= 1.4D+00, 2.1D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.241415 8 C s 126 -4.135883 5 C s
217 -4.110558 8 C s 72 3.005797 3 C s
272 -2.686013 10 C px 97 2.496111 4 O s
185 -2.412787 7 C px 130 2.120629 5 C s
184 -2.096713 7 C s 198 2.040640 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.237641D+00
MO Center= -2.0D-02, -8.2D-02, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.646437 9 C s 213 -2.886755 8 C s
217 2.769320 8 C s 215 2.582230 8 C py
244 2.533041 9 C py 246 -2.429959 9 C s
257 -2.137281 9 C dxy 43 2.063499 2 C s
159 -1.947445 6 C s 275 -1.830765 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261537D+00
MO Center= -1.4D-01, -1.7D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.775561 9 C s 39 3.739745 2 C s
215 3.758009 8 C py 244 3.018272 9 C py
185 -2.771434 7 C px 155 -2.671034 6 C s
246 -2.228012 9 C s 273 -1.888761 10 C py
217 1.858876 8 C s 40 1.799510 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291775D+00
MO Center= -4.5D-01, -1.1D+00, 8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.568180 8 C s 40 5.291478 2 C px
126 4.157562 5 C s 69 -4.031276 3 C px
10 3.780979 1 O s 242 3.608803 9 C s
215 2.832559 8 C py 185 -2.670660 7 C px
97 -2.596338 4 O s 246 -2.560559 9 C s
Vector 315 Occ=0.000000D+00 E= 4.358618D+00
MO Center= 9.8D-01, 4.2D-01, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.237528 5 C s 209 4.127748 8 C s
242 3.962308 9 C s 39 3.912693 2 C s
238 -3.891222 9 C s 342 -3.718239 16 H s
230 3.612484 8 C dyy 130 -3.558235 5 C s
180 -3.454971 7 C s 213 -3.433834 8 C s
Vector 316 Occ=0.000000D+00 E= 4.399069D+00
MO Center= 9.3D-04, -8.8D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.710092 5 C py 43 7.182845 2 C s
272 -7.005622 10 C px 243 -4.867158 9 C px
185 4.779549 7 C px 215 -4.621782 8 C py
156 3.996706 6 C px 242 3.748209 9 C s
157 3.677930 6 C py 188 -3.483503 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413464D+00
MO Center= 4.6D-01, -3.5D-01, -1.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.917895 5 C py 272 -4.852070 10 C px
157 4.363818 6 C py 185 4.194141 7 C px
215 -3.921157 8 C py 156 3.872471 6 C px
141 3.502021 5 C dxy 243 -3.376577 9 C px
246 2.668115 9 C s 83 2.577976 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475141D+00
MO Center= 1.5D+00, 3.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.146353 17 H s 362 -6.713587 18 H s
170 6.632662 6 C dxy 257 5.792732 9 C dxy
288 5.630211 10 C dyy 322 5.167559 14 H s
184 4.627996 7 C s 155 -4.560195 6 C s
332 -4.495360 15 H s 188 -3.674247 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521221D+00
MO Center= 5.7D-01, 3.5D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.644060 5 C s 213 -5.282140 8 C s
180 -5.157399 7 C s 122 -4.812106 5 C s
230 4.685664 8 C dyy 151 4.585560 6 C s
209 4.585512 8 C s 238 -4.525147 9 C s
322 -4.511587 14 H s 143 -4.463762 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593132D+00
MO Center= 6.0D-01, -3.7D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.625379 10 C s 126 -7.134001 5 C s
155 6.952331 6 C s 342 5.760330 16 H s
143 5.728291 5 C dyy 242 -5.469443 9 C s
170 -5.412878 6 C dxy 68 -5.321789 3 C s
227 -4.831542 8 C dxx 130 4.600677 5 C s
Vector 321 Occ=0.000000D+00 E= 4.691500D+00
MO Center= 1.4D+00, 9.0D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.809655 7 C s 362 2.732981 18 H s
246 -2.114837 9 C s 271 -1.953101 10 C s
288 -1.913119 10 C dyy 332 -1.646931 15 H s
277 1.576220 10 C py 333 -1.491845 15 H s
131 1.484082 5 C px 188 1.407743 7 C s
Vector 322 Occ=0.000000D+00 E= 4.700508D+00
MO Center= 2.0D+00, -6.2D-04, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.304460 5 C s 131 3.407417 5 C px
242 2.558575 9 C s 217 2.455667 8 C s
213 2.321205 8 C s 72 2.309601 3 C s
170 2.194393 6 C dxy 246 -2.202139 9 C s
322 2.157270 14 H s 188 -2.122280 7 C s
Vector 323 Occ=0.000000D+00 E= 4.780673D+00
MO Center= -1.2D-01, -6.0D-01, 5.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.101341 2 C s 131 3.679517 5 C px
155 3.474350 6 C s 159 -3.018845 6 C s
74 2.927396 3 C py 271 2.672974 10 C s
73 2.649285 3 C px 246 -2.576865 9 C s
217 2.506867 8 C s 170 -2.421876 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959235D+00
MO Center= 1.8D-01, -6.8D-02, 3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.053566 5 C s 43 -3.799221 2 C s
188 -3.511596 7 C s 217 3.366712 8 C s
72 2.877311 3 C s 131 2.544589 5 C px
123 -2.321097 5 C px 126 2.124741 5 C s
73 -1.875700 3 C px 122 -1.844038 5 C s
Vector 325 Occ=0.000000D+00 E= 5.015268D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.276893 2 C pz 51 -1.110886 2 C dyz
49 0.841047 2 C dxz 307 0.697339 12 H pz
302 0.681788 12 H s 312 -0.681364 13 H s
303 -0.627632 12 H s 313 0.624196 13 H s
317 0.626342 13 H pz 96 0.487614 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042863D+00
MO Center= -2.4D+00, -1.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.266743 4 O pz 92 -1.016324 4 O pz
9 0.913559 1 O pz 100 -0.858339 4 O pz
5 -0.739238 1 O pz 13 -0.650461 1 O pz
133 0.639036 5 C pz 75 -0.534977 3 C pz
104 0.498428 4 O pz 314 0.474587 13 H s
Vector 327 Occ=0.000000D+00 E= 5.090690D+00
MO Center= 1.9D+00, 8.3D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.920783 5 C py 286 -1.842629 10 C dxy
141 1.709394 5 C dxy 182 1.559476 7 C py
211 1.536176 8 C py 180 -1.474572 7 C s
124 1.460556 5 C py 228 -1.458710 8 C dxy
155 -1.389546 6 C s 153 1.330046 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105238D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.072484 9 C py 259 -1.909258 9 C dyy
352 1.852595 17 H s 217 -1.777953 8 C s
209 1.719157 8 C s 246 1.706842 9 C s
257 1.712352 9 C dxy 275 1.704368 10 C s
43 -1.670693 2 C s 362 -1.663440 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113618D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.667240 2 C pz 9 -1.257700 1 O pz
75 -1.009305 3 C pz 304 1.012124 12 H s
314 -1.004927 13 H s 5 0.984304 1 O pz
13 0.975562 1 O pz 96 0.834653 4 O pz
302 -0.663626 12 H s 312 0.663443 13 H s
Vector 330 Occ=0.000000D+00 E= 5.145038D+00
MO Center= 1.2D+00, 1.7D-02, -7.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.603473 2 C s 130 -2.926507 5 C s
74 2.691815 3 C py 332 2.591357 15 H s
201 -2.515923 7 C dyy 188 2.051788 7 C s
277 1.891625 10 C py 73 1.852799 3 C px
151 1.844618 6 C s 172 1.781761 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239674D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.071463 8 C dxx 257 4.760305 9 C dxy
201 -4.557008 7 C dyy 342 -4.218338 16 H s
170 -3.785255 6 C dxy 352 3.789117 17 H s
332 3.609720 15 H s 68 -3.500028 3 C s
288 3.380970 10 C dyy 180 -3.051494 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292427D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.666289 7 C px 199 -2.465835 7 C dxy
228 2.474357 8 C dxy 124 2.390490 5 C py
211 -2.401324 8 C py 141 2.234401 5 C dxy
152 2.207902 6 C px 268 -2.134168 10 C px
188 -2.042279 7 C s 246 2.023225 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399780D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.470331 5 C dxy 43 4.157230 2 C s
130 -3.367902 5 C s 74 2.554122 3 C py
69 -2.467015 3 C px 127 -2.164508 5 C px
288 2.171057 10 C dyy 267 2.123430 10 C s
83 2.108455 3 C dxy 73 2.038633 3 C px
Vector 334 Occ=0.000000D+00 E= 5.804098D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.430267 2 C s 70 2.961162 3 C py
43 2.669591 2 C s 127 2.149637 5 C px
82 2.092061 3 C dxx 271 -1.819920 10 C s
74 1.704227 3 C py 69 1.656824 3 C px
68 -1.440251 3 C s 36 1.312692 2 C px
Vector 335 Occ=0.000000D+00 E= 5.985128D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.986777 8 C s 292 1.809242 11 H s
72 -1.623108 3 C s 8 -1.558820 1 O py
7 1.177121 1 O px 126 -1.160318 5 C s
127 1.121174 5 C px 39 1.107616 2 C s
160 -1.088627 6 C px 130 -1.069243 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277484D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.713636 3 C dxy 143 2.384163 5 C dyy
65 2.369620 3 C px 155 2.084533 6 C s
66 -1.725817 3 C py 95 -1.716647 4 O py
170 -1.655897 6 C dxy 94 1.646671 4 O px
217 1.637087 8 C s 257 1.591015 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806476D+00
MO Center= -2.1D+00, 7.2D-01, 2.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.386705 4 O dxz 109 1.356461 4 O dyz
113 -0.741439 4 O dxz 115 -0.726034 4 O dyz
84 0.452053 3 C dxz 86 0.451752 3 C dyz
57 0.434817 2 C dyz 142 0.349490 5 C dxz
22 0.144461 1 O dyz 289 -0.143159 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938590D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.938780 1 O dyz 28 -1.194817 1 O dyz
57 0.569452 2 C dyz 55 -0.407622 2 C dxz
20 0.350316 1 O dxz 312 0.319888 13 H s
302 -0.317433 12 H s 13 -0.271369 1 O pz
300 0.258446 11 H pz 109 -0.230810 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.942011D+00
MO Center= -2.2D+00, 5.2D-01, 2.7D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.654264 3 C dxy 39 1.608442 2 C s
217 -1.185628 8 C s 106 1.059217 4 O dxy
110 -0.892708 4 O dzz 141 0.825050 5 C dxy
112 -0.753888 4 O dxy 127 0.737120 5 C px
69 0.721979 3 C px 35 -0.714205 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989424D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.292312 1 O dxz 109 -1.045559 4 O dyz
107 1.004055 4 O dxz 26 -0.842518 1 O dxz
115 0.735741 4 O dyz 113 -0.701455 4 O dxz
42 0.492615 2 C pz 57 -0.460342 2 C dyz
84 -0.390300 3 C dxz 86 0.387174 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093059D+00
MO Center= -2.6D+00, -5.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.452590 1 O dxz 26 -1.080306 1 O dxz
109 0.978938 4 O dyz 107 -0.944766 4 O dxz
55 -0.848974 2 C dxz 115 -0.759662 4 O dyz
113 0.732633 4 O dxz 84 0.616125 3 C dxz
86 -0.610441 3 C dyz 100 0.434467 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.204913D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.759947 1 O s 43 -2.587688 2 C s
130 1.743685 5 C s 19 -1.396086 1 O dxy
217 1.319837 8 C s 12 1.295122 1 O py
74 -1.253064 3 C py 292 -1.211042 11 H s
40 1.168258 2 C px 25 1.122172 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287136D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.188118 1 O s 97 2.796928 4 O s
39 -2.423840 2 C s 130 2.378503 5 C s
70 -2.358420 3 C py 271 2.214846 10 C s
188 -1.960579 7 C s 128 1.948906 5 C py
68 1.816152 3 C s 72 1.616194 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329431D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.935789 4 O s 271 2.908594 10 C s
10 -2.628355 1 O s 85 -2.615401 3 C dyy
70 -2.142220 3 C py 98 2.106079 4 O px
35 1.919414 2 C s 39 -1.874601 2 C s
128 1.871614 5 C py 126 -1.685052 5 C s
Vector 345 Occ=0.000000D+00 E= 7.360160D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.219372 4 O s 82 -2.713468 3 C dxx
141 2.333379 5 C dxy 126 -2.238734 5 C s
43 -2.111514 2 C s 99 -2.116017 4 O py
74 -1.592760 3 C py 130 1.584026 5 C s
170 1.567992 6 C dxy 83 1.508390 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498297D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.331156 2 C s 246 -2.583562 9 C s
74 2.512103 3 C py 72 2.465804 3 C s
217 -2.414769 8 C s 73 2.254310 3 C px
97 -2.187697 4 O s 276 2.120802 10 C px
292 1.830092 11 H s 131 1.690223 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557479D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.384808 8 C s 180 3.056633 7 C s
238 3.058651 9 C s 151 2.983147 6 C s
267 2.891551 10 C s 122 2.337558 5 C s
213 2.288832 8 C s 126 2.032810 5 C s
130 -2.017309 5 C s 242 1.858087 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689478D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.645049 6 C s 238 -3.655568 9 C s
180 3.406797 7 C s 267 -3.329482 10 C s
242 -2.778502 9 C s 184 2.650034 7 C s
155 2.462074 6 C s 271 -2.349441 10 C s
168 -1.665320 6 C dzz 166 -1.654799 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701520D+00
MO Center= 1.3D+00, 4.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.524704 5 C s 209 -3.686628 8 C s
126 3.310598 5 C s 213 -3.088287 8 C s
267 2.546791 10 C s 217 -2.149241 8 C s
139 -2.053067 5 C dzz 134 -2.021544 5 C dxx
137 -2.009400 5 C dyy 180 -1.986601 7 C s
Vector 350 Occ=0.000000D+00 E= 8.828194D+00
MO Center= -1.6D+00, -1.5D+00, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.065078 2 C s 35 5.490482 2 C s
43 4.437031 2 C s 217 4.103779 8 C s
47 -3.140580 2 C dxx 52 -3.152779 2 C dzz
50 -3.129265 2 C dyy 53 -3.088684 2 C dxx
58 -3.070680 2 C dzz 56 -2.961493 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.845326D+00
MO Center= -1.0D+00, -7.5D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.285142 3 C s 64 5.962959 3 C s
79 -2.952570 3 C dyy 76 -2.931913 3 C dxx
81 -2.934510 3 C dzz 85 -2.535621 3 C dyy
87 -2.441463 3 C dzz 82 -2.418066 3 C dxx
72 -1.998571 3 C s 246 1.708259 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939813D+00
MO Center= 1.6D+00, 4.3D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.363104 9 C s 155 5.602910 6 C s
246 -5.302946 9 C s 271 -3.874494 10 C s
184 -3.187203 7 C s 217 3.183278 8 C s
238 3.195093 9 C s 151 2.999315 6 C s
275 -2.917910 10 C s 213 -2.876158 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946017D+00
MO Center= 1.4D+00, 5.5D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.765572 8 C s 130 6.993542 5 C s
188 -6.262297 7 C s 213 -5.545881 8 C s
126 -5.365172 5 C s 184 5.275823 7 C s
159 -4.381084 6 C s 271 4.348776 10 C s
68 4.088139 3 C s 275 -3.668439 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054642D+00
MO Center= 1.3D+00, 5.0D-01, -8.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.200895 5 C s 155 -6.899726 6 C s
271 -6.503100 10 C s 184 6.272214 7 C s
242 6.038886 9 C s 213 -5.645607 8 C s
217 2.505276 8 C s 68 -2.476951 3 C s
151 -2.407461 6 C s 122 2.298605 5 C s
Vector 355 Occ=0.000000D+00 E= 1.779466D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.005858 1 O s 10 6.001467 1 O s
43 3.877903 2 C s 97 -3.207622 4 O s
14 -3.184908 1 O s 18 -3.032128 1 O dxx
93 -3.044648 4 O s 21 -3.022788 1 O dyy
23 -3.033767 1 O dzz 130 -2.705794 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784051D+01
MO Center= -2.3D+00, 3.4D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.071636 4 O s 93 6.857299 4 O s
43 3.818742 2 C s 6 3.196528 1 O s
105 -3.037935 4 O dxx 108 -3.035952 4 O dyy
110 -3.028464 4 O dzz 116 -2.639499 4 O dzz
111 -2.581154 4 O dxx 114 -2.577153 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455837D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.853631 9 C s 180 2.790658 7 C s
209 2.759277 8 C s 184 2.740260 7 C s
238 2.748163 9 C s 151 2.669734 6 C s
39 2.531121 2 C s 267 2.361669 10 C s
72 -2.278543 3 C s 155 2.229085 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561291D+01
MO Center= 1.2D-01, -2.9D-01, 3.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.736501 8 C s 39 6.390060 2 C s
213 -5.358990 8 C s 68 4.951200 3 C s
159 -4.316590 6 C s 43 4.201653 2 C s
35 3.521640 2 C s 209 -3.432586 8 C s
131 3.327511 5 C px 64 3.077461 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573412D+01
MO Center= -7.4D-02, -2.6D-01, 5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.051100 2 C s 68 -4.403233 3 C s
155 -4.172777 6 C s 267 2.891337 10 C s
43 2.715855 2 C s 31 -2.697713 2 C s
35 2.686885 2 C s 151 -2.522910 6 C s
53 -2.143201 2 C dxx 58 -2.095505 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581423D+01
MO Center= 2.1D+00, 4.5D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.999728 9 C s 184 -5.899933 7 C s
246 -4.209332 9 C s 238 3.914315 9 C s
155 3.692646 6 C s 180 -3.393921 7 C s
234 -3.330676 9 C s 176 2.823533 7 C s
256 -2.721670 9 C dxx 248 -2.566217 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593764D+01
MO Center= 7.3D-01, -1.2D-01, -2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.551862 8 C s 188 6.130819 7 C s
43 5.959836 2 C s 271 -5.898418 10 C s
130 -5.845301 5 C s 39 5.213260 2 C s
184 -4.355915 7 C s 213 3.973532 8 C s
267 -3.289386 10 C s 74 2.954839 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601923D+01
MO Center= 2.2D-01, 4.7D-01, 2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.519498 8 C s 130 6.452645 5 C s
246 -4.754512 9 C s 213 -4.678732 8 C s
126 -4.385681 5 C s 159 -4.040730 6 C s
275 -4.032920 10 C s 64 -3.834784 3 C s
72 3.661968 3 C s 242 3.629721 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621617D+01
MO Center= 4.1D-01, 2.1D-01, 6.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.922434 5 C s 217 -5.120093 8 C s
68 -4.345475 3 C s 122 4.099594 5 C s
118 -3.045384 5 C s 143 -2.730837 5 C dyy
267 2.718643 10 C s 130 -2.640799 5 C s
151 2.635332 6 C s 85 2.106152 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664229D+01
MO Center= 1.1D+00, 3.7D-01, -6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.271199 5 C s 155 -5.101604 6 C s
271 -4.703245 10 C s 68 -4.031727 3 C s
184 3.835181 7 C s 242 3.745802 9 C s
267 -3.626556 10 C s 180 3.457751 7 C s
151 -3.223538 6 C s 238 3.230215 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747404D+01
MO Center= -3.0D+00, -1.4D+00, 3.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138955 1 O s 6 4.959725 1 O s
43 4.476714 2 C s 2 -4.080325 1 O s
14 -3.592617 1 O s 130 -3.110239 5 C s
97 -2.851077 4 O s 1 2.540717 1 O s
24 -2.389312 1 O dxx 27 -2.354694 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760414D+01
MO Center= -2.3D+00, 4.4D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.402485 4 O s 93 4.801576 4 O s
89 -4.091980 4 O s 43 4.068597 2 C s
88 2.543011 4 O s 116 -2.495507 4 O dzz
111 -2.456430 4 O dxx 114 -2.441683 4 O dyy
105 -2.235572 4 O dxx 108 -2.236839 4 O dyy
center of mass
--------------
x = -0.08155793 y = -0.00001430 z = 0.09197057
moments of inertia (a.u.)
------------------
747.473216388817 -583.182061041311 199.138985623972
-583.182061041311 2051.927295226949 55.114795792879
199.138985623972 55.114795792879 2748.934215138368
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.639750 1.759130 1.759130 -1.878511
1 0 1 0 0.036865 0.848875 0.848875 -1.660885
1 0 0 1 -0.164430 -3.182575 -3.182575 6.200720
2 2 0 0 -46.722690 -571.831311 -571.831311 1096.939932
2 1 1 0 -1.856751 -158.032364 -158.032364 314.207977
2 1 0 1 0.256760 53.975297 53.975297 -107.693835
2 0 2 0 -42.197773 -227.567378 -227.567378 412.936982
2 0 1 1 0.161831 14.993428 14.993428 -29.825024
2 0 0 2 -45.402334 -31.045689 -31.045689 16.689045
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.909011 -3.152812 0.648057 -0.000010 0.000065 -0.000100
2 C -3.276974 -2.995829 0.394268 -0.000249 0.000458 0.000001
3 C -2.398973 -0.255372 0.330271 0.000142 -0.000340 0.000474
4 O -3.994628 1.396856 0.499208 -0.000129 0.000106 -0.000116
5 C 0.334460 0.340272 0.056534 0.000039 0.000028 -0.000250
6 C 1.078544 2.876216 -0.015161 -0.000048 -0.000120 0.000032
7 C 3.608213 3.507320 -0.269764 0.000025 -0.000017 0.000002
8 C 5.426608 1.612562 -0.455843 0.000029 -0.000057 -0.000007
9 C 4.706183 -0.914485 -0.386614 -0.000015 0.000050 -0.000055
10 C 2.172401 -1.550057 -0.130234 -0.000038 0.000046 0.000156
11 H -6.508545 -1.421803 0.717892 0.000103 -0.000207 -0.000048
12 H -2.668275 -3.938898 -1.346350 -0.000053 -0.000091 0.000046
13 H -2.344367 -3.964940 1.969421 0.000096 -0.000015 -0.000075
14 H -0.357178 4.320090 0.130669 0.000070 0.000058 -0.000022
15 H 4.168463 5.471516 -0.324376 -0.000010 0.000024 -0.000011
16 H 7.400067 2.105589 -0.654012 -0.000014 0.000000 0.000030
17 H 6.114782 -2.387109 -0.531844 -0.000028 -0.000015 -0.000027
18 H 1.642875 -3.521445 -0.079543 0.000089 0.000026 -0.000031
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 65.63 |
----------------------------------------
| WALL | 0.04 | 66.25 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -460.26454300 -7.0D-06 0.00024 0.00005 0.00198 0.00752 6051.4
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 1.40174 -0.00010
2 Stretch 1 11 0.97010 -0.00024
3 Stretch 2 3 1.52317 -0.00016
4 Stretch 2 12 1.09600 -0.00001
5 Stretch 2 13 1.09605 -0.00000
6 Stretch 3 4 1.21878 0.00016
7 Stretch 3 5 1.48749 0.00012
8 Stretch 5 6 1.39905 -0.00002
9 Stretch 5 10 1.39870 -0.00001
10 Stretch 6 7 1.38624 0.00001
11 Stretch 6 14 1.08027 -0.00001
12 Stretch 7 8 1.39318 -0.00002
13 Stretch 7 15 1.08125 0.00002
14 Stretch 8 9 1.39102 -0.00006
15 Stretch 8 16 1.08150 -0.00002
16 Stretch 9 10 1.38900 -0.00002
17 Stretch 9 17 1.08111 -0.00001
18 Stretch 10 18 1.08052 -0.00005
19 Bend 1 2 3 111.20123 0.00013
20 Bend 1 2 12 110.21588 -0.00010
21 Bend 1 2 13 110.29221 0.00003
22 Bend 2 1 11 105.82185 -0.00003
23 Bend 2 3 4 118.03690 -0.00002
24 Bend 2 3 5 120.03543 0.00002
25 Bend 3 2 12 108.97677 0.00003
26 Bend 3 2 13 108.96751 -0.00006
27 Bend 3 5 6 118.65786 0.00002
28 Bend 3 5 10 122.10815 0.00003
29 Bend 4 3 5 121.92710 -0.00000
30 Bend 5 6 7 120.36455 0.00001
31 Bend 5 6 14 118.59123 0.00004
32 Bend 5 10 9 120.32925 0.00003
33 Bend 5 10 18 120.55745 0.00003
34 Bend 6 5 10 119.23399 -0.00005
35 Bend 6 7 8 120.03032 0.00000
36 Bend 6 7 15 119.93191 -0.00001
37 Bend 7 6 14 121.04420 -0.00005
38 Bend 7 8 9 120.04762 -0.00002
39 Bend 7 8 16 120.01132 0.00000
40 Bend 8 7 15 120.03776 0.00001
41 Bend 8 9 10 119.99423 0.00002
42 Bend 8 9 17 120.14032 0.00000
43 Bend 9 8 16 119.94106 0.00001
44 Bend 9 10 18 119.11326 -0.00006
45 Bend 10 9 17 119.86545 -0.00003
46 Bend 12 2 13 107.08239 -0.00003
47 Torsion 1 2 3 4 0.04626 0.00001
48 Torsion 1 2 3 5 -179.68372 0.00008
49 Torsion 2 3 5 6 179.52185 -0.00004
50 Torsion 2 3 5 10 -0.47847 -0.00005
51 Torsion 3 2 1 11 0.05025 0.00002
52 Torsion 3 5 6 7 -179.96553 0.00000
53 Torsion 3 5 6 14 -0.00115 -0.00000
54 Torsion 3 5 10 9 179.93118 -0.00001
55 Torsion 3 5 10 18 0.00463 0.00001
56 Torsion 4 3 2 12 121.73709 -0.00002
57 Torsion 4 3 2 13 -121.73389 -0.00007
58 Torsion 4 3 5 6 -0.19734 0.00003
59 Torsion 4 3 5 10 179.80235 0.00003
60 Torsion 5 3 2 12 -57.99288 0.00006
61 Torsion 5 3 2 13 58.53613 0.00001
62 Torsion 5 6 7 8 -0.00323 0.00000
63 Torsion 5 6 7 15 179.97733 -0.00000
64 Torsion 5 10 9 8 0.07190 0.00002
65 Torsion 5 10 9 17 -179.93299 0.00002
66 Torsion 6 5 10 9 -0.06914 -0.00002
67 Torsion 6 5 10 18 -179.99569 0.00001
68 Torsion 6 7 8 9 0.00546 0.00000
69 Torsion 6 7 8 16 -179.98545 0.00000
70 Torsion 7 6 5 10 0.03478 0.00000
71 Torsion 7 8 9 10 -0.03974 -0.00001
72 Torsion 7 8 9 17 179.96516 -0.00001
73 Torsion 8 7 6 14 -179.96673 0.00001
74 Torsion 8 9 10 18 179.99950 -0.00000
75 Torsion 9 8 7 15 -179.97508 0.00001
76 Torsion 10 5 6 14 179.99916 -0.00000
77 Torsion 10 9 8 16 179.95118 -0.00001
78 Torsion 11 1 2 12 -120.91583 -0.00003
79 Torsion 11 1 2 13 121.05612 0.00005
80 Torsion 14 6 7 15 0.01384 0.00000
81 Torsion 15 7 8 16 0.03401 0.00001
82 Torsion 16 8 9 17 -0.04392 -0.00001
83 Torsion 17 9 10 18 -0.00539 -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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57654E-07
Largest S eigenvalue : 5.72113E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.58D-07 1.98D-06 2.80D-06 5.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 6055.7
Time prior to 1st pass: 6055.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2645405758 -9.45D+02 5.24D-05 2.21D-05 6089.8
d= 0,ls=0.0,diis 2 -460.2645442183 -3.64D-06 6.49D-06 3.90D-06 6123.4
d= 0,ls=0.0,diis 3 -460.2645435095 7.09D-07 4.12D-06 1.17D-05 6156.5
Total DFT energy = -460.264543509486
One electron energy = -1584.057775382001
Coulomb energy = 703.113752942467
Exchange-Corr. energy = -63.641648937954
Nuclear repulsion energy = 484.321127868003
Numeric. integr. density = 71.999938325032
Total iterative time = 100.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913972D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463307 4 O s
97 0.043973 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912881D+01
MO Center= -3.1D+00, -1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035665 1 O s 43 0.030646 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028202D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452936 3 C s
68 0.060717 3 C s 64 0.034346 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023710D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452905 2 C s
39 0.078181 2 C s 43 0.053026 2 C s
35 0.030126 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020898D+01
MO Center= 2.1D-01, 1.5D-01, 2.6D-02, r^2= 9.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555247 5 C s 118 0.444576 5 C s
262 0.103915 10 C s 263 0.083245 10 C s
126 0.051383 5 C s 130 -0.041955 5 C s
122 0.036158 5 C s 217 -0.036075 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020744D+01
MO Center= 1.1D+00, -7.9D-01, -6.7D-02, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.554851 10 C s 263 0.444391 10 C s
117 -0.103956 5 C s 118 -0.083231 5 C s
267 0.039901 10 C s 271 0.039565 10 C s
217 0.030234 8 C s 188 -0.028602 7 C s
233 0.027559 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020463D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561908 8 C s 205 0.450207 8 C s
213 0.052637 8 C s 233 0.050859 9 C s
217 -0.050276 8 C s 234 0.040848 9 C s
209 0.037465 8 C s 130 -0.036407 5 C s
175 0.032278 7 C s 176 0.025960 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020139D+01
MO Center= 2.5D+00, -4.7D-01, -2.0D-01, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561957 9 C s 234 0.450211 9 C s
242 0.051007 9 C s 204 -0.050444 8 C s
205 -0.040331 8 C s 238 0.037066 9 C s
217 0.034488 8 C s 262 -0.027611 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020061D+01
MO Center= 6.8D-01, 1.5D+00, -2.0D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540768 6 C s 147 0.433196 6 C s
175 0.162031 7 C s 176 0.129922 7 C s
155 0.041180 6 C s 151 0.038573 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019952D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.540330 7 C s 176 0.432860 7 C s
146 -0.162704 6 C s 147 -0.130213 6 C s
184 0.050269 7 C s 217 0.036377 8 C s
180 0.036118 7 C s 188 -0.033556 7 C s
204 -0.031223 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075251D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.430073 4 O s 97 0.307791 4 O s
64 0.205535 3 C s 6 0.181415 1 O s
89 -0.148432 4 O s 10 0.110189 1 O s
35 0.098437 2 C s 88 -0.096366 4 O s
68 0.094195 3 C s 60 -0.091136 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024005D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475172 1 O s 10 0.314670 1 O s
93 -0.205588 4 O s 2 -0.160246 1 O s
97 -0.150486 4 O s 35 0.128023 2 C s
1 -0.103887 1 O s 291 0.080776 11 H s
89 0.070316 4 O s 36 -0.067758 2 C px
Vector 13 Occ=2.000000D+00 E=-8.862795D-01
MO Center= 1.4D+00, 4.4D-01, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220868 5 C s 267 0.220330 10 C s
151 0.205559 6 C s 209 0.200524 8 C s
238 0.198259 9 C s 180 0.192136 7 C s
126 0.085032 5 C s 118 -0.083856 5 C s
263 -0.080073 10 C s 147 -0.074905 6 C s
Vector 14 Occ=2.000000D+00 E=-7.936814D-01
MO Center= 8.9D-01, 2.6D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260594 5 C s 209 -0.250940 8 C s
180 -0.186122 7 C s 64 0.164381 3 C s
267 0.135237 10 C s 238 -0.124387 9 C s
35 0.114397 2 C s 93 -0.112923 4 O s
97 -0.106324 4 O s 118 -0.097653 5 C s
Vector 15 Occ=2.000000D+00 E=-7.748953D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278821 6 C s 238 -0.271816 9 C s
267 -0.224525 10 C s 180 0.218911 7 C s
242 -0.103777 9 C s 147 -0.103041 6 C s
234 0.101239 9 C s 155 0.096230 6 C s
263 0.082934 10 C s 176 -0.081494 7 C s
Vector 16 Occ=2.000000D+00 E=-7.287041D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342754 2 C s 64 0.178357 3 C s
6 -0.155866 1 O s 209 0.152013 8 C s
31 -0.119646 2 C s 267 -0.117661 10 C s
130 0.109900 5 C s 10 -0.107045 1 O s
66 -0.101246 3 C py 39 0.095912 2 C s
Vector 17 Occ=2.000000D+00 E=-6.489892D-01
MO Center= 7.5D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226659 8 C s 122 0.183917 5 C s
267 -0.172668 10 C s 35 -0.151887 2 C s
64 0.149932 3 C s 180 -0.138655 7 C s
43 0.115420 2 C s 65 0.103374 3 C px
130 -0.103622 5 C s 151 -0.092667 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304692D-01
MO Center= 1.3D+00, 3.8D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225714 9 C s 151 0.220692 6 C s
180 -0.181768 7 C s 267 -0.179623 10 C s
124 0.133364 5 C py 211 -0.127099 8 C py
120 0.094435 5 C py 35 0.093044 2 C s
207 -0.091110 8 C py 268 0.091061 10 C px
Vector 19 Occ=2.000000D+00 E=-5.786590D-01
MO Center= -5.2D-02, -1.5D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234255 3 C s 217 0.139423 8 C s
93 -0.138232 4 O s 123 -0.125094 5 C px
97 -0.123791 4 O s 122 -0.108063 5 C s
37 0.106948 2 C py 238 0.104327 9 C s
153 0.102498 6 C py 7 -0.100951 1 O px
Vector 20 Occ=2.000000D+00 E=-5.499204D-01
MO Center= -1.8D-01, -1.5D-01, 6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214518 2 C s 37 -0.135160 2 C py
74 0.133912 3 C py 8 -0.121856 1 O py
73 0.112418 3 C px 66 0.109569 3 C py
130 -0.104519 5 C s 65 0.098878 3 C px
269 -0.098292 10 C py 362 0.096440 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144345D-01
MO Center= -3.9D-02, 1.5D-01, 4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142984 4 O px 97 -0.139324 4 O s
64 0.135780 3 C s 210 -0.127888 8 C px
151 -0.120285 6 C s 180 0.114400 7 C s
93 -0.111317 4 O s 66 0.108414 3 C py
8 -0.107855 1 O py 98 0.107884 4 O px
Vector 22 Occ=2.000000D+00 E=-4.853067D-01
MO Center= -1.7D+00, -1.2D+00, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243597 2 C pz 34 0.171541 2 C pz
302 -0.153498 12 H s 312 0.152648 13 H s
67 0.145717 3 C pz 42 0.133001 2 C pz
9 0.130676 1 O pz 96 0.117237 4 O pz
13 0.107267 1 O pz 301 -0.106953 12 H s
Vector 23 Occ=2.000000D+00 E=-4.849723D-01
MO Center= -1.0D-01, 1.5D-01, 5.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.223684 2 C s 97 0.165710 4 O s
130 -0.164666 5 C s 95 0.156989 4 O py
65 0.147639 3 C px 93 0.143507 4 O s
74 0.126274 3 C py 91 0.111398 4 O py
99 0.109377 4 O py 72 -0.105721 3 C s
Vector 24 Occ=2.000000D+00 E=-4.754120D-01
MO Center= 2.7D-01, -1.7D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.162895 5 C s 7 0.145485 1 O px
72 0.143312 3 C s 268 -0.136398 10 C px
36 -0.127758 2 C px 124 -0.127303 5 C py
182 0.114658 7 C py 239 0.113569 9 C px
43 -0.112614 2 C s 11 0.106100 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651248D-01
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157596 9 C py 153 0.145507 6 C py
122 -0.141257 5 C s 181 -0.111081 7 C px
236 0.111244 9 C py 211 -0.110078 8 C py
94 0.104361 4 O px 209 0.104119 8 C s
149 0.101759 6 C py 182 -0.099167 7 C py
Vector 26 Occ=2.000000D+00 E=-4.489130D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156867 9 C px 152 0.151123 6 C px
322 -0.132807 14 H s 352 0.129832 17 H s
269 -0.127912 10 C py 182 -0.127135 7 C py
153 -0.124285 6 C py 240 -0.111011 9 C py
235 0.109886 9 C px 148 0.105512 6 C px
Vector 27 Occ=2.000000D+00 E=-4.327269D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172525 1 O px 94 -0.164968 4 O px
95 0.144412 4 O py 97 0.143948 4 O s
130 0.137342 5 C s 11 0.133042 1 O px
36 -0.129804 2 C px 66 -0.124046 3 C py
37 0.118840 2 C py 3 0.117424 1 O px
Vector 28 Occ=2.000000D+00 E=-4.106758D-01
MO Center= -3.6D-01, -6.3D-03, 8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.182090 4 O pz 100 0.154895 4 O pz
125 0.153619 5 C pz 67 0.140234 3 C pz
92 0.124139 4 O pz 38 -0.118932 2 C pz
154 0.114270 6 C pz 270 0.111287 10 C pz
9 -0.100256 1 O pz 121 0.097750 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.877712D-01
MO Center= 1.4D+00, 4.1D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158112 8 C px 152 0.138750 6 C px
181 -0.136260 7 C px 342 0.135825 16 H s
239 -0.134049 9 C px 268 0.133147 10 C px
341 0.117327 16 H s 206 0.110986 8 C px
214 0.100869 8 C px 240 -0.100533 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806697D-01
MO Center= 6.8D-02, 3.9D-01, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247307 4 O pz 100 0.210980 4 O pz
92 0.168498 4 O pz 67 0.138698 3 C pz
212 -0.137409 8 C pz 241 -0.133795 9 C pz
183 -0.123529 7 C pz 270 -0.108677 10 C pz
63 0.094224 3 C pz 154 -0.093223 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717774D-01
MO Center= 8.7D-01, 3.7D-01, -4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136428 8 C py 124 0.127046 5 C py
322 -0.124897 14 H s 182 0.120062 7 C py
153 -0.118457 6 C py 240 0.114735 9 C py
8 0.111934 1 O py 269 -0.110445 10 C py
43 -0.109849 2 C s 352 -0.107694 17 H s
Vector 32 Occ=2.000000D+00 E=-3.565761D-01
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268519 1 O py 12 0.214921 1 O py
4 0.187549 1 O py 10 -0.182879 1 O s
6 -0.136468 1 O s 94 0.134148 4 O px
7 0.131841 1 O px 66 0.132318 3 C py
11 0.120244 1 O px 98 0.117043 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925060D-01
MO Center= -1.1D+00, -6.9D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.298083 1 O pz 13 0.275671 1 O pz
5 0.205111 1 O pz 212 0.128391 8 C pz
125 -0.123468 5 C pz 183 0.123519 7 C pz
303 0.112258 12 H s 313 -0.112195 13 H s
96 0.110897 4 O pz 270 -0.108901 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.845757D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265710 4 O py 99 0.258840 4 O py
94 0.250120 4 O px 98 0.243718 4 O px
91 0.186171 4 O py 90 0.173744 4 O px
37 0.160704 2 C py 130 -0.144042 5 C s
123 0.133376 5 C px 217 -0.124297 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810691D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219450 6 C pz 241 -0.218678 9 C pz
245 -0.181727 9 C pz 158 0.178522 6 C pz
183 0.167026 7 C pz 270 -0.165757 10 C pz
150 0.144191 6 C pz 237 -0.143959 9 C pz
187 0.138838 7 C pz 274 -0.137676 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774609D-01
MO Center= -3.1D-01, -3.8D-01, 7.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254173 1 O pz 13 0.237952 1 O pz
125 0.184862 5 C pz 5 0.175094 1 O pz
212 -0.174056 8 C pz 129 0.147676 5 C pz
216 -0.144822 8 C pz 121 0.119581 5 C pz
208 -0.114407 8 C pz 270 0.112000 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.268565D-02
MO Center= 9.7D-02, 2.7D-01, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.303862 5 C pz 71 0.298372 3 C pz
67 0.236015 3 C pz 216 0.235031 8 C pz
100 -0.224251 4 O pz 162 -0.213642 6 C pz
96 -0.202051 4 O pz 220 0.190928 8 C pz
278 -0.186152 10 C pz 212 0.178781 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.666471D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.476885 10 C pz 249 0.452509 9 C pz
191 -0.395278 7 C pz 162 0.359759 6 C pz
274 -0.314867 10 C pz 245 0.311415 9 C pz
158 0.302419 6 C pz 187 -0.303842 7 C pz
154 0.206784 6 C pz 183 -0.206860 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.631577D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.962743 2 C s 131 4.537101 5 C px
217 3.927872 8 C s 130 3.062230 5 C s
159 -2.329503 6 C s 246 -2.158098 9 C s
354 -1.978445 17 H s 72 1.958759 3 C s
74 1.448921 3 C py 247 1.354034 9 C px
Vector 40 Occ=0.000000D+00 E=-6.863108D-04
MO Center= 1.7D+00, 1.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.126967 2 C s 188 -2.359740 7 C s
344 2.294889 16 H s 334 1.939979 15 H s
218 -1.894600 8 C px 364 -1.728863 18 H s
277 -1.647671 10 C py 159 -1.427050 6 C s
131 1.252462 5 C px 247 1.231685 9 C px
Vector 41 Occ=0.000000D+00 E= 5.769483D-03
MO Center= 8.7D-01, 6.3D-01, -4.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.217685 9 C s 217 3.063261 8 C s
334 -2.465150 15 H s 354 2.344968 17 H s
324 -2.270205 14 H s 130 2.195374 5 C s
275 -2.103891 10 C s 190 1.996329 7 C py
160 -1.852364 6 C px 219 -1.830294 8 C py
Vector 42 Occ=0.000000D+00 E= 1.151774D-02
MO Center= 4.7D-01, 8.8D-02, -2.8D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.016456 12 H s 314 -1.016636 13 H s
220 -0.758064 8 C pz 191 0.563879 7 C pz
46 0.489296 2 C pz 249 0.456082 9 C pz
71 0.401459 3 C pz 216 -0.312049 8 C pz
129 -0.282035 5 C pz 133 -0.265293 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.070997D-02
MO Center= -9.9D-02, -6.4D-02, 5.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.960892 18 H s 130 -3.486683 5 C s
277 3.218046 10 C py 334 3.027839 15 H s
344 -3.023962 16 H s 72 -2.869474 3 C s
246 2.780705 9 C s 218 2.414944 8 C px
131 -2.393671 5 C px 190 -2.251774 7 C py
Vector 44 Occ=0.000000D+00 E= 2.544408D-02
MO Center= -8.4D-02, -1.5D+00, 3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.588200 12 H s 314 -3.583355 13 H s
46 2.369307 2 C pz 75 -1.491965 3 C pz
133 1.020971 5 C pz 249 -0.594415 9 C pz
191 -0.343430 7 C pz 17 -0.246137 1 O pz
104 0.239241 4 O pz 44 0.233324 2 C px
Vector 45 Occ=0.000000D+00 E= 2.721447D-02
MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.113263 5 C s 354 -4.754290 17 H s
324 -4.225832 14 H s 344 4.123353 16 H s
248 -4.094700 9 C py 218 -3.925280 8 C px
161 3.794241 6 C py 217 3.608914 8 C s
246 -3.362515 9 C s 43 -3.222652 2 C s
Vector 46 Occ=0.000000D+00 E= 3.959288D-02
MO Center= -1.9D-01, -1.4D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.019316 9 C s 130 -8.996085 5 C s
72 -8.244152 3 C s 131 -8.106912 5 C px
161 -5.848899 6 C py 159 4.260676 6 C s
43 -4.049158 2 C s 188 3.925346 7 C s
275 3.899615 10 C s 73 -3.370081 3 C px
Vector 47 Occ=0.000000D+00 E= 5.192746D-02
MO Center= 9.9D-01, 1.4D+00, -4.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.054909 8 C s 130 11.937073 5 C s
188 -8.328033 7 C s 190 6.877209 7 C py
159 -6.275267 6 C s 334 -6.283864 15 H s
43 -5.201544 2 C s 218 -4.982258 8 C px
275 -4.999844 10 C s 324 4.967250 14 H s
Vector 48 Occ=0.000000D+00 E= 5.920190D-02
MO Center= 1.5D+00, 5.3D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.557427 13 H s 304 -1.519329 12 H s
133 1.404042 5 C pz 75 -1.145341 3 C pz
220 -0.862441 8 C pz 162 -0.633550 6 C pz
278 -0.626634 10 C pz 249 0.262375 9 C pz
191 -0.243484 7 C pz 187 0.220238 7 C pz
Vector 49 Occ=0.000000D+00 E= 6.192459D-02
MO Center= -4.2D-03, -1.3D+00, 3.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.062149 2 C s 364 7.135748 18 H s
130 -5.776904 5 C s 354 -5.178870 17 H s
188 5.063400 7 C s 277 4.684815 10 C py
248 -4.212266 9 C py 72 -3.638689 3 C s
275 -3.389505 10 C s 74 2.661946 3 C py
Vector 50 Occ=0.000000D+00 E= 7.390949D-02
MO Center= -2.4D-01, -1.0D+00, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.386375 2 C s 131 16.845110 5 C px
246 -9.677798 9 C s 159 -8.807015 6 C s
74 8.361535 3 C py 45 6.349322 2 C py
73 6.180578 3 C px 188 -5.777972 7 C s
72 5.455725 3 C s 130 5.136072 5 C s
Vector 51 Occ=0.000000D+00 E= 7.746381D-02
MO Center= 1.0D+00, 3.8D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.386126 9 C pz 162 -1.357931 6 C pz
133 1.318718 5 C pz 75 -1.029847 3 C pz
304 -0.727238 12 H s 314 0.728870 13 H s
278 -0.673735 10 C pz 46 -0.466111 2 C pz
313 0.230198 13 H s 303 -0.226722 12 H s
Vector 52 Occ=0.000000D+00 E= 9.624216D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.982755 2 C s 131 15.537296 5 C px
217 13.818387 8 C s 130 11.749893 5 C s
159 -10.789614 6 C s 246 -8.935869 9 C s
73 7.512811 3 C px 72 7.341202 3 C s
188 -7.258273 7 C s 277 -5.959052 10 C py
Vector 53 Occ=0.000000D+00 E= 9.922276D-02
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.067377 8 C s 130 8.751186 5 C s
248 -7.971816 9 C py 275 -7.085073 10 C s
276 -4.654546 10 C px 131 4.540110 5 C px
73 -4.488504 3 C px 246 -4.491070 9 C s
160 -4.255613 6 C px 354 -4.157276 17 H s
Vector 54 Occ=0.000000D+00 E= 9.980902D-02
MO Center= 6.6D-01, -3.0D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.192614 5 C pz 304 -2.076247 12 H s
278 -1.944436 10 C pz 191 1.920430 7 C pz
314 1.883791 13 H s 162 -1.721020 6 C pz
75 -1.694831 3 C pz 73 -0.475395 3 C px
217 0.462720 8 C s 276 -0.404226 10 C px
Vector 55 Occ=0.000000D+00 E= 1.035772D-01
MO Center= 9.0D-01, 7.1D-02, -4.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.840330 8 C s 159 -14.802102 6 C s
275 -12.595240 10 C s 130 9.381095 5 C s
218 -9.101488 8 C px 188 -8.827489 7 C s
131 8.011963 5 C px 344 7.413469 16 H s
43 6.655395 2 C s 246 -6.193447 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082226D-01
MO Center= 2.5D+00, 1.2D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.042048 3 C s 188 -6.796965 7 C s
218 -6.588414 8 C px 334 6.343430 15 H s
277 -6.017445 10 C py 130 5.956517 5 C s
43 5.796046 2 C s 344 5.769093 16 H s
190 -5.379707 7 C py 246 -4.864670 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141271D-01
MO Center= 5.1D-02, -1.5D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.502302 2 C pz 314 -2.424377 13 H s
304 2.272014 12 H s 130 1.943695 5 C s
220 1.781304 8 C pz 191 -1.447572 7 C pz
217 1.223535 8 C s 188 -1.148701 7 C s
190 1.117995 7 C py 278 -1.113740 10 C pz
Vector 58 Occ=0.000000D+00 E= 1.145244D-01
MO Center= 2.8D+00, 4.6D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.451801 5 C s 190 9.272345 7 C py
72 8.790000 3 C s 188 -8.559606 7 C s
354 8.425130 17 H s 132 7.701921 5 C py
334 -7.475293 15 H s 246 -7.211208 9 C s
277 -6.983056 10 C py 217 6.817324 8 C s
Vector 59 Occ=0.000000D+00 E= 1.187619D-01
MO Center= 1.1D+00, -1.2D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.379004 7 C s 246 -14.535516 9 C s
219 -11.692368 8 C py 364 9.877909 18 H s
277 8.578528 10 C py 275 -7.242287 10 C s
248 -6.919890 9 C py 324 -6.765554 14 H s
159 5.820022 6 C s 161 5.009038 6 C py
Vector 60 Occ=0.000000D+00 E= 1.263846D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.807461 9 C pz 220 3.635747 8 C pz
278 2.762495 10 C pz 191 -2.404158 7 C pz
162 1.424647 6 C pz 133 -1.356043 5 C pz
75 -0.517953 3 C pz 129 -0.499335 5 C pz
158 0.444428 6 C pz 247 -0.404855 9 C px
Vector 61 Occ=0.000000D+00 E= 1.282692D-01
MO Center= 9.8D-01, 3.7D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.565531 8 C s 188 -13.029726 7 C s
130 11.006664 5 C s 218 -9.154830 8 C px
159 -8.861602 6 C s 190 7.505140 7 C py
43 -7.089032 2 C s 246 6.602467 9 C s
73 -5.509755 3 C px 276 -5.283881 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302904D-01
MO Center= 4.8D-01, -1.1D+00, -8.8D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.417373 5 C s 217 20.394130 8 C s
43 -18.324742 2 C s 246 -14.585815 9 C s
248 -11.468871 9 C py 275 -10.856589 10 C s
218 -10.286026 8 C px 72 9.627497 3 C s
219 -7.957475 8 C py 131 7.726789 5 C px
Vector 63 Occ=0.000000D+00 E= 1.392000D-01
MO Center= 6.5D-02, -5.7D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.290829 12 H s 314 -5.304564 13 H s
133 4.715710 5 C pz 46 4.505060 2 C pz
75 -3.004585 3 C pz 162 -2.616601 6 C pz
191 1.187126 7 C pz 249 -0.873472 9 C pz
217 -0.491273 8 C s 274 -0.401056 10 C pz
Vector 64 Occ=0.000000D+00 E= 1.407518D-01
MO Center= 6.5D-02, 6.9D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.737863 8 C s 275 -14.113685 10 C s
159 -12.862224 6 C s 190 10.273940 7 C py
161 -9.299026 6 C py 72 -8.364541 3 C s
189 -8.398825 7 C px 276 -7.939875 10 C px
73 -6.817167 3 C px 324 5.922842 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486770D-01
MO Center= 3.4D-01, 1.4D+00, 1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.626388 2 C s 246 -21.776379 9 C s
74 16.458075 3 C py 131 15.538509 5 C px
73 14.627162 3 C px 188 13.821387 7 C s
161 13.589765 6 C py 190 -12.507324 7 C py
217 -12.304426 8 C s 324 -9.934915 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569401D-01
MO Center= 1.9D-01, -1.7D-02, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.142572 5 C pz 278 -4.431824 10 C pz
75 -3.257356 3 C pz 314 2.732168 13 H s
304 -2.701361 12 H s 191 -1.736395 7 C pz
249 1.425273 9 C pz 131 1.052384 5 C px
43 0.601766 2 C s 42 0.553888 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.590765D-01
MO Center= -3.9D-01, -4.7D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.501600 2 C pz 304 5.683925 12 H s
314 -5.678027 13 H s 75 -3.880229 3 C pz
162 2.814466 6 C pz 249 1.377082 9 C pz
191 -1.290752 7 C pz 220 -0.706703 8 C pz
44 0.584629 2 C px 73 -0.528524 3 C px
Vector 68 Occ=0.000000D+00 E= 1.624582D-01
MO Center= -6.8D-01, -1.1D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.062055 2 C s 246 -14.992288 9 C s
131 13.239539 5 C px 73 8.917892 3 C px
74 7.728953 3 C py 276 6.648505 10 C px
248 -6.157220 9 C py 354 -6.026895 17 H s
44 5.706452 2 C px 189 5.457703 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659419D-01
MO Center= 1.1D+00, 8.8D-01, -6.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.723309 7 C s 246 -15.734137 9 C s
217 -13.250125 8 C s 43 12.932170 2 C s
219 -12.643625 8 C py 189 9.731021 7 C px
73 7.241818 3 C px 130 -7.015641 5 C s
74 6.089365 3 C py 334 -5.659492 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706657D-01
MO Center= 4.8D-01, -4.6D-02, -4.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.730087 5 C pz 162 -4.091814 6 C pz
191 4.026848 7 C pz 220 -3.947002 8 C pz
278 -3.307479 10 C pz 249 3.280043 9 C pz
313 -1.573055 13 H s 303 1.558291 12 H s
75 -1.341728 3 C pz 314 1.045323 13 H s
Vector 71 Occ=0.000000D+00 E= 1.737137D-01
MO Center= 5.0D-01, 2.3D-01, 1.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.299583 9 C s 217 -22.059506 8 C s
43 -20.309685 2 C s 188 -15.924205 7 C s
275 15.898756 10 C s 74 -13.150358 3 C py
247 11.755838 9 C px 219 10.620645 8 C py
159 10.027691 6 C s 248 8.888208 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784411D-01
MO Center= 3.2D-01, -1.4D+00, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.760872 8 C s 275 -18.044504 10 C s
159 -13.728674 6 C s 364 13.528676 18 H s
248 -12.193436 9 C py 218 -10.008600 8 C px
276 -9.469875 10 C px 277 9.075627 10 C py
130 8.940753 5 C s 354 -7.522584 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868936D-01
MO Center= -4.1D-01, 2.1D-01, 8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.653617 7 C s 130 42.798889 5 C s
72 32.249235 3 C s 43 -17.553821 2 C s
132 16.196002 5 C py 276 15.380503 10 C px
248 13.309619 9 C py 277 -11.302349 10 C py
131 10.616404 5 C px 160 10.621090 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002370D-01
MO Center= 2.5D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.503514 9 C s 188 -28.268857 7 C s
219 27.665410 8 C py 275 26.020139 10 C s
217 -22.558199 8 C s 248 19.957270 9 C py
189 -13.490772 7 C px 247 11.959814 9 C px
130 -11.488290 5 C s 72 -7.391592 3 C s
Vector 75 Occ=0.000000D+00 E= 2.089229D-01
MO Center= 6.8D-01, -9.7D-02, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.381214 5 C s 246 -59.877482 9 C s
72 44.257494 3 C s 131 27.093820 5 C px
43 -25.437023 2 C s 217 25.004294 8 C s
189 22.805140 7 C px 161 22.474673 6 C py
219 -22.260547 8 C py 275 -18.835269 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151335D-01
MO Center= 1.3D+00, 1.2D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.905532 8 C s 159 -23.557758 6 C s
275 -16.494943 10 C s 189 -13.740189 7 C px
72 -12.547246 3 C s 188 -11.733969 7 C s
43 10.564106 2 C s 218 -8.231227 8 C px
246 7.759281 9 C s 190 6.519149 7 C py
Vector 77 Occ=0.000000D+00 E= 2.205925D-01
MO Center= 1.1D-02, -8.3D-01, 1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 5.946166 10 C pz 249 -5.027125 9 C pz
162 4.362507 6 C pz 133 -4.097754 5 C pz
191 -4.086386 7 C pz 220 3.979638 8 C pz
217 -3.502020 8 C s 46 3.452622 2 C pz
314 -2.807723 13 H s 131 -2.793662 5 C px
Vector 78 Occ=0.000000D+00 E= 2.208477D-01
MO Center= -1.0D-01, -2.2D-02, 7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.374098 8 C s 159 -44.690538 6 C s
131 37.303212 5 C px 188 -35.321284 7 C s
43 31.777712 2 C s 130 30.897009 5 C s
275 -29.245678 10 C s 190 15.620394 7 C py
218 -14.511995 8 C px 132 13.944960 5 C py
Vector 79 Occ=0.000000D+00 E= 2.255110D-01
MO Center= -1.7D-01, -2.4D-01, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.590368 2 C s 131 36.004869 5 C px
74 29.256445 3 C py 188 -27.894529 7 C s
159 -27.391190 6 C s 73 22.377678 3 C px
247 17.781768 9 C px 219 16.572670 8 C py
72 14.276769 3 C s 276 13.248818 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350497D-01
MO Center= 5.1D-02, 1.2D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.022403 5 C s 246 -19.980398 9 C s
72 19.310274 3 C s 43 -17.662313 2 C s
189 13.863637 7 C px 217 -12.752218 8 C s
74 -12.000832 3 C py 131 9.775708 5 C px
219 -9.121162 8 C py 159 8.485590 6 C s
Vector 81 Occ=0.000000D+00 E= 2.622907D-01
MO Center= 8.1D-01, 6.1D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.864215 8 C s 275 -21.938773 10 C s
219 -14.426637 8 C py 188 13.498963 7 C s
190 13.227706 7 C py 247 -13.069035 9 C px
246 -12.583108 9 C s 248 -12.612275 9 C py
160 -10.449013 6 C px 72 -8.717472 3 C s
Vector 82 Occ=0.000000D+00 E= 2.656024D-01
MO Center= 1.2D+00, 1.9D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.725799 7 C s 246 -28.443511 9 C s
219 -23.923971 8 C py 159 18.122920 6 C s
277 15.592392 10 C py 218 14.541307 8 C px
248 -14.324430 9 C py 247 -14.178951 9 C px
189 13.881343 7 C px 130 -13.405387 5 C s
Vector 83 Occ=0.000000D+00 E= 2.712289D-01
MO Center= 8.6D-02, 2.6D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.245734 7 C s 246 -34.685488 9 C s
43 23.151982 2 C s 219 -22.790636 8 C py
217 -18.880214 8 C s 189 16.181796 7 C px
130 -15.587146 5 C s 159 11.425613 6 C s
74 8.763215 3 C py 132 -8.792249 5 C py
Vector 84 Occ=0.000000D+00 E= 2.763054D-01
MO Center= -4.7D-01, -6.6D-01, 9.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 47.998059 8 C s 72 -32.715931 3 C s
276 -24.929349 10 C px 73 -23.003732 3 C px
188 22.936677 7 C s 248 -22.769687 9 C py
246 21.855853 9 C s 161 -21.406624 6 C py
275 -19.432035 10 C s 131 -18.059277 5 C px
Vector 85 Occ=0.000000D+00 E= 2.827139D-01
MO Center= -2.0D+00, 1.2D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.335052 5 C pz 46 -4.158040 2 C pz
304 -3.999817 12 H s 314 3.905280 13 H s
162 -3.330171 6 C pz 278 -2.641791 10 C pz
75 -2.298145 3 C pz 104 2.065602 4 O pz
191 1.973308 7 C pz 303 -1.605864 12 H s
Vector 86 Occ=0.000000D+00 E= 2.843324D-01
MO Center= 9.3D-01, 2.6D-01, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.756131 5 C s 43 -24.086628 2 C s
246 -22.766244 9 C s 72 20.043069 3 C s
217 18.857361 8 C s 161 14.715974 6 C py
218 -13.076281 8 C px 188 -11.830480 7 C s
275 -11.160226 10 C s 219 -10.581232 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891423D-01
MO Center= 1.1D+00, -2.6D-02, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.255238 2 C s 188 -15.617913 7 C s
247 15.252491 9 C px 159 -14.352511 6 C s
73 13.547921 3 C px 276 11.388621 10 C px
72 10.283367 3 C s 160 10.243926 6 C px
218 -9.115584 8 C px 354 -9.065818 17 H s
Vector 88 Occ=0.000000D+00 E= 3.022879D-01
MO Center= -1.4D+00, -7.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.165918 2 C s 217 -43.276488 8 C s
73 25.242228 3 C px 276 24.312908 10 C px
74 22.081086 3 C py 246 -19.516834 9 C s
72 19.295987 3 C s 131 18.595332 5 C px
160 13.522152 6 C px 275 13.345516 10 C s
Vector 89 Occ=0.000000D+00 E= 3.127891D-01
MO Center= -1.2D+00, -8.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 32.030460 9 C s 43 -25.749053 2 C s
72 -18.988807 3 C s 131 -17.795747 5 C px
276 -12.665704 10 C px 161 -10.428851 6 C py
130 -9.735514 5 C s 73 -9.647174 3 C px
74 -9.448641 3 C py 219 9.018499 8 C py
Vector 90 Occ=0.000000D+00 E= 3.143714D-01
MO Center= -2.6D+00, -9.0D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.552396 2 C pz 75 -5.665865 3 C pz
314 -5.587877 13 H s 304 5.458996 12 H s
17 -2.733918 1 O pz 104 2.087991 4 O pz
313 -1.739820 13 H s 303 1.477810 12 H s
42 1.437807 2 C pz 133 1.077880 5 C pz
Vector 91 Occ=0.000000D+00 E= 3.188193D-01
MO Center= 5.5D-01, 6.6D-01, -7.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.149743 5 C s 43 23.642806 2 C s
188 22.819511 7 C s 74 20.569044 3 C py
190 -14.555510 7 C py 132 -14.279051 5 C py
72 -11.894220 3 C s 248 -11.186693 9 C py
218 10.793858 8 C px 73 8.712818 3 C px
Vector 92 Occ=0.000000D+00 E= 3.243221D-01
MO Center= -7.6D-01, -2.3D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.998684 5 C s 131 16.838920 5 C px
72 15.917414 3 C s 188 -15.786668 7 C s
246 -15.317141 9 C s 74 11.996384 3 C py
159 -9.324346 6 C s 161 8.373722 6 C py
276 7.815805 10 C px 160 7.543947 6 C px
Vector 93 Occ=0.000000D+00 E= 3.328106D-01
MO Center= 1.2D+00, 7.2D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.970831 7 C s 248 -23.306520 9 C py
246 -21.778148 9 C s 275 -14.599954 10 C s
190 -13.999702 7 C py 219 -13.520766 8 C py
277 13.042843 10 C py 217 12.197955 8 C s
161 11.520797 6 C py 160 -11.028457 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388733D-01
MO Center= 8.7D-01, 7.9D-01, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.680367 8 C s 159 -24.335146 6 C s
218 -21.067314 8 C px 275 -20.575060 10 C s
72 -18.507579 3 C s 276 -17.565850 10 C px
43 12.628628 2 C s 160 -12.374195 6 C px
190 11.785667 7 C py 189 -10.360293 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524623D-01
MO Center= -9.1D-02, 1.5D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.655393 2 C s 74 26.107209 3 C py
217 -24.689656 8 C s 130 -22.945445 5 C s
73 20.917445 3 C px 132 -14.433917 5 C py
161 14.425895 6 C py 276 13.840640 10 C px
190 -13.364271 7 C py 188 12.865944 7 C s
Vector 96 Occ=0.000000D+00 E= 3.690016D-01
MO Center= -1.3D+00, -7.2D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.393703 8 C s 72 -25.165249 3 C s
276 -19.252769 10 C px 43 -17.480652 2 C s
74 -17.376195 3 C py 160 -16.597573 6 C px
73 -16.437797 3 C px 275 -14.837685 10 C s
188 13.117614 7 C s 246 12.571581 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760542D-01
MO Center= 4.6D-02, -9.2D-02, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.581550 8 C s 159 -10.289931 6 C s
190 7.752750 7 C py 275 -7.418851 10 C s
276 -7.058959 10 C px 188 -6.719246 7 C s
130 6.408135 5 C s 131 6.414586 5 C px
248 -5.951616 9 C py 160 -5.662979 6 C px
Vector 98 Occ=0.000000D+00 E= 4.032548D-01
MO Center= -2.6D-01, -1.6D-02, 6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.583296 5 C s 246 -29.638496 9 C s
72 21.891945 3 C s 131 20.570076 5 C px
217 15.890556 8 C s 188 -13.290914 7 C s
159 -12.674910 6 C s 14 11.052107 1 O s
161 10.418533 6 C py 275 -10.115941 10 C s
Vector 99 Occ=0.000000D+00 E= 4.107960D-01
MO Center= -8.4D-02, -4.6D-01, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.252212 2 C s 131 23.167739 5 C px
74 14.284893 3 C py 217 14.228513 8 C s
159 -13.789897 6 C s 246 -12.450394 9 C s
14 -10.530396 1 O s 364 9.543121 18 H s
271 -8.817539 10 C s 275 -8.789002 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145257D-01
MO Center= -1.4D+00, -1.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.345088 2 C s 130 -33.263967 5 C s
72 -24.157766 3 C s 188 16.991351 7 C s
246 12.761818 9 C s 161 -12.265251 6 C py
74 11.753011 3 C py 73 10.632658 3 C px
189 -8.818166 7 C px 160 -8.174677 6 C px
Vector 101 Occ=0.000000D+00 E= 4.357326D-01
MO Center= 1.4D+00, 5.0D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.474015 7 C s 72 9.951412 3 C s
217 -9.867507 8 C s 130 7.347435 5 C s
275 6.995036 10 C s 276 6.735261 10 C px
242 -5.963109 9 C s 160 5.837024 6 C px
155 4.696181 6 C s 248 4.677595 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370939D-01
MO Center= 1.9D+00, 5.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.458327 2 C s 217 -13.890361 8 C s
276 11.134755 10 C px 74 9.095258 3 C py
131 8.109215 5 C px 73 7.618093 3 C px
246 -7.655301 9 C s 72 6.538048 3 C s
218 6.047239 8 C px 160 5.689641 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401156D-01
MO Center= 1.1D+00, 3.6D-01, -7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.065275 5 C pz 75 -1.198635 3 C pz
278 -1.189842 10 C pz 162 -0.911660 6 C pz
217 -0.871281 8 C s 42 -0.673104 2 C pz
71 0.569654 3 C pz 276 0.522917 10 C px
72 0.502747 3 C s 43 0.439468 2 C s
Vector 104 Occ=0.000000D+00 E= 4.572773D-01
MO Center= 3.2D-01, 1.6D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.748070 8 C s 131 11.143379 5 C px
246 -9.525821 9 C s 101 7.263976 4 O s
275 -6.539689 10 C s 132 6.363880 5 C py
130 6.216693 5 C s 74 -6.072960 3 C py
14 -5.464110 1 O s 155 -5.454050 6 C s
Vector 105 Occ=0.000000D+00 E= 4.672311D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.540399 2 C pz 304 3.877575 12 H s
314 -3.853874 13 H s 303 2.644393 12 H s
313 -2.629673 13 H s 75 -1.773762 3 C pz
278 1.291035 10 C pz 17 -1.158073 1 O pz
249 -0.872015 9 C pz 302 -0.831665 12 H s
Vector 106 Occ=0.000000D+00 E= 4.732066D-01
MO Center= 8.3D-02, 3.6D-02, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.195941 5 C s 43 14.863233 2 C s
246 13.700174 9 C s 72 -11.981096 3 C s
189 -7.755946 7 C px 161 -6.994262 6 C py
219 6.941390 8 C py 184 -5.659281 7 C s
68 5.522802 3 C s 74 5.080690 3 C py
Vector 107 Occ=0.000000D+00 E= 4.847476D-01
MO Center= 6.0D-01, 4.8D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.110459 5 C s 43 -24.669312 2 C s
72 21.098976 3 C s 188 -16.561678 7 C s
246 -10.066883 9 C s 160 9.591702 6 C px
189 9.287725 7 C px 74 -7.992535 3 C py
277 -7.751460 10 C py 161 6.595411 6 C py
Vector 108 Occ=0.000000D+00 E= 4.933495D-01
MO Center= 9.4D-02, 4.4D-02, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.822460 8 C s 43 -16.973454 2 C s
275 -15.862131 10 C s 131 -11.502398 5 C px
74 -11.054447 3 C py 68 -10.704701 3 C s
248 -10.645224 9 C py 276 -10.367517 10 C px
72 -8.162481 3 C s 271 7.725964 10 C s
Vector 109 Occ=0.000000D+00 E= 5.009661D-01
MO Center= -2.5D-01, -8.7D-01, 8.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.362439 10 C pz 188 0.852945 7 C s
274 -0.838786 10 C pz 271 -0.825549 10 C s
314 -0.725609 13 H s 75 0.721637 3 C pz
303 -0.715180 12 H s 43 0.679322 2 C s
242 0.672116 9 C s 46 -0.619615 2 C pz
Vector 110 Occ=0.000000D+00 E= 5.025490D-01
MO Center= 1.2D+00, -2.7D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.194609 10 C s 242 9.492796 9 C s
246 -8.401658 9 C s 188 4.849482 7 C s
218 4.789641 8 C px 132 -4.714467 5 C py
74 4.564285 3 C py 213 -4.338079 8 C s
190 -4.146141 7 C py 101 -3.922844 4 O s
Vector 111 Occ=0.000000D+00 E= 5.146651D-01
MO Center= 8.3D-01, 6.0D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.900818 7 C s 43 17.595448 2 C s
130 -14.303737 5 C s 74 9.573713 3 C py
184 -7.487213 7 C s 132 -7.237974 5 C py
213 7.190099 8 C s 248 -7.144219 9 C py
246 -6.789177 9 C s 219 -6.040154 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156627D-01
MO Center= 2.3D+00, 4.4D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.021702 7 C s 43 2.687647 2 C s
130 -2.064639 5 C s 46 1.383722 2 C pz
314 -1.347435 13 H s 74 1.330682 3 C py
304 1.178366 12 H s 184 -1.036450 7 C s
213 1.012786 8 C s 248 -1.013347 9 C py
Vector 113 Occ=0.000000D+00 E= 5.195498D-01
MO Center= -7.3D-01, -1.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.954598 8 C s 188 -12.930549 7 C s
39 11.746688 2 C s 130 11.077741 5 C s
131 8.918006 5 C px 132 8.593786 5 C py
74 -6.673347 3 C py 73 -6.626694 3 C px
246 5.980775 9 C s 160 -5.524688 6 C px
Vector 114 Occ=0.000000D+00 E= 5.256807D-01
MO Center= 1.1D+00, 5.1D-01, -6.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.459733 5 C pz 191 0.938811 7 C pz
187 -0.873997 7 C pz 217 0.805132 8 C s
303 -0.763759 12 H s 43 -0.718120 2 C s
42 -0.691175 2 C pz 245 0.664443 9 C pz
313 0.654877 13 H s 74 -0.648800 3 C py
Vector 115 Occ=0.000000D+00 E= 5.598179D-01
MO Center= -1.9D-01, -6.4D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -3.074862 13 H s 42 2.943807 2 C pz
46 2.938965 2 C pz 75 -2.849962 3 C pz
303 2.687358 12 H s 304 1.207310 12 H s
278 1.148829 10 C pz 314 -1.033382 13 H s
162 0.986506 6 C pz 43 0.940005 2 C s
Vector 116 Occ=0.000000D+00 E= 5.612491D-01
MO Center= -3.7D-01, -5.8D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.660119 2 C s 188 9.102640 7 C s
130 -7.159032 5 C s 217 6.385231 8 C s
72 -6.310353 3 C s 39 6.102393 2 C s
160 -5.936312 6 C px 68 5.462758 3 C s
155 -4.882767 6 C s 184 4.592305 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713369D-01
MO Center= 2.7D-01, 9.4D-02, 1.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.597765 5 C pz 304 2.021275 12 H s
46 2.000063 2 C pz 314 -1.970875 13 H s
75 -1.829487 3 C pz 42 -1.561879 2 C pz
278 -1.371190 10 C pz 249 1.328725 9 C pz
158 -0.992390 6 C pz 245 -0.908085 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.847963D-01
MO Center= -7.2D-01, -1.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.792913 9 C s 72 21.004670 3 C s
217 -20.017021 8 C s 43 -17.743410 2 C s
130 17.166294 5 C s 159 14.126498 6 C s
189 14.060527 7 C px 161 11.974559 6 C py
219 -10.325555 8 C py 190 -8.952957 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918915D-01
MO Center= 1.1D+00, 3.7D-01, -6.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.264128 2 C pz 133 1.774720 5 C pz
220 1.662748 8 C pz 216 -1.533258 8 C pz
313 -1.209397 13 H s 303 1.151695 12 H s
71 -1.090153 3 C pz 191 -1.079185 7 C pz
249 -1.044478 9 C pz 187 1.004686 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068298D-01
MO Center= 1.4D+00, 1.5D-01, -6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.908867 8 C s 43 -18.095010 2 C s
213 -14.105272 8 C s 242 12.123620 9 C s
276 -11.300570 10 C px 275 -10.737022 10 C s
184 9.099432 7 C s 248 -8.763535 9 C py
271 -8.161823 10 C s 72 -7.955394 3 C s
Vector 121 Occ=0.000000D+00 E= 6.090914D-01
MO Center= 7.5D-01, 1.0D-02, -5.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.653628 8 C s 42 1.837594 2 C pz
162 1.533879 6 C pz 213 -1.352247 8 C s
303 1.298412 12 H s 275 -1.233326 10 C s
191 -1.200165 7 C pz 158 -1.166178 6 C pz
274 1.127067 10 C pz 242 1.120636 9 C s
Vector 122 Occ=0.000000D+00 E= 6.165655D-01
MO Center= -1.3D+00, -1.1D+00, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.133631 9 C s 72 -19.416645 3 C s
130 -19.113417 5 C s 131 -17.369524 5 C px
43 -13.442301 2 C s 73 -13.065239 3 C px
159 12.119677 6 C s 161 -11.041540 6 C py
74 -10.635134 3 C py 276 -10.156145 10 C px
Vector 123 Occ=0.000000D+00 E= 6.205702D-01
MO Center= 1.1D+00, 2.2D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.623256 8 C s 131 15.822048 5 C px
159 -15.816819 6 C s 130 15.730348 5 C s
275 -14.294095 10 C s 68 12.205753 3 C s
188 -12.125021 7 C s 248 -11.259934 9 C py
242 9.822690 9 C s 276 -8.221133 10 C px
Vector 124 Occ=0.000000D+00 E= 6.278474D-01
MO Center= 5.4D-01, -4.2D-01, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.914239 2 C s 39 13.776942 2 C s
74 12.135187 3 C py 73 11.762235 3 C px
217 -11.305285 8 C s 184 -9.446711 7 C s
130 -8.987923 5 C s 277 -8.502946 10 C py
247 7.729716 9 C px 242 7.311012 9 C s
Vector 125 Occ=0.000000D+00 E= 6.286998D-01
MO Center= 8.0D-02, -2.7D-01, 5.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.987358 2 C s 39 2.014766 2 C s
74 1.920472 3 C py 73 1.907226 3 C px
42 1.891689 2 C pz 159 -1.822169 6 C s
277 -1.345407 10 C py 313 -1.352116 13 H s
71 -1.225354 3 C pz 191 1.129445 7 C pz
Vector 126 Occ=0.000000D+00 E= 6.326769D-01
MO Center= 1.3D+00, 2.9D-01, -9.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.595054 2 C s 159 -24.319354 6 C s
217 24.298988 8 C s 131 16.033558 5 C px
188 -15.859992 7 C s 213 -15.364738 8 C s
275 -11.841585 10 C s 39 11.407179 2 C s
74 11.445695 3 C py 246 -11.182123 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396626D-01
MO Center= 1.0D+00, 3.9D-01, -4.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.415477 5 C pz 278 -2.964341 10 C pz
162 -2.832925 6 C pz 249 2.581619 9 C pz
220 -2.448067 8 C pz 191 2.387567 7 C pz
129 -1.610963 5 C pz 188 1.520470 7 C s
158 1.505828 6 C pz 216 1.370792 8 C pz
Vector 128 Occ=0.000000D+00 E= 6.423494D-01
MO Center= 1.3D+00, 2.8D-01, -9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.794979 7 C s 219 -16.321843 8 C py
247 -14.648133 9 C px 130 -13.307129 5 C s
246 -11.255317 9 C s 72 -10.852707 3 C s
159 10.499279 6 C s 155 9.092152 6 C s
275 -8.980718 10 C s 277 8.256276 10 C py
Vector 129 Occ=0.000000D+00 E= 6.599032D-01
MO Center= 1.4D-01, -2.3D-01, 2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.622131 2 C s 131 18.484605 5 C px
159 -11.158568 6 C s 74 9.226558 3 C py
68 -9.046785 3 C s 73 8.427770 3 C px
246 -7.495686 9 C s 213 7.408181 8 C s
184 6.825082 7 C s 39 6.777050 2 C s
Vector 130 Occ=0.000000D+00 E= 6.637179D-01
MO Center= 1.2D+00, 3.4D-01, -7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.172612 2 C s 129 -1.161194 5 C pz
46 -1.024585 2 C pz 130 -0.975003 5 C s
133 0.918079 5 C pz 71 0.881802 3 C pz
304 -0.707411 12 H s 188 0.694988 7 C s
42 -0.638749 2 C pz 303 -0.640337 12 H s
Vector 131 Occ=0.000000D+00 E= 6.714030D-01
MO Center= 9.3D-01, 3.4D-01, -1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.754273 8 C s 130 11.575343 5 C s
188 -6.408317 7 C s 275 -6.027040 10 C s
218 -5.610441 8 C px 131 5.374658 5 C px
159 -5.321198 6 C s 246 -4.895550 9 C s
43 -4.411162 2 C s 72 3.859735 3 C s
Vector 132 Occ=0.000000D+00 E= 6.715676D-01
MO Center= 1.5D+00, 1.1D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.477292 8 C s 130 47.650690 5 C s
188 -27.075656 7 C s 275 -23.190429 10 C s
218 -22.965878 8 C px 43 -21.991951 2 C s
131 20.132691 5 C px 159 -20.102184 6 C s
246 -17.986650 9 C s 72 15.930262 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754371D-01
MO Center= 9.7D-01, 1.4D-01, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.631695 8 C s 246 -13.070570 9 C s
248 -11.711961 9 C py 242 11.365702 9 C s
275 -10.917142 10 C s 184 -9.478152 7 C s
131 8.581797 5 C px 219 -6.820179 8 C py
130 6.663301 5 C s 276 -6.468103 10 C px
Vector 134 Occ=0.000000D+00 E= 6.775564D-01
MO Center= 8.2D-01, 9.0D-01, -3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.959644 9 C s 43 -22.632798 2 C s
188 -22.635997 7 C s 190 19.513783 7 C py
161 -17.459518 6 C py 248 14.565338 9 C py
132 13.407151 5 C py 74 -13.105175 3 C py
277 -13.078647 10 C py 131 -9.781847 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915182D-01
MO Center= 5.9D-01, 1.7D-01, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.295643 3 C pz 42 -0.864014 2 C pz
129 -0.679196 5 C pz 55 -0.550790 2 C dxz
231 -0.531818 8 C dyz 43 0.520354 2 C s
302 -0.486079 12 H s 312 0.487230 13 H s
200 -0.461367 7 C dxz 274 0.395398 10 C pz
Vector 136 Occ=0.000000D+00 E= 7.073090D-01
MO Center= 2.6D-01, 1.8D-01, 1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.303169 2 C s 74 11.985334 3 C py
271 -8.595612 10 C s 131 8.364522 5 C px
155 8.040395 6 C s 159 -8.004100 6 C s
73 7.372172 3 C px 130 -5.898045 5 C s
126 -5.620890 5 C s 132 -5.583702 5 C py
Vector 137 Occ=0.000000D+00 E= 7.146955D-01
MO Center= 6.0D-01, 1.0D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.777543 9 C s 131 -11.810257 5 C px
126 9.518496 5 C s 39 -9.296340 2 C s
242 -8.233594 9 C s 72 -7.327585 3 C s
43 -7.063516 2 C s 248 6.433770 9 C py
130 -6.196697 5 C s 155 5.963113 6 C s
Vector 138 Occ=0.000000D+00 E= 7.313270D-01
MO Center= -2.9D-01, -2.0D-01, 7.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.359353 3 C s 126 -14.537134 5 C s
39 -10.370596 2 C s 271 10.252687 10 C s
188 -7.980890 7 C s 217 7.425388 8 C s
14 7.317229 1 O s 184 6.502775 7 C s
130 6.416821 5 C s 213 -5.377814 8 C s
Vector 139 Occ=0.000000D+00 E= 7.421649D-01
MO Center= 5.9D-01, 1.6D-01, -1.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.759353 2 C pz 129 1.663971 5 C pz
42 1.575589 2 C pz 133 -1.454098 5 C pz
71 -1.338619 3 C pz 314 -1.246946 13 H s
304 1.224310 12 H s 313 -1.141708 13 H s
278 1.117663 10 C pz 303 1.115514 12 H s
Vector 140 Occ=0.000000D+00 E= 7.665959D-01
MO Center= 7.3D-02, 6.0D-02, 3.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.248918 2 C pz 71 -1.131227 3 C pz
274 -0.731665 10 C pz 187 -0.643404 7 C pz
246 0.574782 9 C s 158 0.532277 6 C pz
313 -0.511730 13 H s 303 0.492906 12 H s
245 0.458848 9 C pz 55 0.448006 2 C dxz
Vector 141 Occ=0.000000D+00 E= 7.709041D-01
MO Center= 1.6D+00, 5.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.224200 6 C s 184 -14.013492 7 C s
271 13.829581 10 C s 126 -12.795645 5 C s
213 11.585484 8 C s 242 -11.288722 9 C s
218 -5.333769 8 C px 127 -5.130562 5 C px
214 -4.963082 8 C px 275 -4.952924 10 C s
Vector 142 Occ=0.000000D+00 E= 7.788726D-01
MO Center= 1.4D+00, 2.2D-01, -9.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.891643 9 C s 188 -12.946708 7 C s
39 9.498911 2 C s 215 -8.256905 8 C py
217 7.938559 8 C s 242 -7.721310 9 C s
219 7.616875 8 C py 185 7.572358 7 C px
190 7.150490 7 C py 43 -6.626021 2 C s
Vector 143 Occ=0.000000D+00 E= 7.911128D-01
MO Center= 8.5D-01, 2.0D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.020383 8 C s 72 14.358346 3 C s
130 11.198095 5 C s 39 -11.128414 2 C s
188 -10.057827 7 C s 276 8.976491 10 C px
161 7.622768 6 C py 246 -7.281761 9 C s
275 6.819311 10 C s 160 6.652797 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004246D-01
MO Center= -5.2D-01, -2.1D-01, 9.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.941304 3 C pz 129 -0.923462 5 C pz
133 0.785805 5 C pz 245 -0.679225 9 C pz
274 0.656532 10 C pz 42 -0.619607 2 C pz
300 -0.620032 11 H pz 84 -0.575118 3 C dxz
289 0.547986 10 C dyz 142 0.539053 5 C dxz
Vector 145 Occ=0.000000D+00 E= 8.108302D-01
MO Center= -3.2D-01, 2.8D-02, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.450086 2 C s 39 9.887941 2 C s
217 7.457560 8 C s 74 -6.784832 3 C py
271 6.438877 10 C s 70 5.656590 3 C py
188 5.679670 7 C s 73 -5.567001 3 C px
185 -4.747834 7 C px 276 -4.651536 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513140D-01
MO Center= -3.6D-02, -3.3D-01, 5.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.784193 5 C py 272 -8.963139 10 C px
43 8.784755 2 C s 39 8.144381 2 C s
130 -8.057366 5 C s 155 -7.366123 6 C s
14 -5.649895 1 O s 242 5.523462 9 C s
156 5.371235 6 C px 188 4.834778 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663715D-01
MO Center= 7.4D-01, -6.4D-02, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.335122 8 C s 126 19.446015 5 C s
39 18.243250 2 C s 68 -15.320238 3 C s
43 -9.965666 2 C s 276 -9.942618 10 C px
73 -9.009526 3 C px 74 -8.119166 3 C py
160 -7.119109 6 C px 248 -7.057632 9 C py
Vector 148 Occ=0.000000D+00 E= 9.243250D-01
MO Center= 1.0D-01, -4.4D-01, 3.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.141961 5 C pz 274 0.969479 10 C pz
86 0.958083 3 C dyz 278 -0.942102 10 C pz
245 -0.834012 9 C pz 129 -0.784809 5 C pz
84 0.681602 3 C dxz 360 0.646024 17 H pz
158 -0.542199 6 C pz 289 0.544302 10 C dyz
Vector 149 Occ=0.000000D+00 E= 9.338393D-01
MO Center= 1.4D+00, 5.0D-01, -9.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.380254 10 C s 155 -10.020113 6 C s
128 7.886490 5 C py 273 7.641272 10 C py
186 -7.484874 7 C py 157 7.331608 6 C py
244 -5.687476 9 C py 242 -5.185199 9 C s
246 -5.115328 9 C s 184 4.988231 7 C s
Vector 150 Occ=0.000000D+00 E= 9.418020D-01
MO Center= -3.7D-01, -2.7D-01, 9.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.566386 5 C py 155 -11.798596 6 C s
271 11.541380 10 C s 70 -7.385258 3 C py
217 -6.364971 8 C s 246 -5.760054 9 C s
72 5.613485 3 C s 101 5.566398 4 O s
131 4.995448 5 C px 39 -4.842362 2 C s
Vector 151 Occ=0.000000D+00 E= 9.431882D-01
MO Center= 7.4D-01, -4.7D-02, -4.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.141783 5 C py 155 -2.726961 6 C s
271 2.684472 10 C s 70 -1.634649 3 C py
217 -1.399687 8 C s 46 1.339052 2 C pz
101 1.298336 4 O s 304 1.274892 12 H s
246 -1.209387 9 C s 42 1.182337 2 C pz
Vector 152 Occ=0.000000D+00 E= 9.564466D-01
MO Center= 1.7D-02, 3.3D-02, 4.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.750335 5 C s 246 -11.833788 9 C s
131 10.480457 5 C px 72 9.608583 3 C s
68 -8.044933 3 C s 188 -7.345240 7 C s
127 -7.113827 5 C px 242 -6.357171 9 C s
271 5.489547 10 C s 69 -5.193747 3 C px
Vector 153 Occ=0.000000D+00 E= 9.839206D-01
MO Center= 1.0D-02, -1.7D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.808319 10 C s 213 8.007017 8 C s
242 -6.888602 9 C s 188 -6.778806 7 C s
126 6.385481 5 C s 128 6.169788 5 C py
39 -5.505138 2 C s 214 -5.389384 8 C px
277 -4.887584 10 C py 132 4.405457 5 C py
Vector 154 Occ=0.000000D+00 E= 9.968209D-01
MO Center= -3.6D-01, -7.0D-01, 5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.186223 2 C pz 71 -1.245488 3 C pz
129 0.929355 5 C pz 158 -0.915163 6 C pz
187 0.888638 7 C pz 245 0.876694 9 C pz
303 0.880393 12 H s 313 -0.877516 13 H s
216 -0.854815 8 C pz 86 0.788527 3 C dyz
Vector 155 Occ=0.000000D+00 E= 1.003560D+00
MO Center= 1.7D-01, -2.4D-02, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.433259 5 C px 43 6.350876 2 C s
39 6.189370 2 C s 68 -5.916037 3 C s
242 5.829100 9 C s 132 5.768856 5 C py
213 -5.051689 8 C s 155 -4.642174 6 C s
188 -4.236525 7 C s 276 4.141829 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007711D+00
MO Center= 9.4D-01, 2.6D-01, -5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.898263 5 C pz 158 -1.338680 6 C pz
216 1.266233 8 C pz 287 1.029158 10 C dxz
245 -0.973006 9 C pz 200 -0.934598 7 C dxz
173 0.865909 6 C dyz 71 -0.627403 3 C pz
55 -0.624152 2 C dxz 260 -0.625040 9 C dyz
Vector 157 Occ=0.000000D+00 E= 1.038576D+00
MO Center= 3.2D-01, 6.0D-01, 9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.884794 2 C s 43 6.521804 2 C s
128 -6.268956 5 C py 70 5.459981 3 C py
127 5.121731 5 C px 155 4.986068 6 C s
271 -4.939826 10 C s 72 4.427750 3 C s
246 -4.433441 9 C s 73 4.047942 3 C px
Vector 158 Occ=0.000000D+00 E= 1.038743D+00
MO Center= -5.8D-01, 9.5D-02, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.286852 2 C s 43 8.740273 2 C s
128 -8.455863 5 C py 70 7.364990 3 C py
127 6.976346 5 C px 271 -6.722993 10 C s
155 6.651750 6 C s 72 6.125849 3 C s
246 -6.142923 9 C s 73 5.463489 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056744D+00
MO Center= 9.0D-01, -3.9D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.813759 10 C pz 245 1.763279 9 C pz
129 1.415650 5 C pz 216 -1.164082 8 C pz
231 0.926951 8 C dyz 370 0.873667 18 H pz
171 0.773319 6 C dxz 158 -0.745824 6 C pz
142 0.678626 5 C dxz 249 -0.650410 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.074879D+00
MO Center= -3.1D-01, -5.0D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.328968 5 C s 155 -4.548447 6 C s
43 4.485546 2 C s 68 -4.304899 3 C s
39 3.480264 2 C s 213 -3.495280 8 C s
130 -2.584936 5 C s 72 -2.388080 3 C s
271 -2.394069 10 C s 159 -2.043053 6 C s
Vector 161 Occ=0.000000D+00 E= 1.075095D+00
MO Center= 2.7D-01, 4.3D-02, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.404565 5 C s 155 -9.457967 6 C s
43 9.300116 2 C s 68 -8.295487 3 C s
213 -7.134177 8 C s 39 6.899793 2 C s
130 -5.731776 5 C s 72 -5.341275 3 C s
271 -4.775008 10 C s 159 -4.085540 6 C s
Vector 162 Occ=0.000000D+00 E= 1.078814D+00
MO Center= -8.3D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.946413 5 C s 72 19.776909 3 C s
242 -14.977088 9 C s 246 -14.367880 9 C s
188 -13.206974 7 C s 184 -11.574286 7 C s
213 10.225284 8 C s 155 9.081192 6 C s
271 8.738424 10 C s 161 8.693316 6 C py
Vector 163 Occ=0.000000D+00 E= 1.099939D+00
MO Center= 1.0D+00, -8.5D-02, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.563815 10 C s 155 9.778550 6 C s
128 -8.120528 5 C py 72 6.800143 3 C s
242 6.603561 9 C s 217 -5.308050 8 C s
130 4.996153 5 C s 184 -4.640356 7 C s
157 -4.277224 6 C py 70 4.238130 3 C py
Vector 164 Occ=0.000000D+00 E= 1.105090D+00
MO Center= -7.1D-01, -2.5D-01, 9.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.191451 2 C s 127 11.635447 5 C px
68 10.809572 3 C s 126 -10.098053 5 C s
39 9.042103 2 C s 131 9.035128 5 C px
69 8.388314 3 C px 14 -6.643445 1 O s
271 -6.009632 10 C s 74 4.655317 3 C py
Vector 165 Occ=0.000000D+00 E= 1.106946D+00
MO Center= 4.8D-01, 1.5D-01, 1.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.518908 2 C s 127 1.363468 5 C px
260 -1.186443 9 C dyz 271 -1.161659 10 C s
75 -1.132669 3 C pz 131 1.094121 5 C px
39 1.073626 2 C s 68 1.077555 3 C s
86 1.022031 3 C dyz 42 0.980152 2 C pz
Vector 166 Occ=0.000000D+00 E= 1.121406D+00
MO Center= -6.8D-01, 4.7D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.707028 10 C s 127 -19.584175 5 C px
155 19.150571 6 C s 68 -16.633048 3 C s
213 16.299089 8 C s 242 -16.259358 9 C s
43 -15.267882 2 C s 184 -13.462753 7 C s
74 -11.846417 3 C py 246 11.835932 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126426D+00
MO Center= -9.7D-01, 3.7D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.082242 3 C pz 100 1.702181 4 O pz
46 -1.582176 2 C pz 104 -1.522135 4 O pz
55 -1.256425 2 C dxz 84 1.146527 3 C dxz
133 -1.120607 5 C pz 271 -0.950549 10 C s
314 0.836063 13 H s 304 -0.829598 12 H s
Vector 168 Occ=0.000000D+00 E= 1.135649D+00
MO Center= 3.1D-01, 3.5D-02, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.514691 9 C s 126 23.584755 5 C s
155 -23.342698 6 C s 184 23.077782 7 C s
213 -21.070861 8 C s 271 -14.401585 10 C s
217 -10.711748 8 C s 186 -10.490153 7 C py
214 10.308907 8 C px 243 -8.049539 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151504D+00
MO Center= -1.2D+00, -3.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.782643 5 C pz 304 -1.485041 12 H s
46 -1.401170 2 C pz 129 -1.323038 5 C pz
314 1.323747 13 H s 13 -1.208636 1 O pz
43 1.159348 2 C s 100 -1.069712 4 O pz
271 0.999345 10 C s 130 -0.981910 5 C s
Vector 170 Occ=0.000000D+00 E= 1.153774D+00
MO Center= -1.2D+00, -6.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.869514 2 C s 184 -19.601831 7 C s
213 18.485956 8 C s 155 18.171325 6 C s
242 -16.515484 9 C s 271 15.760101 10 C s
130 -14.420543 5 C s 126 -11.916663 5 C s
127 -8.602033 5 C px 186 8.549669 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162680D+00
MO Center= -1.8D-01, 7.1D-02, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.228433 10 C s 126 -15.017044 5 C s
184 -13.443354 7 C s 68 11.743111 3 C s
155 10.790354 6 C s 242 -10.377029 9 C s
213 9.164093 8 C s 273 8.264335 10 C py
217 -8.106163 8 C s 188 7.243679 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175112D+00
MO Center= 1.0D+00, -3.6D-01, -5.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.750751 8 C s 43 -10.840900 2 C s
276 -8.220429 10 C px 74 -7.864380 3 C py
73 -7.079161 3 C px 155 -7.047409 6 C s
275 -7.024714 10 C s 72 -6.587622 3 C s
242 5.994427 9 C s 184 -5.330541 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179456D+00
MO Center= -8.2D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.091573 5 C s 271 -18.631427 10 C s
184 16.401633 7 C s 213 -14.403135 8 C s
155 -14.322910 6 C s 39 -12.726286 2 C s
127 10.398329 5 C px 242 10.041969 9 C s
273 -9.025543 10 C py 186 -6.441926 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203446D+00
MO Center= 3.2D-01, 4.6D-01, 1.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.996486 7 C s 271 -17.068831 10 C s
127 13.040366 5 C px 130 12.805505 5 C s
68 12.704321 3 C s 242 12.724242 9 C s
155 -11.565146 6 C s 188 -10.838262 7 C s
156 -9.604133 6 C px 72 8.536569 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219920D+00
MO Center= -1.5D+00, -9.5D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.004860 2 C pz 57 2.373525 2 C dyz
314 -2.056428 13 H s 304 2.009550 12 H s
13 1.559218 1 O pz 302 -1.263371 12 H s
312 1.258363 13 H s 213 -1.189605 8 C s
75 -1.154112 3 C pz 17 -1.099953 1 O pz
Vector 176 Occ=0.000000D+00 E= 1.222036D+00
MO Center= -6.4D-02, 4.0D-01, 5.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.875491 9 C s 155 10.563850 6 C s
217 -9.018027 8 C s 130 -8.848680 5 C s
126 8.093004 5 C s 68 -7.925723 3 C s
184 7.891725 7 C s 128 -7.323123 5 C py
213 -7.098847 8 C s 219 6.969292 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225109D+00
MO Center= 4.2D-01, -7.6D-02, -8.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.862266 8 C s 126 -18.016471 5 C s
242 -10.741953 9 C s 43 10.645994 2 C s
244 -7.717904 9 C py 184 -6.911748 7 C s
214 -6.604399 8 C px 155 6.141376 6 C s
186 5.398844 7 C py 271 5.393588 10 C s
Vector 178 Occ=0.000000D+00 E= 1.246517D+00
MO Center= -3.6D-01, -5.4D-01, 7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.537967 2 C dxz 42 1.506434 2 C pz
57 1.438536 2 C dyz 200 -1.396031 7 C dxz
287 -1.174726 10 C dxz 86 0.989139 3 C dyz
46 -0.875657 2 C pz 231 0.849790 8 C dyz
84 0.636702 3 C dxz 144 0.579293 5 C dyz
Vector 179 Occ=0.000000D+00 E= 1.254886D+00
MO Center= 7.4D-02, -1.5D-02, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.792805 2 C s 246 8.358183 9 C s
68 7.887423 3 C s 159 -6.706258 6 C s
72 -6.647838 3 C s 189 -6.653138 7 C px
217 6.380322 8 C s 219 6.083167 8 C py
242 -5.989672 9 C s 74 5.794445 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258251D+00
MO Center= -2.7D-01, -7.7D-02, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.005973 8 C s 184 -8.309471 7 C s
43 8.257208 2 C s 39 7.967928 2 C s
68 7.805981 3 C s 275 -6.661993 10 C s
131 6.396378 5 C px 159 -5.673714 6 C s
242 -5.607184 9 C s 156 4.809149 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286849D+00
MO Center= 7.4D-01, 2.2D-01, -2.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.914707 5 C s 43 10.810535 2 C s
217 -9.645111 8 C s 271 -8.571426 10 C s
68 -7.840242 3 C s 74 7.038521 3 C py
246 -6.942458 9 C s 242 6.746089 9 C s
73 6.137281 3 C px 188 5.927525 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290090D+00
MO Center= 6.7D-01, 6.6D-02, -2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.606550 2 C pz 42 1.472961 2 C pz
144 1.461331 5 C dyz 231 1.413586 8 C dyz
171 1.338917 6 C dxz 260 1.267024 9 C dyz
314 1.266573 13 H s 304 -1.199266 12 H s
258 1.191847 9 C dxz 302 1.114699 12 H s
Vector 183 Occ=0.000000D+00 E= 1.300243D+00
MO Center= 3.4D-01, 3.6D-01, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.690011 5 C s 271 -17.534586 10 C s
68 14.002664 3 C s 217 -12.528075 8 C s
155 -9.652121 6 C s 159 9.296650 6 C s
242 6.894405 9 C s 275 6.916667 10 C s
127 6.408080 5 C px 273 -6.388894 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316321D+00
MO Center= 1.1D+00, 5.7D-02, -6.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.654553 2 C s 43 6.471829 2 C s
97 -6.479488 4 O s 70 4.938942 3 C py
242 -4.328475 9 C s 128 -3.977935 5 C py
217 3.880302 8 C s 69 -3.546880 3 C px
68 -3.450262 3 C s 159 -3.204917 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333854D+00
MO Center= 1.6D-01, 2.1D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.308193 2 C pz 55 1.573164 2 C dxz
231 -1.472836 8 C dyz 86 1.343202 3 C dyz
173 1.319666 6 C dyz 71 -1.231796 3 C pz
200 1.216352 7 C dxz 287 1.209016 10 C dxz
312 -1.111109 13 H s 129 1.058620 5 C pz
Vector 186 Occ=0.000000D+00 E= 1.336248D+00
MO Center= 1.7D+00, 1.4D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.622611 5 C s 242 11.166890 9 C s
246 -8.969255 9 C s 271 -8.801601 10 C s
72 8.524473 3 C s 131 8.545955 5 C px
189 4.350321 7 C px 277 -4.198053 10 C py
188 -4.169821 7 C s 155 -3.604740 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339420D+00
MO Center= 8.7D-01, 4.3D-01, -4.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.236945 9 C s 242 -10.138588 9 C s
215 -9.238401 8 C py 188 -9.145676 7 C s
271 -8.687949 10 C s 43 -7.664400 2 C s
217 6.912038 8 C s 244 -6.681477 9 C py
68 6.574056 3 C s 73 -6.084473 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347520D+00
MO Center= 8.1D-01, 1.2D-01, -3.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.083270 2 C s 155 -11.487743 6 C s
242 -11.249332 9 C s 217 -10.520145 8 C s
271 9.408246 10 C s 213 9.135894 8 C s
131 8.706774 5 C px 72 8.111695 3 C s
276 7.983184 10 C px 246 -6.814103 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362539D+00
MO Center= 9.2D-01, 4.1D-01, -5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.098600 6 C s 184 -12.942951 7 C s
43 11.101639 2 C s 242 10.627048 9 C s
185 10.121269 7 C px 272 -8.890998 10 C px
156 8.444503 6 C px 243 -8.217231 9 C px
215 -7.488074 8 C py 126 -7.231921 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373750D+00
MO Center= 1.2D+00, 3.6D-01, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.102853 10 C dyz 202 1.916840 7 C dyz
42 1.392697 2 C pz 171 1.322059 6 C dxz
200 1.277623 7 C dxz 258 -1.153176 9 C dxz
142 0.966071 5 C dxz 302 0.947262 12 H s
312 -0.928944 13 H s 229 -0.820055 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383152D+00
MO Center= 9.7D-01, 2.1D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 2.074464 8 C dxz 142 -1.702365 5 C dxz
258 -1.519312 9 C dxz 84 -1.127836 3 C dxz
260 1.091544 9 C dyz 173 -1.046008 6 C dyz
55 1.017758 2 C dxz 71 -0.945544 3 C pz
144 -0.946021 5 C dyz 42 0.929810 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.384013D+00
MO Center= 9.9D-01, 2.3D-01, -5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.910301 7 C s 242 8.815294 9 C s
217 8.592763 8 C s 126 -7.316287 5 C s
213 -6.843111 8 C s 214 5.068547 8 C px
246 -4.583599 9 C s 275 -4.461898 10 C s
271 -4.403693 10 C s 130 3.992032 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400039D+00
MO Center= 4.1D-01, 4.3D-01, 5.4D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.854817 5 C s 155 -8.870571 6 C s
213 -8.759813 8 C s 68 -7.381923 3 C s
188 -7.395118 7 C s 271 6.943429 10 C s
157 6.197565 6 C py 186 -4.681074 7 C py
247 4.141456 9 C px 70 3.734161 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408232D+00
MO Center= 3.7D-01, 1.1D-01, 8.5D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.106711 7 C s 155 -8.227235 6 C s
246 8.203433 9 C s 97 -7.076294 4 O s
69 -6.812841 3 C px 68 6.695007 3 C s
242 6.425921 9 C s 213 -6.382765 8 C s
219 5.670849 8 C py 189 -5.075723 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417367D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.970012 8 C s 184 -16.583312 7 C s
271 15.449925 10 C s 242 -14.947174 9 C s
246 7.403365 9 C s 128 6.355207 5 C py
161 -6.302447 6 C py 72 -6.005718 3 C s
214 -5.941882 8 C px 244 -5.883093 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428528D+00
MO Center= -2.3D-01, -2.4D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.651318 6 C s 43 12.990623 2 C s
242 -9.165117 9 C s 130 -8.860174 5 C s
213 8.875813 8 C s 70 7.504748 3 C py
97 -6.667700 4 O s 184 -6.635468 7 C s
74 6.361227 3 C py 73 6.166885 3 C px
Vector 197 Occ=0.000000D+00 E= 1.435763D+00
MO Center= -1.4D+00, -1.7D+00, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.272157 2 C pz 302 3.375392 12 H s
312 -3.359499 13 H s 313 -2.952679 13 H s
303 2.893335 12 H s 57 -2.601461 2 C dyz
55 2.319547 2 C dxz 128 -2.031413 5 C py
155 2.025794 6 C s 38 2.010190 2 C pz
Vector 198 Occ=0.000000D+00 E= 1.438696D+00
MO Center= 7.3D-03, 8.7D-02, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.206964 5 C py 157 12.904786 6 C py
155 -12.805259 6 C s 272 -11.860861 10 C px
184 9.176350 7 C s 185 8.597143 7 C px
215 -8.521054 8 C py 243 -7.499304 9 C px
126 7.007623 5 C s 156 6.801191 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487115D+00
MO Center= 6.5D-01, -1.6D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.413191 5 C s 271 -17.056564 10 C s
155 -14.106425 6 C s 68 -11.603538 3 C s
184 10.426862 7 C s 242 10.450644 9 C s
217 -8.338542 8 C s 273 -6.977426 10 C py
130 -5.952896 5 C s 275 5.786290 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494151D+00
MO Center= -2.3D-01, -2.5D-01, 6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.699029 10 C s 130 13.179976 5 C s
126 -12.687940 5 C s 188 -11.901360 7 C s
242 -10.975720 9 C s 155 10.831613 6 C s
213 10.544740 8 C s 217 10.359089 8 C s
68 8.514164 3 C s 131 8.055564 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511192D+00
MO Center= -1.2D+00, -1.2D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.121991 5 C s 39 15.027877 2 C s
43 14.745675 2 C s 271 -11.521037 10 C s
155 -10.361145 6 C s 184 9.789519 7 C s
217 9.114356 8 C s 242 8.232026 9 C s
68 -7.874487 3 C s 213 -6.193083 8 C s
Vector 202 Occ=0.000000D+00 E= 1.531844D+00
MO Center= 6.2D-02, 4.4D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.332451 7 C s 155 11.957405 6 C s
184 -11.888302 7 C s 213 8.545251 8 C s
246 -8.534688 9 C s 190 -6.812732 7 C py
248 -6.487490 9 C py 277 6.029877 10 C py
132 -5.613197 5 C py 159 5.539695 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537158D+00
MO Center= 1.9D+00, 3.8D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.530058 8 C s 130 25.539555 5 C s
275 -16.348381 10 C s 159 -14.952107 6 C s
188 -13.058076 7 C s 131 12.865156 5 C px
246 -12.648172 9 C s 218 -12.263909 8 C px
213 -10.979461 8 C s 248 -9.621236 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544620D+00
MO Center= -5.7D-02, -7.0D-01, 5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.197681 9 C s 271 -13.649143 10 C s
155 -12.094336 6 C s 213 -12.136035 8 C s
126 10.505130 5 C s 184 8.754238 7 C s
128 7.524759 5 C py 39 6.697995 2 C s
97 5.777685 4 O s 70 -5.340663 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567509D+00
MO Center= 1.2D+00, 5.5D-01, -8.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.228902 7 C dyz 229 -2.177225 8 C dxz
289 2.139478 10 C dyz 260 -2.019220 9 C dyz
142 -1.959901 5 C dxz 171 1.807217 6 C dxz
133 1.596884 5 C pz 278 -1.459922 10 C pz
162 -1.443545 6 C pz 191 1.398403 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.574723D+00
MO Center= 6.6D-01, 3.9D-01, -1.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.634554 6 C s 43 15.234633 2 C s
246 -12.880711 9 C s 184 -11.401402 7 C s
188 10.408255 7 C s 190 -10.035510 7 C py
74 9.663424 3 C py 271 -9.268331 10 C s
217 -8.531259 8 C s 161 8.212464 6 C py
Vector 207 Occ=0.000000D+00 E= 1.602127D+00
MO Center= -8.9D-01, -7.0D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.022721 2 C s 271 12.502616 10 C s
128 10.749852 5 C py 126 -10.493997 5 C s
131 9.428168 5 C px 73 7.319211 3 C px
159 -6.831597 6 C s 272 -6.114704 10 C px
74 5.870336 3 C py 246 -5.285785 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604256D+00
MO Center= 1.1D+00, 4.2D-01, -5.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.080957 5 C dyz 287 -2.801207 10 C dxz
43 2.474330 2 C s 231 -2.412960 8 C dyz
173 2.315878 6 C dyz 200 2.285967 7 C dxz
258 -2.094534 9 C dxz 260 -1.646839 9 C dyz
171 1.561115 6 C dxz 271 1.553696 10 C s
Vector 209 Occ=0.000000D+00 E= 1.643349D+00
MO Center= -1.6D+00, -8.5D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.656495 2 C s 68 -12.879396 3 C s
126 12.816438 5 C s 217 10.893705 8 C s
35 -8.128690 2 C s 130 7.426889 5 C s
43 -6.349629 2 C s 155 -6.234512 6 C s
97 -6.071679 4 O s 58 -5.927576 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694386D+00
MO Center= 3.2D-01, 5.8D-02, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.402781 2 C s 126 -6.287220 5 C s
188 -5.286046 7 C s 130 4.723067 5 C s
218 -4.497646 8 C px 277 -4.392994 10 C py
155 4.228382 6 C s 69 3.974398 3 C px
72 3.678509 3 C s 159 -3.611158 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702581D+00
MO Center= 7.0D-02, 1.3D-01, 3.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.627606 5 C s 43 -12.381348 2 C s
130 8.005462 5 C s 68 -7.953072 3 C s
69 -7.340076 3 C px 271 -7.102881 10 C s
155 -7.025354 6 C s 184 6.833019 7 C s
242 6.000143 9 C s 213 -5.876102 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742359D+00
MO Center= 1.3D+00, 4.1D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.869612 7 C s 246 3.713765 9 C s
39 3.588103 2 C s 219 3.558028 8 C py
247 3.097889 9 C px 43 2.935331 2 C s
242 2.839965 9 C s 352 -2.847441 17 H s
189 -2.819162 7 C px 362 -2.829510 18 H s
Vector 213 Occ=0.000000D+00 E= 1.783547D+00
MO Center= 1.4D-01, -4.9D-01, 3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.327883 2 C s 271 -10.598632 10 C s
127 6.302600 5 C px 126 6.072157 5 C s
242 5.750100 9 C s 128 -5.205125 5 C py
70 4.906308 3 C py 273 -4.783178 10 C py
68 -3.561408 3 C s 35 -3.284353 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800578D+00
MO Center= -2.0D+00, -1.5D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.733543 5 C dxz 86 1.375576 3 C dyz
84 1.269545 3 C dxz 113 -1.199229 4 O dxz
289 -1.136130 10 C dyz 57 1.036154 2 C dyz
28 0.983395 1 O dyz 171 -0.766942 6 C dxz
115 -0.750363 4 O dyz 260 0.594762 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.876964D+00
MO Center= 1.5D+00, 7.5D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.497244 2 C s 43 4.895723 2 C s
246 -4.576247 9 C s 185 3.866488 7 C px
215 -3.793084 8 C py 128 3.614425 5 C py
199 3.446911 7 C dxy 69 3.357074 3 C px
131 3.253265 5 C px 141 -3.264494 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.895956D+00
MO Center= -2.2D+00, -8.6D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.559712 2 C dyz 84 1.785647 3 C dxz
142 1.540782 5 C dxz 312 1.496855 13 H s
302 -1.482410 12 H s 28 -1.385333 1 O dyz
115 -1.014450 4 O dyz 86 0.968032 3 C dyz
42 -0.947323 2 C pz 304 0.930209 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924526D+00
MO Center= -6.1D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.657261 2 C s 155 -8.206374 6 C s
184 7.063996 7 C s 170 -5.525212 6 C dxy
127 4.877668 5 C px 213 -4.666772 8 C s
156 -3.872642 6 C px 199 -3.864270 7 C dxy
35 -3.811459 2 C s 69 3.825892 3 C px
Vector 218 Occ=0.000000D+00 E= 1.964004D+00
MO Center= -2.2D+00, -7.3D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.729529 2 C dxz 86 -1.288451 3 C dyz
26 1.157458 1 O dxz 28 1.071988 1 O dyz
144 1.059819 5 C dyz 13 0.961845 1 O pz
57 -0.922669 2 C dyz 115 -0.911438 4 O dyz
113 0.904117 4 O dxz 312 -0.667230 13 H s
Vector 219 Occ=0.000000D+00 E= 1.982429D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.532192 8 C s 213 6.464173 8 C s
242 -4.533911 9 C s 257 -4.080514 9 C dxy
228 -3.971818 8 C dxy 244 -3.132342 9 C py
275 -3.121848 10 C s 230 2.859479 8 C dyy
72 -2.814191 3 C s 155 -2.372453 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999383D+00
MO Center= 1.9D+00, 7.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.208951 7 C s 39 -4.485995 2 C s
43 -4.321396 2 C s 198 3.533409 7 C dxx
286 -3.441470 10 C dxy 213 -3.406741 8 C s
155 -3.354939 6 C s 159 3.037173 6 C s
217 -3.009477 8 C s 230 -2.836674 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.038113D+00
MO Center= 9.0D-01, 1.4D-01, -4.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.848504 9 C s 184 7.945710 7 C s
213 -7.402325 8 C s 271 -7.140635 10 C s
155 -6.867686 6 C s 126 5.346961 5 C s
257 5.282311 9 C dxy 286 4.815021 10 C dxy
127 4.287277 5 C px 214 3.945540 8 C px
Vector 222 Occ=0.000000D+00 E= 2.095948D+00
MO Center= 3.3D-01, 1.5D-01, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.623077 9 C s 213 -6.960830 8 C s
267 -6.832640 10 C s 184 6.693739 7 C s
39 -6.642252 2 C s 68 6.462119 3 C s
140 6.424152 5 C dxx 151 -6.017129 6 C s
169 -5.991342 6 C dxx 217 -5.702642 8 C s
Vector 223 Occ=0.000000D+00 E= 2.142495D+00
MO Center= -1.2D+00, -3.4D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.451558 5 C dxy 43 -4.763861 2 C s
83 4.169879 3 C dxy 170 3.399922 6 C dxy
69 -3.297744 3 C px 362 3.254096 18 H s
292 -2.832715 11 H s 288 -2.807320 10 C dyy
246 2.512900 9 C s 151 -2.301493 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155176D+00
MO Center= -2.2D+00, -8.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.946449 2 C dxz 84 -1.691305 3 C dxz
26 1.620307 1 O dxz 86 1.598007 3 C dyz
312 -1.567174 13 H s 302 1.557246 12 H s
115 1.087855 4 O dyz 113 -0.991237 4 O dxz
100 -0.961701 4 O pz 144 -0.873748 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211046D+00
MO Center= 3.3D-02, -1.8D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.773145 6 C dxy 155 7.346645 6 C s
126 -6.865378 5 C s 184 -5.944589 7 C s
143 -5.629843 5 C dyy 322 5.545986 14 H s
43 -5.130727 2 C s 285 5.131400 10 C dxx
271 4.989487 10 C s 10 -4.645162 1 O s
Vector 226 Occ=0.000000D+00 E= 2.233577D+00
MO Center= -1.8D+00, -9.5D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.806981 2 C s 130 -7.545276 5 C s
217 -5.656257 8 C s 10 -5.578905 1 O s
74 5.425806 3 C py 288 4.621849 10 C dyy
362 -4.635160 18 H s 271 -4.421129 10 C s
140 -4.072022 5 C dxx 170 -4.068259 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288533D+00
MO Center= 8.0D-01, 5.4D-01, -3.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.680279 7 C dyy 332 -11.290688 15 H s
184 -9.213149 7 C s 227 -8.770269 8 C dxx
180 8.313834 7 C s 342 8.134535 16 H s
322 7.525834 14 H s 170 7.020554 6 C dxy
213 6.681568 8 C s 209 -5.991367 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306363D+00
MO Center= 9.6D-01, -1.8D-01, -5.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.397504 9 C dxy 352 13.476715 17 H s
242 12.598504 9 C s 213 -12.493094 8 C s
227 12.150560 8 C dxx 342 -12.118661 16 H s
362 -9.119876 18 H s 288 8.695874 10 C dyy
238 -8.432076 9 C s 271 -8.267830 10 C s
Vector 229 Occ=0.000000D+00 E= 2.367987D+00
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.227590 8 C s 217 -7.247940 8 C s
170 6.749075 6 C dxy 257 -6.489883 9 C dxy
39 -6.456628 2 C s 332 -6.427238 15 H s
126 -6.344537 5 C s 201 6.318244 7 C dyy
184 -6.136802 7 C s 342 6.122737 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432522D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.823954 1 O s 39 -7.266114 2 C s
292 -6.374991 11 H s 271 6.313215 10 C s
257 -5.569234 9 C dxy 352 -4.777064 17 H s
288 -4.614234 10 C dyy 362 4.431915 18 H s
70 -4.394705 3 C py 83 -4.264439 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603231D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.657259 4 O s 70 -6.593537 3 C py
271 5.516532 10 C s 128 5.017363 5 C py
101 4.628665 4 O s 69 4.587779 3 C px
98 4.364138 4 O px 68 -4.069691 3 C s
99 -3.345531 4 O py 64 -3.024114 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611242D+00
MO Center= 4.3D-01, -8.9D-02, -1.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.520048 12 H s 312 -1.521034 13 H s
42 1.063537 2 C pz 133 0.740892 5 C pz
125 0.659801 5 C pz 121 -0.584095 5 C pz
301 -0.583414 12 H s 311 0.574879 13 H s
154 0.557979 6 C pz 150 -0.515513 6 C pz
Vector 233 Occ=0.000000D+00 E= 2.633556D+00
MO Center= -1.4D+00, 3.6D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.464964 2 C s 74 8.415820 3 C py
141 -6.065959 5 C dxy 97 -5.825724 4 O s
170 -5.849523 6 C dxy 73 5.561007 3 C px
130 -4.999429 5 C s 322 -4.650748 14 H s
82 4.350830 3 C dxx 332 4.369409 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656674D+00
MO Center= 4.4D-01, -3.5D-01, -1.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.826542 13 H s 302 1.791851 12 H s
46 -1.389264 2 C pz 42 1.207079 2 C pz
304 -1.070667 12 H s 314 1.065390 13 H s
311 0.701524 13 H s 301 -0.697185 12 H s
183 -0.645271 7 C pz 38 0.605582 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.771993D+00
MO Center= -1.5D+00, -7.3D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.573040 8 C s 246 -6.315010 9 C s
72 6.188663 3 C s 276 4.830927 10 C px
130 3.877299 5 C s 160 3.588838 6 C px
131 3.480004 5 C px 188 -3.415532 7 C s
73 3.283156 3 C px 161 3.279082 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782429D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181418 7 C pz 241 -1.181578 9 C pz
179 -0.875490 7 C pz 237 0.875606 9 C pz
231 -0.712677 8 C dyz 287 0.413126 10 C dxz
144 -0.370229 5 C dyz 171 -0.362545 6 C dxz
154 0.340406 6 C pz 187 -0.327444 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790389D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375953 8 C pz 208 -1.008573 8 C pz
270 -0.759833 10 C pz 154 -0.711213 6 C pz
46 -0.569603 2 C pz 266 0.558963 10 C pz
200 -0.542235 7 C dxz 304 -0.542372 12 H s
314 0.532363 13 H s 150 0.524276 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817297D+00
MO Center= 1.4D+00, 3.9D-01, -9.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.203944 2 C s 68 5.085819 3 C s
127 4.682386 5 C px 126 -4.481089 5 C s
352 -3.806559 17 H s 332 -3.209035 15 H s
131 3.103471 5 C px 69 3.064428 3 C px
246 -2.531858 9 C s 39 2.166820 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826810D+00
MO Center= -1.8D-01, -4.1D-01, 6.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.104196 3 C pz 57 -0.867142 2 C dyz
84 -0.841986 3 C dxz 270 0.811018 10 C pz
63 -0.728311 3 C pz 125 0.724734 5 C pz
302 -0.690519 12 H s 312 0.661730 13 H s
314 -0.613136 13 H s 266 -0.595733 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855739D+00
MO Center= 4.2D-01, 3.4D-01, 4.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.099110 6 C pz 270 -0.869515 10 C pz
84 -0.843067 3 C dxz 144 -0.826071 5 C dyz
312 0.810313 13 H s 302 -0.795745 12 H s
150 -0.779098 6 C pz 75 -0.679362 3 C pz
133 0.678194 5 C pz 46 0.668259 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895518D+00
MO Center= 1.1D+00, 3.5D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.152941 7 C s 43 3.800570 2 C s
362 -3.617982 18 H s 322 3.099115 14 H s
332 3.001272 15 H s 246 -2.688264 9 C s
352 -2.550659 17 H s 273 -2.247595 10 C py
130 -2.005213 5 C s 219 -1.810394 8 C py
Vector 242 Occ=0.000000D+00 E= 2.901937D+00
MO Center= 2.1D-01, 2.6D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202486 3 C pz 125 -0.978634 5 C pz
63 -0.808941 3 C pz 71 -0.685069 3 C pz
121 0.682173 5 C pz 42 0.609955 2 C pz
302 0.586952 12 H s 312 -0.573957 13 H s
129 0.554541 5 C pz 133 -0.485487 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987341D+00
MO Center= 1.2D+00, 3.7D-01, -7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.535140 2 C s 271 -4.503944 10 C s
342 4.431213 16 H s 126 3.762088 5 C s
213 3.773551 8 C s 214 -3.764168 8 C px
127 3.617532 5 C px 273 -3.477488 10 C py
155 -3.264572 6 C s 131 3.173091 5 C px
Vector 244 Occ=0.000000D+00 E= 3.011104D+00
MO Center= 7.2D-01, 1.3D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.104623 10 C s 43 -4.305101 2 C s
242 -4.311954 9 C s 97 3.289212 4 O s
352 -2.507839 17 H s 68 -2.402051 3 C s
288 -2.349802 10 C dyy 213 2.269005 8 C s
362 2.182307 18 H s 140 2.020843 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054954D+00
MO Center= 1.0D+00, 3.6D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.231593 2 C pz 312 -1.026011 13 H s
302 0.988106 12 H s 71 -0.795437 3 C pz
67 0.699309 3 C pz 254 0.590867 9 C dyz
165 0.582395 6 C dxz 223 -0.576095 8 C dxz
196 -0.559946 7 C dyz 171 -0.546877 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057346D+00
MO Center= 1.1D+00, 2.7D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.759074 10 C dxz 252 -0.678851 9 C dxz
194 0.657436 7 C dxz 225 0.657982 8 C dyz
144 -0.587670 5 C dyz 138 0.562165 5 C dyz
167 -0.536817 6 C dyz 165 -0.479741 6 C dxz
55 0.442336 2 C dxz 200 -0.392102 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063163D+00
MO Center= 1.1D+00, 4.2D-01, -6.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.051037 6 C s 184 -5.624227 7 C s
242 4.932651 9 C s 322 4.466432 14 H s
332 -3.933645 15 H s 186 3.817511 7 C py
352 3.558250 17 H s 157 -3.265547 6 C py
97 3.089347 4 O s 271 -3.102722 10 C s
Vector 248 Occ=0.000000D+00 E= 3.068272D+00
MO Center= 9.0D-02, -9.9D-02, 3.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.787322 6 C s 68 2.631471 3 C s
126 2.432998 5 C s 362 -2.376274 18 H s
127 2.300668 5 C px 288 2.210655 10 C dyy
140 -2.004998 5 C dxx 267 1.988272 10 C s
85 1.840841 3 C dyy 73 -1.753001 3 C px
Vector 249 Occ=0.000000D+00 E= 3.108048D+00
MO Center= -3.5D-01, -5.0D-02, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.641634 2 C s 97 4.319375 4 O s
213 3.621555 8 C s 39 3.410618 2 C s
342 3.124956 16 H s 74 2.948352 3 C py
352 -2.917489 17 H s 101 -2.741419 4 O s
214 -2.686947 8 C px 159 -2.596019 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130778D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926188 5 C pz 212 -0.887595 8 C pz
270 -0.851395 10 C pz 241 0.831052 9 C pz
183 0.819007 7 C pz 202 -0.813996 7 C dyz
154 -0.782907 6 C pz 289 -0.760440 10 C dyz
229 0.694820 8 C dxz 260 0.670888 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169506D+00
MO Center= 7.4D-01, 1.7D-01, -2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.568097 10 C s 184 -4.015369 7 C s
127 -3.785627 5 C px 43 3.320363 2 C s
242 -3.232339 9 C s 69 -3.192575 3 C px
10 2.637390 1 O s 39 -2.543533 2 C s
130 -2.364739 5 C s 14 -2.119844 1 O s
Vector 252 Occ=0.000000D+00 E= 3.184946D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.784705 2 C dyz 302 -1.711524 12 H s
312 1.703262 13 H s 42 -1.225354 2 C pz
51 -1.132808 2 C dyz 55 -0.858320 2 C dxz
46 0.827596 2 C pz 49 0.658500 2 C dxz
313 -0.515125 13 H s 314 -0.512304 13 H s
Vector 253 Occ=0.000000D+00 E= 3.205977D+00
MO Center= -3.9D-01, -2.3D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.579508 2 C s 10 6.075091 1 O s
39 -4.231651 2 C s 14 -4.082458 1 O s
217 -3.837627 8 C s 155 -3.065344 6 C s
130 -2.232662 5 C s 213 -2.089608 8 C s
275 2.064560 10 C s 74 2.045989 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230744D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.608809 4 O s 10 -3.178889 1 O s
213 -3.158286 8 C s 101 -2.697544 4 O s
116 -2.525303 4 O dzz 114 -2.394005 4 O dyy
111 -2.353449 4 O dxx 155 -2.354169 6 C s
72 2.314151 3 C s 69 2.074255 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273772D+00
MO Center= 1.4D+00, 4.6D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.234492 8 C s 271 2.208643 10 C s
126 -1.678848 5 C s 242 -1.460763 9 C s
184 -1.376569 7 C s 97 -1.286286 4 O s
213 1.171880 8 C s 275 -1.086018 10 C s
288 -0.985208 10 C dyy 362 0.936086 18 H s
Vector 256 Occ=0.000000D+00 E= 3.274464D+00
MO Center= 7.7D-01, 2.5D-01, -3.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.677032 8 C s 271 5.255821 10 C s
126 -3.905241 5 C s 242 -3.767447 9 C s
184 -3.638234 7 C s 97 -3.022256 4 O s
275 -2.722643 10 C s 213 2.707261 8 C s
288 -2.335163 10 C dyy 248 -2.195488 9 C py
Vector 257 Occ=0.000000D+00 E= 3.288967D+00
MO Center= 1.5D+00, 8.1D-02, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.808910 2 C s 184 -5.020744 7 C s
130 4.199586 5 C s 242 -3.760048 9 C s
217 3.633938 8 C s 126 3.532257 5 C s
10 -3.003770 1 O s 127 2.576314 5 C px
272 2.520411 10 C px 246 -2.445016 9 C s
Vector 258 Occ=0.000000D+00 E= 3.290292D+00
MO Center= 1.6D+00, 4.2D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.278314 2 C s 184 -1.079630 7 C s
130 0.907358 5 C s 229 -0.845126 8 C dxz
223 0.822036 8 C dxz 126 0.797094 5 C s
242 -0.749300 9 C s 217 0.734080 8 C s
10 -0.667371 1 O s 254 -0.663051 9 C dyz
Vector 259 Occ=0.000000D+00 E= 3.314030D+00
MO Center= 6.4D-01, 3.0D-01, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.903539 3 C dyz 138 0.865839 5 C dyz
225 -0.840700 8 C dyz 57 0.659817 2 C dyz
167 -0.640103 6 C dyz 173 0.608946 6 C dyz
289 0.573857 10 C dyz 144 -0.560909 5 C dyz
202 -0.520702 7 C dyz 260 -0.476391 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323569D+00
MO Center= 4.4D-01, 7.8D-02, 1.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.250033 1 O s 242 -5.159386 9 C s
126 3.583777 5 C s 39 -3.404569 2 C s
184 3.067330 7 C s 70 -2.970235 3 C py
246 2.976047 9 C s 14 -2.855178 1 O s
215 -2.297609 8 C py 69 -2.240018 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355208D+00
MO Center= 5.3D-01, 1.4D-01, -8.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.074969 3 C dxz 84 -0.799661 3 C dxz
194 -0.779789 7 C dxz 281 0.716808 10 C dxz
42 -0.642907 2 C pz 136 -0.644585 5 C dxz
252 -0.602594 9 C dxz 283 -0.600542 10 C dyz
287 -0.542371 10 C dxz 142 0.528689 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364313D+00
MO Center= 1.1D+00, 1.9D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.234499 1 O s 43 2.833513 2 C s
155 -2.173233 6 C s 131 2.144277 5 C px
14 -1.540239 1 O s 247 1.463752 9 C px
40 1.379462 2 C px 332 1.206130 15 H s
72 1.174463 3 C s 186 -1.178457 7 C py
Vector 263 Occ=0.000000D+00 E= 3.377580D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.489690 10 C s 155 -6.722444 6 C s
128 5.469837 5 C py 188 3.823835 7 C s
157 3.753604 6 C py 273 3.416777 10 C py
186 -3.077065 7 C py 246 -3.020519 9 C s
190 -2.808132 7 C py 243 2.685904 9 C px
Vector 264 Occ=0.000000D+00 E= 3.399072D+00
MO Center= -4.0D-01, -1.7D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.188574 10 C s 217 -1.725597 8 C s
130 -1.618484 5 C s 131 -1.365450 5 C px
127 -1.207361 5 C px 242 -1.127357 9 C s
273 1.019677 10 C py 57 -0.953152 2 C dyz
80 -0.945470 3 C dyz 188 0.923258 7 C s
Vector 265 Occ=0.000000D+00 E= 3.399626D+00
MO Center= 1.1D+00, 1.4D-01, -8.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.445508 10 C s 217 -5.041786 8 C s
130 -4.772729 5 C s 131 -4.272187 5 C px
127 -3.557471 5 C px 242 -3.418035 9 C s
39 -2.866467 2 C s 155 2.774661 6 C s
273 2.723757 10 C py 246 2.617735 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403143D+00
MO Center= 1.4D+00, 4.4D-01, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.795664 5 C s 217 3.746145 8 C s
43 -3.381296 2 C s 213 -3.389469 8 C s
127 3.320089 5 C px 273 -3.244868 10 C py
218 -3.076304 8 C px 130 3.042994 5 C s
342 2.677400 16 H s 322 -2.556576 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438128D+00
MO Center= 9.9D-02, 6.8D-02, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.723167 9 C s 213 -4.184514 8 C s
43 3.831621 2 C s 130 -3.502839 5 C s
10 3.368327 1 O s 244 2.694306 9 C py
362 -2.660241 18 H s 161 -2.204034 6 C py
312 -2.156139 13 H s 156 2.137586 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453707D+00
MO Center= -5.7D-02, -2.2D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.158106 3 C dyz 78 1.143163 3 C dxz
84 -1.136809 3 C dxz 42 -1.019830 2 C pz
129 1.021603 5 C pz 38 -0.832241 2 C pz
283 0.793285 10 C dyz 302 -0.771928 12 H s
80 0.752313 3 C dyz 312 0.714640 13 H s
Vector 269 Occ=0.000000D+00 E= 3.466423D+00
MO Center= -4.1D-01, -7.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.422079 8 C s 43 -7.084891 2 C s
39 -6.580452 2 C s 68 6.039296 3 C s
130 5.617828 5 C s 155 -3.978395 6 C s
276 -3.690047 10 C px 70 -3.556455 3 C py
188 -3.462006 7 C s 41 -3.029825 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493033D+00
MO Center= 9.1D-01, -4.4D-02, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.812341 7 C s 213 -7.283399 8 C s
271 -6.557534 10 C s 126 4.923998 5 C s
39 4.401848 2 C s 68 -4.332947 3 C s
352 4.047819 17 H s 257 3.960076 9 C dxy
322 -3.587985 14 H s 242 3.495140 9 C s
Vector 271 Occ=0.000000D+00 E= 3.499468D+00
MO Center= 1.0D+00, 7.9D-02, -5.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.259654 5 C s 246 -4.201703 9 C s
72 3.956609 3 C s 127 3.509281 5 C px
271 -3.433572 10 C s 188 -3.053765 7 C s
217 3.032033 8 C s 242 2.866654 9 C s
131 2.726559 5 C px 277 -2.615809 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533557D+00
MO Center= 9.0D-01, 2.0D-01, -4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.143466 2 C pz 57 -1.103732 2 C dyz
302 0.970607 12 H s 312 -0.969446 13 H s
260 0.818117 9 C dyz 171 0.793200 6 C dxz
165 -0.753680 6 C dxz 254 -0.742925 9 C dyz
158 0.656826 6 C pz 245 0.644608 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.538099D+00
MO Center= 1.3D+00, 2.5D-01, -8.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.881547 7 C dyz 281 0.795528 10 C dxz
57 0.790105 2 C dyz 196 -0.792635 7 C dyz
86 0.708420 3 C dyz 55 0.695877 2 C dxz
287 -0.679643 10 C dxz 194 0.636673 7 C dxz
252 0.610416 9 C dxz 229 -0.604613 8 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546047D+00
MO Center= 6.7D-01, 6.7D-02, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.547995 10 C s 126 -5.160855 5 C s
128 4.699803 5 C py 242 -4.441039 9 C s
10 3.949257 1 O s 184 -3.754636 7 C s
68 3.723356 3 C s 352 -3.443590 17 H s
213 3.212730 8 C s 267 -3.167589 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563074D+00
MO Center= 4.7D-01, -3.8D-01, -4.2D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.103719 2 C pz 312 -1.998571 13 H s
302 1.986226 12 H s 57 -1.573762 2 C dyz
42 1.402853 2 C pz 260 -0.925924 9 C dyz
254 0.822703 9 C dyz 34 -0.812061 2 C pz
310 0.759102 12 H pz 231 -0.731418 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575773D+00
MO Center= 3.6D-01, 1.1D-01, 7.2D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.610967 9 C s 126 5.255365 5 C s
213 -4.984962 8 C s 155 -4.931690 6 C s
43 -4.437043 2 C s 332 3.831631 15 H s
271 -3.681125 10 C s 131 -3.619324 5 C px
72 -3.115723 3 C s 180 -3.095653 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587105D+00
MO Center= 8.0D-01, 7.0D-02, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.423180 13 H s 144 1.409793 5 C dyz
302 1.369195 12 H s 38 1.217231 2 C pz
138 -1.168224 5 C dyz 258 0.977427 9 C dxz
57 -0.935506 2 C dyz 42 0.881515 2 C pz
252 -0.858492 9 C dxz 229 -0.646372 8 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606669D+00
MO Center= 7.5D-01, 3.9D-01, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.590929 6 C s 128 -7.817588 5 C py
97 -5.427790 4 O s 126 -4.368076 5 C s
170 4.294701 6 C dxy 184 -4.088568 7 C s
362 3.717909 18 H s 70 3.613645 3 C py
271 -3.142003 10 C s 157 -3.047583 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615191D+00
MO Center= 1.0D+00, 1.1D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.621983 8 C s 126 4.586347 5 C s
184 -4.585470 7 C s 271 -4.037820 10 C s
39 3.809707 2 C s 128 -2.933307 5 C py
70 2.769916 3 C py 83 2.631605 3 C dxy
40 2.263935 2 C px 285 -2.268103 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.617796D+00
MO Center= 4.3D-01, 2.1D-01, 1.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.635911 13 H s 302 1.523066 12 H s
57 -1.397701 2 C dyz 38 1.363738 2 C pz
84 -1.248783 3 C dxz 55 1.184896 2 C dxz
142 -1.113734 5 C dxz 42 1.047963 2 C pz
229 0.903031 8 C dxz 136 0.869548 5 C dxz
Vector 281 Occ=0.000000D+00 E= 3.629804D+00
MO Center= -7.2D-01, -5.1D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.884870 2 C dxz 42 2.250585 2 C pz
302 1.956769 12 H s 312 -1.927141 13 H s
38 1.609184 2 C pz 86 1.590638 3 C dyz
49 -1.154392 2 C dxz 71 -0.823159 3 C pz
129 0.748437 5 C pz 200 0.722666 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.671904D+00
MO Center= -7.7D-01, -7.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.441776 10 C s 155 3.539339 6 C s
332 -3.309558 15 H s 242 -3.116645 9 C s
342 3.119856 16 H s 201 2.795379 7 C dyy
227 -2.700273 8 C dxx 14 2.557755 1 O s
257 -2.526378 9 C dxy 127 -2.475251 5 C px
Vector 283 Occ=0.000000D+00 E= 3.703740D+00
MO Center= 1.1D+00, 3.0D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.616699 8 C s 217 -5.714535 8 C s
242 -5.500867 9 C s 39 -5.141640 2 C s
184 -3.874169 7 C s 155 3.599236 6 C s
271 3.594771 10 C s 130 -3.439428 5 C s
126 -3.030903 5 C s 244 -2.857792 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713539D+00
MO Center= 8.9D-01, 2.7D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.377637 5 C dxz 289 -1.714932 10 C dyz
202 -1.415968 7 C dyz 229 1.354588 8 C dxz
173 1.283098 6 C dyz 136 -1.244248 5 C dxz
171 -1.211168 6 C dxz 258 -1.125410 9 C dxz
274 -1.009699 10 C pz 158 -0.964133 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.723706D+00
MO Center= 5.0D-01, -8.1D-02, -5.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.941726 3 C s 217 4.821240 8 C s
155 -3.742589 6 C s 246 3.435454 9 C s
199 -2.944300 7 C dxy 127 2.916915 5 C px
72 -2.385067 3 C s 184 2.310525 7 C s
126 2.203788 5 C s 188 -2.211329 7 C s
Vector 286 Occ=0.000000D+00 E= 3.744861D+00
MO Center= -4.6D-01, -3.9D-01, 8.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.036700 2 C s 68 6.694800 3 C s
155 -6.508626 6 C s 184 5.861558 7 C s
213 -5.810814 8 C s 242 5.644000 9 C s
127 5.506908 5 C px 271 -4.718243 10 C s
69 3.502792 3 C px 159 -3.223404 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750859D+00
MO Center= 1.1D+00, 3.3D-01, -6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.950805 5 C dyz 287 -1.429284 10 C dxz
231 -1.235449 8 C dyz 200 1.225764 7 C dxz
171 1.125694 6 C dxz 138 -1.100207 5 C dyz
260 -1.023640 9 C dyz 173 0.942866 6 C dyz
86 -0.809078 3 C dyz 258 -0.800689 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.766047D+00
MO Center= 3.0D-01, 2.0D-02, 1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.520342 5 C s 184 10.466036 7 C s
155 -10.257662 6 C s 213 -10.144025 8 C s
242 9.999954 9 C s 271 -8.948336 10 C s
257 -7.920080 9 C dxy 43 -6.702219 2 C s
170 5.566671 6 C dxy 186 -5.138801 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779734D+00
MO Center= 6.9D-01, 8.0D-03, -2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.724301 6 C s 68 -5.957839 3 C s
188 -5.578909 7 C s 39 5.290768 2 C s
128 -5.308573 5 C py 219 4.985256 8 C py
246 4.950474 9 C s 184 -4.889339 7 C s
43 4.423557 2 C s 242 -4.407134 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818302D+00
MO Center= -2.7D+00, -1.1D+00, 3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.046452 11 H pz 57 1.002251 2 C dyz
42 -0.718737 2 C pz 46 -0.696574 2 C pz
300 -0.621016 11 H pz 312 0.500727 13 H s
302 -0.469281 12 H s 75 0.412952 3 C pz
314 0.373776 13 H s 304 -0.371049 12 H s
Vector 291 Occ=0.000000D+00 E= 3.844172D+00
MO Center= -8.2D-02, 6.2D-02, 5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.231977 8 C s 68 -5.784081 3 C s
184 -4.482091 7 C s 242 -3.846913 9 C s
159 -3.705022 6 C s 72 -3.659741 3 C s
275 -3.549498 10 C s 213 3.477639 8 C s
155 3.154359 6 C s 276 -2.858633 10 C px
Vector 292 Occ=0.000000D+00 E= 3.866027D+00
MO Center= 2.8D-01, 1.1D-02, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.226280 10 C s 126 -15.529785 5 C s
213 13.819520 8 C s 242 -13.768483 9 C s
184 -13.436826 7 C s 155 12.810876 6 C s
127 -9.479647 5 C px 273 7.762511 10 C py
257 6.857123 9 C dxy 214 -6.124668 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901755D+00
MO Center= -7.2D-01, -1.4D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.729180 2 C dyz 367 -0.602424 18 H pz
297 0.564733 11 H pz 42 0.543452 2 C pz
38 -0.536898 2 C pz 370 0.475006 18 H pz
46 0.447442 2 C pz 283 -0.439199 10 C dyz
305 0.422717 12 H px 320 -0.382485 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.937546D+00
MO Center= 2.4D+00, 7.8D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.720079 16 H pz 350 -0.579732 16 H pz
337 0.564416 15 H pz 223 -0.544799 8 C dxz
357 0.494106 17 H pz 229 0.468477 8 C dxz
57 0.452788 2 C dyz 84 0.426418 3 C dxz
340 -0.425814 15 H pz 360 -0.391702 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.949963D+00
MO Center= -4.0D-01, -1.1D+00, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.733105 2 C dyz 306 -0.596086 12 H py
316 0.595714 13 H py 84 0.563846 3 C dxz
51 -0.485853 2 C dyz 38 -0.430252 2 C pz
144 0.432130 5 C dyz 287 -0.431710 10 C dxz
309 0.426715 12 H py 319 -0.414197 13 H py
Vector 296 Occ=0.000000D+00 E= 3.967962D+00
MO Center= 9.9D-01, 4.3D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.395002 5 C dxy 128 3.105151 5 C py
286 -3.072282 10 C dxy 272 -3.002852 10 C px
157 2.845276 6 C py 201 2.730041 7 C dyy
246 2.594206 9 C s 243 -2.546431 9 C px
242 2.431346 9 C s 172 -2.276544 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977574D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.666633 15 H pz 340 -0.594634 15 H pz
196 -0.585512 7 C dyz 357 -0.586161 17 H pz
202 0.564885 7 C dyz 360 0.517776 17 H pz
144 0.427373 5 C dyz 258 -0.415381 9 C dxz
254 -0.388979 9 C dyz 84 0.382147 3 C dxz
Vector 298 Occ=0.000000D+00 E= 3.983680D+00
MO Center= 1.1D-01, -2.7D-01, 3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.207915 10 C s 126 -8.287696 5 C s
39 -4.686070 2 C s 362 4.657367 18 H s
267 -4.448722 10 C s 288 -4.353544 10 C dyy
188 -4.324482 7 C s 130 4.159174 5 C s
83 -4.089595 3 C dxy 242 -3.783935 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991353D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.688110 14 H pz 330 -0.651710 14 H pz
357 0.627341 17 H pz 347 -0.608799 16 H pz
229 -0.603863 8 C dxz 360 -0.601521 17 H pz
350 0.574413 16 H pz 173 0.565710 6 C dyz
171 -0.560767 6 C dxz 223 0.534682 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016710D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.709036 14 H pz 330 -0.661965 14 H pz
337 -0.645691 15 H pz 202 -0.635020 7 C dyz
340 0.636500 15 H pz 187 -0.541649 7 C pz
158 0.528051 6 C pz 347 0.516080 16 H pz
350 -0.509589 16 H pz 216 0.499756 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.042987D+00
MO Center= -1.2D+00, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.782131 6 C s 126 -6.656077 5 C s
130 4.861390 5 C s 184 -4.774555 7 C s
68 4.746403 3 C s 246 -4.705999 9 C s
72 3.887268 3 C s 161 2.749674 6 C py
131 2.606473 5 C px 332 -2.547063 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073148D+00
MO Center= 1.1D+00, 4.2D-01, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.454192 2 C s 213 -3.594960 8 C s
170 3.439306 6 C dxy 342 -3.431299 16 H s
209 3.149681 8 C s 227 2.799995 8 C dxx
322 2.738867 14 H s 74 2.523663 3 C py
199 2.338347 7 C dxy 73 2.280666 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074633D+00
MO Center= -1.8D-01, -1.8D+00, 5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.898874 10 C dyz 367 -0.849959 18 H pz
370 0.849763 18 H pz 43 -0.702807 2 C s
283 -0.615691 10 C dyz 213 0.592656 8 C s
305 -0.555699 12 H px 315 0.518658 13 H px
170 -0.515689 6 C dxy 342 0.510604 16 H s
Vector 304 Occ=0.000000D+00 E= 4.084955D+00
MO Center= 1.5D+00, 4.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.795797 9 C dxy 184 3.605819 7 C s
352 -3.452940 17 H s 332 3.027185 15 H s
201 -2.949208 7 C dyy 141 2.605621 5 C dxy
180 -2.595841 7 C s 155 2.404034 6 C s
238 2.363593 9 C s 271 -2.374606 10 C s
Vector 305 Occ=0.000000D+00 E= 4.113505D+00
MO Center= 6.9D-01, -1.5D-02, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.942008 5 C s 213 -11.552449 8 C s
155 -11.163189 6 C s 184 10.161503 7 C s
242 9.827490 9 C s 271 -7.301756 10 C s
227 5.506145 8 C dxx 342 -5.259617 16 H s
209 4.647629 8 C s 201 -4.037181 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133065D+00
MO Center= 1.1D+00, 3.0D-01, -6.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.348936 6 C s 271 -6.359469 10 C s
184 -5.268876 7 C s 362 -4.071997 18 H s
288 3.653506 10 C dyy 322 3.522776 14 H s
242 3.305239 9 C s 128 -2.937468 5 C py
267 2.511107 10 C s 170 2.390527 6 C dxy
Vector 307 Occ=0.000000D+00 E= 4.139958D+00
MO Center= 7.5D-01, 8.7D-02, -2.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.644389 5 C dxx 126 -4.505975 5 C s
122 4.151867 5 C s 155 4.147823 6 C s
130 3.707762 5 C s 72 3.684851 3 C s
322 3.294176 14 H s 151 -3.167047 6 C s
172 -3.120458 6 C dyy 64 -3.096674 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156882D+00
MO Center= 7.8D-01, 6.7D-01, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.324292 9 C s 213 6.856828 8 C s
184 -5.644903 7 C s 271 5.445995 10 C s
126 -3.893686 5 C s 238 3.666662 9 C s
246 -2.974407 9 C s 43 2.946269 2 C s
352 -2.941083 17 H s 243 2.697368 9 C px
Vector 309 Occ=0.000000D+00 E= 4.205605D+00
MO Center= 1.3D+00, 6.3D-01, -8.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.643455 7 C s 242 9.017291 9 C s
271 -8.409429 10 C s 155 -6.924836 6 C s
213 -6.959025 8 C s 217 6.886939 8 C s
130 5.711316 5 C s 180 -4.511687 7 C s
131 3.793484 5 C px 267 3.696342 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216699D+00
MO Center= -2.4D+00, -8.1D-01, 2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.000426 6 C s 271 1.949284 10 C s
217 -1.893090 8 C s 69 -1.817315 3 C px
68 1.777767 3 C s 140 1.686963 5 C dxx
275 1.552470 10 C s 41 -1.504729 2 C py
188 -1.501080 7 C s 288 -1.496658 10 C dyy
Vector 311 Occ=0.000000D+00 E= 4.233034D+00
MO Center= 1.4D+00, 2.0D-01, -9.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.253224 8 C s 126 -4.170283 5 C s
217 -4.109745 8 C s 72 3.010165 3 C s
272 -2.667208 10 C px 97 2.511808 4 O s
185 -2.417378 7 C px 184 -2.193766 7 C s
130 2.115336 5 C s 198 2.063473 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.237616D+00
MO Center= -1.1D-02, -7.8D-02, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.681466 9 C s 213 -3.011364 8 C s
217 2.844298 8 C s 215 2.574852 8 C py
244 2.555763 9 C py 246 -2.410709 9 C s
257 -2.170166 9 C dxy 43 2.071003 2 C s
159 -1.977463 6 C s 275 -1.863583 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261469D+00
MO Center= -1.4D-01, -1.7D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.797862 9 C s 39 3.750254 2 C s
215 3.754812 8 C py 244 3.020271 9 C py
185 -2.763514 7 C px 155 -2.680432 6 C s
246 -2.221987 9 C s 217 1.881767 8 C s
273 -1.889670 10 C py 40 1.798296 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291549D+00
MO Center= -4.5D-01, -1.1D+00, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.576921 8 C s 40 5.291900 2 C px
126 4.142335 5 C s 69 -4.024483 3 C px
10 3.775475 1 O s 242 3.597301 9 C s
215 2.823775 8 C py 185 -2.661543 7 C px
97 -2.587507 4 O s 246 -2.559516 9 C s
Vector 315 Occ=0.000000D+00 E= 4.358610D+00
MO Center= 9.9D-01, 4.2D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.240569 5 C s 209 4.129264 8 C s
242 3.955094 9 C s 39 3.906205 2 C s
238 -3.898058 9 C s 342 -3.728986 16 H s
230 3.613678 8 C dyy 130 -3.547486 5 C s
180 -3.459706 7 C s 213 -3.422936 8 C s
Vector 316 Occ=0.000000D+00 E= 4.398642D+00
MO Center= 1.9D-02, -8.6D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.760148 5 C py 43 7.151044 2 C s
272 -7.044236 10 C px 243 -4.894250 9 C px
185 4.824139 7 C px 215 -4.667045 8 C py
156 4.029895 6 C px 157 3.721665 6 C py
242 3.737508 9 C s 188 -3.514157 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413441D+00
MO Center= 4.5D-01, -3.6D-01, 8.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.843616 5 C py 272 -4.788571 10 C px
157 4.331632 6 C py 185 4.152863 7 C px
215 -3.882466 8 C py 156 3.832537 6 C px
141 3.519551 5 C dxy 243 -3.334427 9 C px
246 2.650076 9 C s 83 2.585853 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475071D+00
MO Center= 1.5D+00, 2.9D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.141942 17 H s 362 -6.708658 18 H s
170 6.631218 6 C dxy 257 5.788463 9 C dxy
288 5.623868 10 C dyy 322 5.162268 14 H s
184 4.629038 7 C s 155 -4.570989 6 C s
332 -4.487013 15 H s 188 -3.680512 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521446D+00
MO Center= 5.7D-01, 3.5D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.643798 5 C s 213 -5.281660 8 C s
180 -5.151015 7 C s 122 -4.806431 5 C s
230 4.680353 8 C dyy 151 4.580391 6 C s
209 4.575562 8 C s 238 -4.517672 9 C s
322 -4.509864 14 H s 143 -4.460671 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593286D+00
MO Center= 6.0D-01, -3.9D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.624247 10 C s 126 -7.129555 5 C s
155 6.946833 6 C s 143 5.733106 5 C dyy
342 5.748838 16 H s 242 -5.465954 9 C s
170 -5.415888 6 C dxy 68 -5.317962 3 C s
227 -4.823842 8 C dxx 130 4.604521 5 C s
Vector 321 Occ=0.000000D+00 E= 4.691194D+00
MO Center= 1.4D+00, 8.9D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.804406 7 C s 362 2.722380 18 H s
246 -2.101220 9 C s 271 -1.949684 10 C s
288 -1.903143 10 C dyy 332 -1.654375 15 H s
277 1.578046 10 C py 333 -1.489422 15 H s
131 1.458201 5 C px 188 1.423974 7 C s
Vector 322 Occ=0.000000D+00 E= 4.700386D+00
MO Center= 2.0D+00, 3.6D-03, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.310708 5 C s 131 3.412676 5 C px
242 2.548993 9 C s 217 2.458384 8 C s
213 2.332652 8 C s 72 2.312052 3 C s
246 -2.212736 9 C s 170 2.184136 6 C dxy
322 2.148910 14 H s 188 -2.111038 7 C s
Vector 323 Occ=0.000000D+00 E= 4.780441D+00
MO Center= -1.2D-01, -6.1D-01, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.116058 2 C s 131 3.679798 5 C px
155 3.470568 6 C s 159 -3.023304 6 C s
74 2.934124 3 C py 73 2.654802 3 C px
271 2.667329 10 C s 246 -2.577052 9 C s
217 2.507246 8 C s 170 -2.421436 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959263D+00
MO Center= 1.9D-01, -6.7D-02, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.048223 5 C s 43 -3.797643 2 C s
188 -3.506300 7 C s 217 3.369420 8 C s
72 2.873134 3 C s 131 2.543973 5 C px
123 -2.321733 5 C px 126 2.125962 5 C s
73 -1.878110 3 C px 122 -1.842589 5 C s
Vector 325 Occ=0.000000D+00 E= 5.015244D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.277082 2 C pz 51 -1.110566 2 C dyz
49 0.840316 2 C dxz 307 0.696756 12 H pz
302 0.682344 12 H s 312 -0.681245 13 H s
303 -0.626975 12 H s 313 0.624038 13 H s
317 0.627107 13 H pz 96 0.487203 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042789D+00
MO Center= -2.4D+00, -1.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.267388 4 O pz 92 -1.016796 4 O pz
9 0.912458 1 O pz 100 -0.858988 4 O pz
5 -0.738368 1 O pz 13 -0.649785 1 O pz
133 0.639304 5 C pz 75 -0.535378 3 C pz
104 0.498655 4 O pz 304 -0.470519 12 H s
Vector 327 Occ=0.000000D+00 E= 5.090627D+00
MO Center= 1.9D+00, 8.3D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.922908 5 C py 286 -1.845572 10 C dxy
141 1.712700 5 C dxy 182 1.557473 7 C py
211 1.533803 8 C py 180 -1.473091 7 C s
124 1.460416 5 C py 228 -1.457654 8 C dxy
155 -1.391841 6 C s 153 1.329112 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105046D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.075451 9 C py 259 -1.909240 9 C dyy
352 1.853178 17 H s 217 -1.772205 8 C s
209 1.715619 8 C s 246 1.708562 9 C s
257 1.713249 9 C dxy 275 1.704126 10 C s
43 -1.675541 2 C s 362 -1.664760 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113636D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.666960 2 C pz 9 -1.257935 1 O pz
75 -1.010845 3 C pz 304 1.010874 12 H s
314 -1.007041 13 H s 5 0.984488 1 O pz
13 0.975839 1 O pz 96 0.833986 4 O pz
302 -0.665338 12 H s 312 0.663490 13 H s
Vector 330 Occ=0.000000D+00 E= 5.144799D+00
MO Center= 1.2D+00, 1.4D-02, -7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.599312 2 C s 130 -2.921091 5 C s
74 2.689955 3 C py 332 2.589544 15 H s
201 -2.512748 7 C dyy 188 2.052302 7 C s
277 1.891231 10 C py 73 1.850122 3 C px
151 1.841852 6 C s 172 1.777619 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239506D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.072662 8 C dxx 257 4.760496 9 C dxy
201 -4.563088 7 C dyy 342 -4.216359 16 H s
170 -3.790554 6 C dxy 352 3.791571 17 H s
332 3.615295 15 H s 68 -3.500081 3 C s
288 3.384074 10 C dyy 180 -3.056905 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292185D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.667428 7 C px 199 -2.464185 7 C dxy
228 2.475480 8 C dxy 124 2.389864 5 C py
211 -2.401747 8 C py 141 2.236234 5 C dxy
152 2.208031 6 C px 268 -2.134054 10 C px
188 -2.042958 7 C s 246 2.026366 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399939D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.468621 5 C dxy 43 4.152874 2 C s
130 -3.362515 5 C s 74 2.552827 3 C py
69 -2.467395 3 C px 127 -2.162792 5 C px
288 2.168755 10 C dyy 267 2.122067 10 C s
83 2.108970 3 C dxy 73 2.036718 3 C px
Vector 334 Occ=0.000000D+00 E= 5.803900D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.430485 2 C s 70 2.961200 3 C py
43 2.665108 2 C s 127 2.147498 5 C px
82 2.090267 3 C dxx 271 -1.818841 10 C s
74 1.703254 3 C py 69 1.652366 3 C px
68 -1.443684 3 C s 36 1.310679 2 C px
Vector 335 Occ=0.000000D+00 E= 5.985116D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.990349 8 C s 292 1.807270 11 H s
72 -1.621364 3 C s 8 -1.558209 1 O py
7 1.177043 1 O px 126 -1.158051 5 C s
127 1.123755 5 C px 39 1.116247 2 C s
160 -1.088928 6 C px 130 -1.066379 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277752D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.711735 3 C dxy 65 2.371687 3 C px
143 2.383524 5 C dyy 155 2.078536 6 C s
66 -1.726476 3 C py 95 -1.716935 4 O py
170 -1.658022 6 C dxy 94 1.647368 4 O px
217 1.639148 8 C s 257 1.590730 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806382D+00
MO Center= -2.1D+00, 7.2D-01, 2.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.385840 4 O dxz 109 1.356251 4 O dyz
113 -0.741109 4 O dxz 115 -0.725895 4 O dyz
84 0.451674 3 C dxz 86 0.451553 3 C dyz
57 0.434999 2 C dyz 142 0.349543 5 C dxz
22 0.144900 1 O dyz 289 -0.143088 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938587D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.937755 1 O dyz 28 -1.194062 1 O dyz
57 0.569462 2 C dyz 55 -0.407050 2 C dxz
20 0.352417 1 O dxz 302 -0.318179 12 H s
312 0.318250 13 H s 13 -0.271597 1 O pz
300 0.258438 11 H pz 109 -0.230341 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.942093D+00
MO Center= -2.2D+00, 5.2D-01, 2.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.652087 3 C dxy 39 1.605098 2 C s
217 -1.185012 8 C s 106 1.059291 4 O dxy
110 -0.891766 4 O dzz 141 0.823824 5 C dxy
112 -0.754026 4 O dxy 127 0.736215 5 C px
69 0.720642 3 C px 35 -0.711978 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989398D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.290222 1 O dxz 109 -1.045748 4 O dyz
107 1.003470 4 O dxz 26 -0.841012 1 O dxz
115 0.736066 4 O dyz 113 -0.701238 4 O dxz
42 0.492838 2 C pz 57 -0.459896 2 C dyz
84 -0.390217 3 C dxz 86 0.387015 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093034D+00
MO Center= -2.6D+00, -5.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.451576 1 O dxz 26 -1.079406 1 O dxz
109 0.978805 4 O dyz 107 -0.943770 4 O dxz
55 -0.848179 2 C dxz 115 -0.759631 4 O dyz
113 0.732019 4 O dxz 84 0.615915 3 C dxz
86 -0.609433 3 C dyz 100 0.434526 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.204699D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.763640 1 O s 43 -2.595472 2 C s
130 1.748512 5 C s 19 -1.394224 1 O dxy
217 1.320166 8 C s 12 1.294389 1 O py
74 -1.256200 3 C py 292 -1.211484 11 H s
40 1.168521 2 C px 25 1.120328 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287252D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.179021 1 O s 97 2.809844 4 O s
39 -2.423424 2 C s 130 2.375523 5 C s
70 -2.361162 3 C py 271 2.216398 10 C s
188 -1.959897 7 C s 128 1.949617 5 C py
68 1.818693 3 C s 72 1.614336 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329276D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.956095 4 O s 271 2.908247 10 C s
10 -2.635723 1 O s 85 -2.616044 3 C dyy
70 -2.144091 3 C py 98 2.108097 4 O px
35 1.919634 2 C s 39 -1.868307 2 C s
128 1.870868 5 C py 126 -1.694044 5 C s
Vector 345 Occ=0.000000D+00 E= 7.360119D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.188310 4 O s 82 -2.708081 3 C dxx
141 2.337466 5 C dxy 126 -2.224621 5 C s
43 -2.116932 2 C s 99 -2.108921 4 O py
74 -1.593607 3 C py 130 1.587285 5 C s
170 1.572469 6 C dxy 83 1.506581 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498279D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.340516 2 C s 246 -2.582417 9 C s
74 2.517405 3 C py 72 2.462724 3 C s
217 -2.421597 8 C s 73 2.258493 3 C px
97 -2.187472 4 O s 276 2.124279 10 C px
292 1.830393 11 H s 131 1.689596 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557547D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.385727 8 C s 180 3.058167 7 C s
238 3.058773 9 C s 151 2.983193 6 C s
267 2.889959 10 C s 122 2.336239 5 C s
213 2.289242 8 C s 126 2.032217 5 C s
130 -2.017140 5 C s 242 1.858246 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689440D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.639533 6 C s 238 -3.652309 9 C s
180 3.411785 7 C s 267 -3.337466 10 C s
242 -2.775307 9 C s 184 2.652450 7 C s
155 2.459684 6 C s 271 -2.354219 10 C s
168 -1.663068 6 C dzz 166 -1.652583 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701572D+00
MO Center= 1.3D+00, 4.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.525774 5 C s 209 -3.686027 8 C s
126 3.314549 5 C s 213 -3.090236 8 C s
267 2.538038 10 C s 217 -2.150664 8 C s
139 -2.054160 5 C dzz 134 -2.022612 5 C dxx
137 -2.010475 5 C dyy 151 1.971077 6 C s
Vector 350 Occ=0.000000D+00 E= 8.828257D+00
MO Center= -1.6D+00, -1.5D+00, 1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.066938 2 C s 35 5.475389 2 C s
43 4.427341 2 C s 217 4.094094 8 C s
47 -3.135546 2 C dxx 52 -3.147826 2 C dzz
50 -3.123266 2 C dyy 53 -3.087851 2 C dxx
58 -3.069461 2 C dzz 56 -2.958164 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.845590D+00
MO Center= -1.0D+00, -8.0D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.262301 3 C s 64 5.964455 3 C s
79 -2.951696 3 C dyy 76 -2.929777 3 C dxx
81 -2.932140 3 C dzz 85 -2.532242 3 C dyy
87 -2.436961 3 C dzz 82 -2.412335 3 C dxx
72 -2.003313 3 C s 246 1.700464 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939693D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.358040 9 C s 155 5.602179 6 C s
246 -5.298976 9 C s 271 -3.898414 10 C s
184 -3.217001 7 C s 238 3.192820 9 C s
217 3.123423 8 C s 151 2.999171 6 C s
275 -2.896470 10 C s 213 -2.844523 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946000D+00
MO Center= 1.4D+00, 5.4D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.784084 8 C s 130 6.999257 5 C s
188 -6.250429 7 C s 213 -5.561618 8 C s
126 -5.380066 5 C s 184 5.257811 7 C s
159 -4.388970 6 C s 271 4.325650 10 C s
68 4.097115 3 C s 275 -3.687052 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054595D+00
MO Center= 1.3D+00, 5.0D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.197978 5 C s 155 -6.898064 6 C s
271 -6.500865 10 C s 184 6.272323 7 C s
242 6.037226 9 C s 213 -5.644199 8 C s
217 2.503571 8 C s 68 -2.479624 3 C s
151 -2.407821 6 C s 267 -2.309653 10 C s
Vector 355 Occ=0.000000D+00 E= 1.779468D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.005663 1 O s 10 6.000971 1 O s
43 3.872955 2 C s 97 -3.207950 4 O s
14 -3.185401 1 O s 18 -3.032041 1 O dxx
93 -3.045079 4 O s 21 -3.022718 1 O dyy
23 -3.033674 1 O dzz 130 -2.702665 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784056D+01
MO Center= -2.3D+00, 3.4D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.073226 4 O s 93 6.856907 4 O s
43 3.817594 2 C s 6 3.196971 1 O s
105 -3.037886 4 O dxx 108 -3.035887 4 O dyy
110 -3.028395 4 O dzz 116 -2.639656 4 O dzz
111 -2.581194 4 O dxx 114 -2.577226 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455817D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.853895 9 C s 180 2.789801 7 C s
209 2.758911 8 C s 184 2.739429 7 C s
238 2.748203 9 C s 151 2.669649 6 C s
39 2.529567 2 C s 267 2.361754 10 C s
72 -2.280354 3 C s 155 2.228229 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561309D+01
MO Center= 1.2D-01, -2.9D-01, 3.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.730579 8 C s 39 6.411744 2 C s
213 -5.360201 8 C s 68 4.934688 3 C s
159 -4.315415 6 C s 43 4.207025 2 C s
35 3.526741 2 C s 209 -3.431299 8 C s
131 3.325599 5 C px 64 3.070762 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573373D+01
MO Center= -7.7D-02, -2.6D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.050207 2 C s 68 -4.424601 3 C s
155 -4.184191 6 C s 267 2.883918 10 C s
31 -2.697505 2 C s 43 2.708470 2 C s
35 2.685338 2 C s 151 -2.518974 6 C s
53 -2.143701 2 C dxx 58 -2.096312 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581405D+01
MO Center= 2.1D+00, 4.5D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.999670 9 C s 184 -5.901871 7 C s
246 -4.201626 9 C s 238 3.919280 9 C s
155 3.669753 6 C s 180 -3.403537 7 C s
234 -3.332828 9 C s 176 2.828775 7 C s
256 -2.722869 9 C dxx 248 -2.562249 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593734D+01
MO Center= 7.3D-01, -1.2D-01, -2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.528549 8 C s 188 6.121052 7 C s
43 5.954193 2 C s 271 -5.900746 10 C s
130 -5.816625 5 C s 39 5.207870 2 C s
184 -4.346995 7 C s 213 3.956713 8 C s
267 -3.292205 10 C s 74 2.955497 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601918D+01
MO Center= 2.3D-01, 4.7D-01, 2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.538501 8 C s 130 6.467346 5 C s
246 -4.742431 9 C s 213 -4.688269 8 C s
126 -4.403779 5 C s 159 -4.045604 6 C s
275 -4.040813 10 C s 64 -3.832115 3 C s
72 3.662477 3 C s 242 3.627273 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621578D+01
MO Center= 4.1D-01, 2.1D-01, 5.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.928998 5 C s 217 -5.113646 8 C s
68 -4.357267 3 C s 122 4.096892 5 C s
118 -3.045093 5 C s 143 -2.732113 5 C dyy
267 2.716351 10 C s 130 -2.638071 5 C s
151 2.635027 6 C s 85 2.109229 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664172D+01
MO Center= 1.1D+00, 3.7D-01, -6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.266742 5 C s 155 -5.100157 6 C s
271 -4.702237 10 C s 68 -4.034955 3 C s
184 3.837506 7 C s 242 3.745276 9 C s
267 -3.627700 10 C s 180 3.461980 7 C s
151 -3.224953 6 C s 238 3.231653 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747379D+01
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138490 1 O s 6 4.959441 1 O s
43 4.471096 2 C s 2 -4.080154 1 O s
14 -3.593132 1 O s 130 -3.106898 5 C s
97 -2.851769 4 O s 1 2.540619 1 O s
24 -2.389236 1 O dxx 27 -2.354611 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760518D+01
MO Center= -2.3D+00, 4.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.404326 4 O s 93 4.801323 4 O s
89 -4.091919 4 O s 43 4.067746 2 C s
88 2.542936 4 O s 116 -2.495743 4 O dzz
111 -2.456525 4 O dxx 114 -2.441793 4 O dyy
105 -2.235595 4 O dxx 108 -2.236851 4 O dyy
center of mass
--------------
x = -0.08139362 y = 0.00004099 z = 0.09174845
moments of inertia (a.u.)
------------------
747.485593765673 -583.053818516622 199.173599204408
-583.053818516622 2051.635530599171 55.296002372190
199.173599204408 55.296002372190 2748.638215513339
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.640551 1.754326 1.754326 -1.868101
1 0 1 0 0.036394 0.846840 0.846840 -1.657286
1 0 0 1 -0.165144 -3.176304 -3.176304 6.187464
2 2 0 0 -46.727681 -571.755216 -571.755216 1096.782752
2 1 1 0 -1.858559 -157.999157 -157.999157 314.139756
2 1 0 1 0.263275 53.982286 53.982286 -107.701297
2 0 2 0 -42.196316 -227.568790 -227.568790 412.941264
2 0 1 1 0.169430 15.039261 15.039261 -29.909091
2 0 0 2 -45.403274 -31.046970 -31.046970 16.690667
Line search:
step= 1.00 grad=-2.6D-06 hess= 2.1D-06 energy= -460.264544 mode=accept
new step= 1.00 predicted energy= -460.264544
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 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.12649538 -1.66771854 0.34524083
2 C 6.0000 -1.73381097 -1.58580309 0.20795177
3 C 6.0000 -1.26942242 -0.13514834 0.17294025
4 O 8.0000 -2.11358689 0.73901980 0.26328381
5 C 6.0000 0.17702085 0.18008260 0.02898150
6 C 6.0000 0.57060067 1.52222721 -0.00862063
7 C 6.0000 1.90934972 1.85616609 -0.14262272
8 C 6.0000 2.87152056 0.85339576 -0.24055120
9 C 6.0000 2.49049882 -0.48400239 -0.20411161
10 C 6.0000 1.14952718 -0.82047926 -0.06953136
11 H 1.0000 -3.44346578 -0.75152978 0.38284512
12 H 1.0000 -1.41320469 -2.08476239 -0.71377308
13 H 1.0000 -1.23947349 -2.09852797 1.04106746
14 H 1.0000 -0.18987140 2.28568063 0.06834168
15 H 1.0000 2.20589163 2.89556649 -0.17120642
16 H 1.0000 3.91598002 1.11426415 -0.34481312
17 H 1.0000 3.23613823 -1.26317841 -0.28038304
18 H 1.0000 0.86840084 -1.86355258 -0.04262676
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.3211278680
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.8681007361 -1.6572863177 6.1874637636
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57654E-07
Largest S eigenvalue : 5.72113E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.58D-07 1.98D-06 2.80D-06 5.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 6165.0
Time prior to 1st pass: 6165.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2645446066 -9.45D+02 7.28D-07 3.25D-08 6198.6
d= 0,ls=0.0,diis 2 -460.2645445975 9.09D-09 4.50D-07 1.15D-07 6232.3
Total DFT energy = -460.264544597478
One electron energy = -1584.058592913493
Coulomb energy = 703.115013393820
Exchange-Corr. energy = -63.642092945808
Nuclear repulsion energy = 484.321127868003
Numeric. integr. density = 71.999938328493
Total iterative time = 67.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913971D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463307 4 O s
97 0.043973 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912881D+01
MO Center= -3.1D+00, -1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035665 1 O s 43 0.030647 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028203D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452936 3 C s
68 0.060717 3 C s 64 0.034346 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023710D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452905 2 C s
39 0.078182 2 C s 43 0.053026 2 C s
35 0.030127 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020899D+01
MO Center= 2.1D-01, 1.5D-01, 2.6D-02, r^2= 9.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555479 5 C s 118 0.444762 5 C s
262 0.102677 10 C s 263 0.082254 10 C s
126 0.051399 5 C s 130 -0.042007 5 C s
122 0.036176 5 C s 217 -0.036144 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020743D+01
MO Center= 1.1D+00, -7.9D-01, -6.7D-02, r^2= 9.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555084 10 C s 263 0.444577 10 C s
117 -0.102718 5 C s 118 -0.082240 5 C s
267 0.039925 10 C s 271 0.039562 10 C s
217 0.030153 8 C s 188 -0.028553 7 C s
233 0.027518 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020460D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561896 8 C s 205 0.450197 8 C s
213 0.052635 8 C s 233 0.050917 9 C s
217 -0.050262 8 C s 234 0.040895 9 C s
209 0.037465 8 C s 130 -0.036400 5 C s
175 0.032398 7 C s 176 0.026057 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020137D+01
MO Center= 2.5D+00, -4.7D-01, -2.0D-01, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561949 9 C s 234 0.450205 9 C s
242 0.051004 9 C s 204 -0.050490 8 C s
205 -0.040367 8 C s 238 0.037068 9 C s
217 0.034484 8 C s 262 -0.027565 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020059D+01
MO Center= 6.8D-01, 1.5D+00, -2.0D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540413 6 C s 147 0.432911 6 C s
175 0.163193 7 C s 176 0.130853 7 C s
155 0.041148 6 C s 151 0.038546 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019951D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.539970 7 C s 176 0.432571 7 C s
146 -0.163876 6 C s 147 -0.131151 6 C s
184 0.050236 7 C s 217 0.036351 8 C s
180 0.036099 7 C s 188 -0.033560 7 C s
204 -0.031317 8 C s 205 -0.025024 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075250D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.430069 4 O s 97 0.307787 4 O s
64 0.205539 3 C s 6 0.181417 1 O s
89 -0.148431 4 O s 10 0.110190 1 O s
35 0.098438 2 C s 88 -0.096365 4 O s
68 0.094195 3 C s 60 -0.091137 3 C s
Vector 12 Occ=2.000000D+00 E=-1.024005D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475173 1 O s 10 0.314671 1 O s
93 -0.205587 4 O s 2 -0.160246 1 O s
97 -0.150485 4 O s 35 0.128023 2 C s
1 -0.103887 1 O s 291 0.080774 11 H s
89 0.070315 4 O s 36 -0.067758 2 C px
Vector 13 Occ=2.000000D+00 E=-8.862709D-01
MO Center= 1.4D+00, 4.4D-01, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220888 5 C s 267 0.220334 10 C s
151 0.205561 6 C s 209 0.200507 8 C s
238 0.198245 9 C s 180 0.192128 7 C s
126 0.085038 5 C s 118 -0.083864 5 C s
263 -0.080075 10 C s 147 -0.074906 6 C s
Vector 14 Occ=2.000000D+00 E=-7.936771D-01
MO Center= 8.9D-01, 2.6D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260579 5 C s 209 -0.250932 8 C s
180 -0.186140 7 C s 64 0.164390 3 C s
267 0.135220 10 C s 238 -0.124390 9 C s
35 0.114410 2 C s 93 -0.112926 4 O s
97 -0.106326 4 O s 118 -0.097647 5 C s
Vector 15 Occ=2.000000D+00 E=-7.748851D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278820 6 C s 238 -0.271817 9 C s
267 -0.224527 10 C s 180 0.218896 7 C s
242 -0.103778 9 C s 147 -0.103041 6 C s
234 0.101240 9 C s 155 0.096230 6 C s
263 0.082935 10 C s 176 -0.081489 7 C s
Vector 16 Occ=2.000000D+00 E=-7.287025D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342754 2 C s 64 0.178340 3 C s
6 -0.155868 1 O s 209 0.152015 8 C s
31 -0.119646 2 C s 267 -0.117666 10 C s
130 0.109903 5 C s 10 -0.107048 1 O s
66 -0.101245 3 C py 39 0.095911 2 C s
Vector 17 Occ=2.000000D+00 E=-6.489846D-01
MO Center= 7.5D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226664 8 C s 122 0.183900 5 C s
267 -0.172668 10 C s 35 -0.151887 2 C s
64 0.149953 3 C s 180 -0.138633 7 C s
43 0.115415 2 C s 65 0.103380 3 C px
130 -0.103616 5 C s 151 -0.092689 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304625D-01
MO Center= 1.3D+00, 3.8D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225712 9 C s 151 0.220682 6 C s
180 -0.181782 7 C s 267 -0.179622 10 C s
124 0.133371 5 C py 211 -0.127094 8 C py
120 0.094440 5 C py 35 0.093036 2 C s
207 -0.091107 8 C py 268 0.091061 10 C px
Vector 19 Occ=2.000000D+00 E=-5.786556D-01
MO Center= -5.2D-02, -1.5D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234253 3 C s 217 0.139431 8 C s
93 -0.138231 4 O s 123 -0.125089 5 C px
97 -0.123789 4 O s 122 -0.108081 5 C s
37 0.106955 2 C py 238 0.104338 9 C s
153 0.102498 6 C py 7 -0.100948 1 O px
Vector 20 Occ=2.000000D+00 E=-5.499164D-01
MO Center= -1.8D-01, -1.5D-01, 6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214526 2 C s 37 -0.135161 2 C py
74 0.133913 3 C py 8 -0.121860 1 O py
73 0.112421 3 C px 66 0.109580 3 C py
130 -0.104528 5 C s 65 0.098888 3 C px
269 -0.098296 10 C py 362 0.096441 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144293D-01
MO Center= -3.9D-02, 1.5D-01, 4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142974 4 O px 97 -0.139329 4 O s
64 0.135787 3 C s 210 -0.127889 8 C px
151 -0.120285 6 C s 180 0.114403 7 C s
93 -0.111322 4 O s 66 0.108403 3 C py
8 -0.107854 1 O py 98 0.107876 4 O px
Vector 22 Occ=2.000000D+00 E=-4.853098D-01
MO Center= -1.7D+00, -1.2D+00, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243595 2 C pz 34 0.171540 2 C pz
302 -0.153478 12 H s 312 0.152679 13 H s
67 0.145704 3 C pz 42 0.132999 2 C pz
9 0.130682 1 O pz 96 0.117233 4 O pz
13 0.107271 1 O pz 301 -0.106935 12 H s
Vector 23 Occ=2.000000D+00 E=-4.849670D-01
MO Center= -1.0D-01, 1.5D-01, 5.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.223716 2 C s 97 0.165727 4 O s
130 -0.164714 5 C s 95 0.157000 4 O py
65 0.147639 3 C px 93 0.143513 4 O s
74 0.126285 3 C py 91 0.111406 4 O py
99 0.109383 4 O py 72 -0.105762 3 C s
Vector 24 Occ=2.000000D+00 E=-4.754072D-01
MO Center= 2.7D-01, -1.7D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.162870 5 C s 7 0.145468 1 O px
72 0.143294 3 C s 268 -0.136407 10 C px
36 -0.127738 2 C px 124 -0.127326 5 C py
182 0.114674 7 C py 239 0.113591 9 C px
43 -0.112568 2 C s 11 0.106087 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651174D-01
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157590 9 C py 153 0.145503 6 C py
122 -0.141251 5 C s 181 -0.111103 7 C px
236 0.111240 9 C py 211 -0.110085 8 C py
94 0.104356 4 O px 209 0.104114 8 C s
149 0.101756 6 C py 182 -0.099172 7 C py
Vector 26 Occ=2.000000D+00 E=-4.489043D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156872 9 C px 152 0.151123 6 C px
322 -0.132815 14 H s 352 0.129840 17 H s
269 -0.127896 10 C py 182 -0.127114 7 C py
153 -0.124296 6 C py 240 -0.111017 9 C py
235 0.109890 9 C px 148 0.105512 6 C px
Vector 27 Occ=2.000000D+00 E=-4.327249D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172512 1 O px 94 -0.164971 4 O px
95 0.144426 4 O py 97 0.143968 4 O s
130 0.137322 5 C s 11 0.133032 1 O px
36 -0.129789 2 C px 66 -0.124047 3 C py
37 0.118829 2 C py 3 0.117415 1 O px
Vector 28 Occ=2.000000D+00 E=-4.106737D-01
MO Center= -3.6D-01, -6.3D-03, 8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.182114 4 O pz 100 0.154915 4 O pz
125 0.153622 5 C pz 67 0.140257 3 C pz
92 0.124155 4 O pz 38 -0.118932 2 C pz
154 0.114260 6 C pz 270 0.111277 10 C pz
9 -0.100257 1 O pz 121 0.097751 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.877632D-01
MO Center= 1.4D+00, 4.1D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158108 8 C px 152 0.138735 6 C px
181 -0.136246 7 C px 342 0.135826 16 H s
239 -0.134044 9 C px 268 0.133143 10 C px
341 0.117326 16 H s 206 0.110982 8 C px
214 0.100868 8 C px 240 -0.100544 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806638D-01
MO Center= 6.8D-02, 3.9D-01, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247289 4 O pz 100 0.210965 4 O pz
92 0.168486 4 O pz 67 0.138688 3 C pz
212 -0.137410 8 C pz 241 -0.133799 9 C pz
183 -0.123537 7 C pz 270 -0.108691 10 C pz
63 0.094217 3 C pz 154 -0.093238 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717709D-01
MO Center= 8.7D-01, 3.7D-01, -4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136415 8 C py 124 0.127019 5 C py
322 -0.124899 14 H s 182 0.120049 7 C py
153 -0.118431 6 C py 240 0.114719 9 C py
8 0.111973 1 O py 269 -0.110418 10 C py
43 -0.109845 2 C s 352 -0.107692 17 H s
Vector 32 Occ=2.000000D+00 E=-3.565758D-01
MO Center= -1.8D+00, -8.6D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268491 1 O py 12 0.214900 1 O py
4 0.187529 1 O py 10 -0.182853 1 O s
6 -0.136447 1 O s 94 0.134142 4 O px
7 0.131823 1 O px 66 0.132311 3 C py
11 0.120227 1 O px 98 0.117037 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925049D-01
MO Center= -1.1D+00, -6.9D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.298153 1 O pz 13 0.275738 1 O pz
5 0.205160 1 O pz 212 0.128352 8 C pz
125 -0.123425 5 C pz 183 0.123481 7 C pz
303 0.112285 12 H s 313 -0.112221 13 H s
96 0.110881 4 O pz 270 -0.108851 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.845717D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265713 4 O py 99 0.258841 4 O py
94 0.250123 4 O px 98 0.243721 4 O px
91 0.186173 4 O py 90 0.173746 4 O px
37 0.160700 2 C py 130 -0.144053 5 C s
123 0.133375 5 C px 217 -0.124290 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810606D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219421 6 C pz 241 -0.218650 9 C pz
245 -0.181706 9 C pz 158 0.178501 6 C pz
183 0.167074 7 C pz 270 -0.165814 10 C pz
150 0.144172 6 C pz 237 -0.143940 9 C pz
187 0.138879 7 C pz 274 -0.137728 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774586D-01
MO Center= -3.1D-01, -3.7D-01, 7.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254075 1 O pz 13 0.237862 1 O pz
125 0.184917 5 C pz 5 0.175027 1 O pz
212 -0.174107 8 C pz 129 0.147722 5 C pz
216 -0.144864 8 C pz 121 0.119617 5 C pz
208 -0.114441 8 C pz 270 0.111957 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.268229D-02
MO Center= 9.7D-02, 2.7D-01, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.303863 5 C pz 71 0.298381 3 C pz
67 0.236021 3 C pz 216 0.235022 8 C pz
100 -0.224257 4 O pz 162 -0.213647 6 C pz
96 -0.202057 4 O pz 220 0.190922 8 C pz
278 -0.186161 10 C pz 212 0.178774 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.665768D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.476919 10 C pz 249 0.452542 9 C pz
191 -0.395299 7 C pz 162 0.359777 6 C pz
274 -0.314865 10 C pz 245 0.311415 9 C pz
158 0.302419 6 C pz 187 -0.303844 7 C pz
154 0.206782 6 C pz 183 -0.206860 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.631501D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.963207 2 C s 131 4.537228 5 C px
217 3.927806 8 C s 130 3.062182 5 C s
159 -2.329666 6 C s 246 -2.158030 9 C s
354 -1.978448 17 H s 72 1.958800 3 C s
74 1.448988 3 C py 247 1.354136 9 C px
Vector 40 Occ=0.000000D+00 E=-6.863364D-04
MO Center= 1.7D+00, 1.4D-01, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.126476 2 C s 188 -2.359399 7 C s
344 2.295026 16 H s 334 1.939881 15 H s
218 -1.894544 8 C px 364 -1.728743 18 H s
277 -1.647588 10 C py 159 -1.426669 6 C s
131 1.251778 5 C px 247 1.231293 9 C px
Vector 41 Occ=0.000000D+00 E= 5.770914D-03
MO Center= 8.7D-01, 6.3D-01, -4.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.217578 9 C s 217 3.063340 8 C s
334 -2.465304 15 H s 354 2.345129 17 H s
324 -2.270054 14 H s 130 2.195123 5 C s
275 -2.103970 10 C s 190 1.996429 7 C py
160 -1.852323 6 C px 219 -1.830301 8 C py
Vector 42 Occ=0.000000D+00 E= 1.152117D-02
MO Center= 4.7D-01, 8.8D-02, -2.8D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.016706 12 H s 314 -1.016935 13 H s
220 -0.758057 8 C pz 191 0.563840 7 C pz
46 0.489447 2 C pz 249 0.456050 9 C pz
71 0.401441 3 C pz 216 -0.312042 8 C pz
129 -0.282050 5 C pz 133 -0.265319 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.071078D-02
MO Center= -9.9D-02, -6.4D-02, 5.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.961021 18 H s 130 -3.486555 5 C s
277 3.218135 10 C py 334 3.027954 15 H s
344 -3.023826 16 H s 72 -2.869422 3 C s
246 2.780704 9 C s 218 2.414830 8 C px
131 -2.393540 5 C px 190 -2.251876 7 C py
Vector 44 Occ=0.000000D+00 E= 2.544341D-02
MO Center= -8.4D-02, -1.5D+00, 3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.588317 12 H s 314 -3.583255 13 H s
46 2.369268 2 C pz 75 -1.491910 3 C pz
133 1.020881 5 C pz 249 -0.594461 9 C pz
191 -0.343471 7 C pz 17 -0.246131 1 O pz
104 0.239244 4 O pz 44 0.233288 2 C px
Vector 45 Occ=0.000000D+00 E= 2.721515D-02
MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.114419 5 C s 354 -4.754310 17 H s
324 -4.225903 14 H s 344 4.123758 16 H s
248 -4.094811 9 C py 218 -3.925754 8 C px
161 3.794524 6 C py 217 3.609699 8 C s
246 -3.363267 9 C s 43 -3.222565 2 C s
Vector 46 Occ=0.000000D+00 E= 3.959356D-02
MO Center= -1.9D-01, -1.4D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.018957 9 C s 130 -8.995930 5 C s
72 -8.244048 3 C s 131 -8.106335 5 C px
161 -5.848673 6 C py 159 4.260426 6 C s
43 -4.048591 2 C s 188 3.925250 7 C s
275 3.899470 10 C s 73 -3.369892 3 C px
Vector 47 Occ=0.000000D+00 E= 5.192881D-02
MO Center= 9.9D-01, 1.4D+00, -4.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.054776 8 C s 130 11.936925 5 C s
188 -8.328150 7 C s 190 6.877435 7 C py
159 -6.275040 6 C s 334 -6.284016 15 H s
43 -5.202144 2 C s 218 -4.982263 8 C px
275 -4.999564 10 C s 324 4.967633 14 H s
Vector 48 Occ=0.000000D+00 E= 5.920331D-02
MO Center= 1.5D+00, 5.3D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.557313 13 H s 304 -1.519077 12 H s
133 1.404135 5 C pz 75 -1.145508 3 C pz
220 -0.862434 8 C pz 162 -0.633567 6 C pz
278 -0.626688 10 C pz 249 0.262356 9 C pz
191 -0.243485 7 C pz 187 0.220239 7 C pz
Vector 49 Occ=0.000000D+00 E= 6.192447D-02
MO Center= -4.3D-03, -1.3D+00, 3.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.063131 2 C s 364 7.135598 18 H s
130 -5.776417 5 C s 354 -5.179008 17 H s
188 5.062916 7 C s 277 4.684565 10 C py
248 -4.212231 9 C py 72 -3.638192 3 C s
275 -3.389631 10 C s 74 2.662446 3 C py
Vector 50 Occ=0.000000D+00 E= 7.390920D-02
MO Center= -2.4D-01, -1.0D+00, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.386694 2 C s 131 16.846242 5 C px
246 -9.678997 9 C s 159 -8.808045 6 C s
74 8.361727 3 C py 45 6.349469 2 C py
73 6.181112 3 C px 188 -5.779158 7 C s
72 5.456612 3 C s 130 5.137509 5 C s
Vector 51 Occ=0.000000D+00 E= 7.746573D-02
MO Center= 1.0D+00, 3.8D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.386093 9 C pz 162 -1.357883 6 C pz
133 1.318509 5 C pz 75 -1.029852 3 C pz
304 -0.727307 12 H s 314 0.728986 13 H s
278 -0.673693 10 C pz 46 -0.466238 2 C pz
313 0.230193 13 H s 303 -0.226783 12 H s
Vector 52 Occ=0.000000D+00 E= 9.624340D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.982747 2 C s 131 15.536064 5 C px
217 13.814068 8 C s 130 11.748142 5 C s
159 -10.788699 6 C s 246 -8.934330 9 C s
73 7.513400 3 C px 72 7.340912 3 C s
188 -7.259020 7 C s 277 -5.960224 10 C py
Vector 53 Occ=0.000000D+00 E= 9.922274D-02
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.069710 8 C s 130 8.753490 5 C s
248 -7.972162 9 C py 275 -7.085912 10 C s
276 -4.653993 10 C px 131 4.543532 5 C px
73 -4.486871 3 C px 246 -4.492949 9 C s
160 -4.255519 6 C px 354 -4.158222 17 H s
Vector 54 Occ=0.000000D+00 E= 9.981024D-02
MO Center= 6.6D-01, -3.0D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.192618 5 C pz 304 -2.075984 12 H s
278 -1.944564 10 C pz 191 1.920392 7 C pz
314 1.884020 13 H s 162 -1.720970 6 C pz
75 -1.694910 3 C pz 73 -0.474955 3 C px
217 0.460040 8 C s 276 -0.403587 10 C px
Vector 55 Occ=0.000000D+00 E= 1.035777D-01
MO Center= 9.0D-01, 7.0D-02, -4.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.840443 8 C s 159 -14.801973 6 C s
275 -12.595252 10 C s 130 9.379639 5 C s
218 -9.100290 8 C px 188 -8.826292 7 C s
131 8.011846 5 C px 344 7.412351 16 H s
43 6.655618 2 C s 246 -6.192663 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082238D-01
MO Center= 2.5D+00, 1.2D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.041665 3 C s 188 -6.798762 7 C s
218 -6.589426 8 C px 334 6.342589 15 H s
277 -6.018191 10 C py 130 5.956205 5 C s
43 5.795625 2 C s 344 5.770145 16 H s
190 -5.378509 7 C py 246 -4.863474 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141280D-01
MO Center= 5.1D-02, -1.5D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.502781 2 C pz 314 -2.424290 13 H s
304 2.272786 12 H s 130 1.935494 5 C s
220 1.780830 8 C pz 191 -1.447305 7 C pz
217 1.219867 8 C s 188 -1.143722 7 C s
190 1.113081 7 C py 278 -1.113892 10 C pz
Vector 58 Occ=0.000000D+00 E= 1.145259D-01
MO Center= 2.8D+00, 4.6D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.451845 5 C s 190 9.274248 7 C py
72 8.789121 3 C s 188 -8.561328 7 C s
354 8.426120 17 H s 132 7.702703 5 C py
334 -7.476840 15 H s 246 -7.209411 9 C s
277 -6.983320 10 C py 217 6.819117 8 C s
Vector 59 Occ=0.000000D+00 E= 1.187632D-01
MO Center= 1.1D+00, -1.2D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.377304 7 C s 246 -14.537767 9 C s
219 -11.693007 8 C py 364 9.876940 18 H s
277 8.577224 10 C py 275 -7.243095 10 C s
248 -6.919654 9 C py 324 -6.766016 14 H s
159 5.818818 6 C s 161 5.009996 6 C py
Vector 60 Occ=0.000000D+00 E= 1.263868D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.807680 9 C pz 220 3.635993 8 C pz
278 2.762571 10 C pz 191 -2.404358 7 C pz
162 1.424641 6 C pz 133 -1.355872 5 C pz
75 -0.518062 3 C pz 129 -0.499334 5 C pz
158 0.444420 6 C pz 247 -0.404893 9 C px
Vector 61 Occ=0.000000D+00 E= 1.282712D-01
MO Center= 9.8D-01, 3.7D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.567006 8 C s 188 -13.029474 7 C s
130 11.007267 5 C s 218 -9.155207 8 C px
159 -8.861628 6 C s 190 7.505462 7 C py
43 -7.090328 2 C s 246 6.602164 9 C s
73 -5.510387 3 C px 276 -5.284358 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302906D-01
MO Center= 4.8D-01, -1.1D+00, -8.8D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.419308 5 C s 217 20.394388 8 C s
43 -18.324878 2 C s 246 -14.586482 9 C s
248 -11.468291 9 C py 275 -10.856362 10 C s
218 -10.286558 8 C px 72 9.628984 3 C s
219 -7.957344 8 C py 131 7.727468 5 C px
Vector 63 Occ=0.000000D+00 E= 1.392004D-01
MO Center= 6.5D-02, -5.7D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.291285 12 H s 314 -5.304708 13 H s
133 4.715711 5 C pz 46 4.505370 2 C pz
75 -3.004689 3 C pz 162 -2.616627 6 C pz
191 1.187468 7 C pz 249 -0.873078 9 C pz
217 -0.487808 8 C s 274 -0.401069 10 C pz
Vector 64 Occ=0.000000D+00 E= 1.407530D-01
MO Center= 6.6D-02, 6.9D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.735227 8 C s 275 -14.113639 10 C s
159 -12.861974 6 C s 190 10.271869 7 C py
161 -9.297203 6 C py 72 -8.364026 3 C s
189 -8.397756 7 C px 276 -7.938758 10 C px
73 -6.814975 3 C px 324 5.921477 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486790D-01
MO Center= 3.4D-01, 1.4D+00, 1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.627520 2 C s 246 -21.776911 9 C s
74 16.459164 3 C py 131 15.538798 5 C px
73 14.628314 3 C px 188 13.822267 7 C s
161 13.591184 6 C py 190 -12.508730 7 C py
217 -12.310409 8 C s 324 -9.935867 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569411D-01
MO Center= 1.9D-01, -1.8D-02, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.143319 5 C pz 278 -4.432204 10 C pz
75 -3.257140 3 C pz 314 2.732770 13 H s
304 -2.701948 12 H s 191 -1.735702 7 C pz
249 1.425557 9 C pz 131 1.052419 5 C px
43 0.601523 2 C s 42 0.554034 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.590768D-01
MO Center= -3.9D-01, -4.7D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.501115 2 C pz 304 5.683364 12 H s
314 -5.677637 13 H s 75 -3.880236 3 C pz
162 2.815253 6 C pz 249 1.376713 9 C pz
191 -1.291697 7 C pz 220 -0.706021 8 C pz
44 0.584716 2 C px 73 -0.528095 3 C px
Vector 68 Occ=0.000000D+00 E= 1.624582D-01
MO Center= -6.8D-01, -1.1D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.058139 2 C s 246 -14.989130 9 C s
131 13.238637 5 C px 73 8.916316 3 C px
74 7.727366 3 C py 276 6.648112 10 C px
248 -6.157570 9 C py 354 -6.026394 17 H s
44 5.707168 2 C px 189 5.455564 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659433D-01
MO Center= 1.1D+00, 8.8D-01, -6.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.723235 7 C s 246 -15.736289 9 C s
217 -13.253662 8 C s 43 12.936035 2 C s
219 -12.643610 8 C py 189 9.732549 7 C px
73 7.243631 3 C px 130 -7.015297 5 C s
74 6.090794 3 C py 334 -5.660588 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706670D-01
MO Center= 4.8D-01, -4.6D-02, -4.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.729221 5 C pz 162 -4.091112 6 C pz
191 4.026606 7 C pz 220 -3.946850 8 C pz
278 -3.306599 10 C pz 249 3.279669 9 C pz
313 -1.573090 13 H s 303 1.558391 12 H s
75 -1.341964 3 C pz 314 1.044103 13 H s
Vector 71 Occ=0.000000D+00 E= 1.737155D-01
MO Center= 5.0D-01, 2.3D-01, 1.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.301714 9 C s 217 -22.057233 8 C s
43 -20.310700 2 C s 188 -15.926590 7 C s
275 15.898360 10 C s 74 -13.150853 3 C py
247 11.756288 9 C px 219 10.622026 8 C py
159 10.026553 6 C s 248 8.887929 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784409D-01
MO Center= 3.2D-01, -1.4D+00, 1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.762410 8 C s 275 -18.046889 10 C s
159 -13.727784 6 C s 364 13.529111 18 H s
248 -12.196313 9 C py 218 -10.007812 8 C px
276 -9.471300 10 C px 277 9.076758 10 C py
130 8.936875 5 C s 354 -7.523076 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868942D-01
MO Center= -4.1D-01, 2.1D-01, 8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.654371 7 C s 130 42.799216 5 C s
72 32.248617 3 C s 43 -17.553354 2 C s
132 16.195510 5 C py 276 15.379600 10 C px
248 13.308502 9 C py 277 -11.301441 10 C py
131 10.615972 5 C px 160 10.620424 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002383D-01
MO Center= 2.5D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.502586 9 C s 188 -28.270740 7 C s
219 27.664933 8 C py 275 26.018434 10 C s
217 -22.553987 8 C s 248 19.956420 9 C py
189 -13.490833 7 C px 247 11.959181 9 C px
130 -11.484957 5 C s 72 -7.390431 3 C s
Vector 75 Occ=0.000000D+00 E= 2.089232D-01
MO Center= 6.8D-01, -9.7D-02, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.380912 5 C s 246 -59.877776 9 C s
72 44.256778 3 C s 131 27.090755 5 C px
43 -25.442148 2 C s 217 25.004530 8 C s
189 22.806073 7 C px 161 22.473861 6 C py
219 -22.262473 8 C py 275 -18.835794 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151354D-01
MO Center= 1.3D+00, 1.2D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.909033 8 C s 159 -23.560222 6 C s
275 -16.496601 10 C s 189 -13.741996 7 C px
72 -12.549496 3 C s 188 -11.733431 7 C s
43 10.568482 2 C s 218 -8.231385 8 C px
246 7.760158 9 C s 190 6.519646 7 C py
Vector 77 Occ=0.000000D+00 E= 2.205926D-01
MO Center= 1.1D-02, -8.3D-01, 1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 5.946670 10 C pz 249 -5.027556 9 C pz
162 4.363154 6 C pz 133 -4.099549 5 C pz
191 -4.086163 7 C pz 220 3.980492 8 C pz
217 -3.473103 8 C s 46 3.452599 2 C pz
314 -2.807401 13 H s 131 -2.777941 5 C px
Vector 78 Occ=0.000000D+00 E= 2.208484D-01
MO Center= -1.0D-01, -2.2D-02, 7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.374930 8 C s 159 -44.693348 6 C s
131 37.307840 5 C px 188 -35.323868 7 C s
43 31.782500 2 C s 130 30.899563 5 C s
275 -29.246381 10 C s 190 15.620528 7 C py
218 -14.512440 8 C px 132 13.945378 5 C py
Vector 79 Occ=0.000000D+00 E= 2.255117D-01
MO Center= -1.7D-01, -2.4D-01, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.585880 2 C s 131 36.003751 5 C px
74 29.255631 3 C py 188 -27.893804 7 C s
159 -27.387527 6 C s 73 22.377073 3 C px
247 17.782540 9 C px 219 16.571968 8 C py
72 14.280067 3 C s 276 13.249770 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350508D-01
MO Center= 5.2D-02, 1.2D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.020167 5 C s 246 -19.980112 9 C s
72 19.308704 3 C s 43 -17.660967 2 C s
189 13.863009 7 C px 217 -12.751940 8 C s
74 -12.000386 3 C py 131 9.774844 5 C px
219 -9.121321 8 C py 159 8.485355 6 C s
Vector 81 Occ=0.000000D+00 E= 2.622936D-01
MO Center= 8.1D-01, 6.1D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.858276 8 C s 275 -21.938226 10 C s
219 -14.429053 8 C py 188 13.504481 7 C s
190 13.225980 7 C py 247 -13.069828 9 C px
246 -12.587904 9 C s 248 -12.612176 9 C py
160 -10.449103 6 C px 72 -8.716721 3 C s
Vector 82 Occ=0.000000D+00 E= 2.656055D-01
MO Center= 1.2D+00, 1.9D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.715155 7 C s 246 -28.431997 9 C s
219 -23.915891 8 C py 159 18.120325 6 C s
277 15.592078 10 C py 218 14.540625 8 C px
248 -14.322117 9 C py 247 -14.175353 9 C px
189 13.875972 7 C px 130 -13.404772 5 C s
Vector 83 Occ=0.000000D+00 E= 2.712302D-01
MO Center= 8.5D-02, 2.6D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.263729 7 C s 246 -34.682750 9 C s
43 23.147353 2 C s 219 -22.796292 8 C py
217 -18.869249 8 C s 189 16.179723 7 C px
130 -15.598360 5 C s 159 11.430800 6 C s
74 8.758032 3 C py 132 -8.795192 5 C py
Vector 84 Occ=0.000000D+00 E= 2.763072D-01
MO Center= -4.7D-01, -6.6D-01, 8.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.006339 8 C s 72 -32.715760 3 C s
276 -24.931576 10 C px 73 -23.005050 3 C px
188 22.920391 7 C s 248 -22.767033 9 C py
246 21.866538 9 C s 161 -21.408106 6 C py
275 -19.430637 10 C s 131 -18.059560 5 C px
Vector 85 Occ=0.000000D+00 E= 2.827150D-01
MO Center= -2.0D+00, 1.2D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.334934 5 C pz 46 -4.158540 2 C pz
304 -4.000010 12 H s 314 3.905736 13 H s
162 -3.330231 6 C pz 278 -2.641715 10 C pz
75 -2.297741 3 C pz 104 2.065479 4 O pz
191 1.973351 7 C pz 303 -1.605826 12 H s
Vector 86 Occ=0.000000D+00 E= 2.843356D-01
MO Center= 9.3D-01, 2.6D-01, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.755259 5 C s 43 -24.086820 2 C s
246 -22.770633 9 C s 72 20.043001 3 C s
217 18.855818 8 C s 161 14.717315 6 C py
218 -13.074002 8 C px 188 -11.825294 7 C s
275 -11.160208 10 C s 219 -10.584546 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891442D-01
MO Center= 1.1D+00, -2.6D-02, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.248283 2 C s 188 -15.620013 7 C s
247 15.252493 9 C px 159 -14.353427 6 C s
73 13.545662 3 C px 276 11.386062 10 C px
72 10.285041 3 C s 160 10.243024 6 C px
218 -9.118633 8 C px 354 -9.066740 17 H s
Vector 88 Occ=0.000000D+00 E= 3.022876D-01
MO Center= -1.4D+00, -7.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.171545 2 C s 217 -43.281253 8 C s
73 25.245206 3 C px 276 24.315905 10 C px
74 22.083817 3 C py 246 -19.517342 9 C s
72 19.298293 3 C s 131 18.597281 5 C px
160 13.524227 6 C px 275 13.347631 10 C s
Vector 89 Occ=0.000000D+00 E= 3.127894D-01
MO Center= -1.2D+00, -8.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 32.029669 9 C s 43 -25.739989 2 C s
72 -18.990220 3 C s 131 -17.794196 5 C px
276 -12.663965 10 C px 161 -10.428794 6 C py
130 -9.741422 5 C s 73 -9.643291 3 C px
74 -9.442790 3 C py 219 9.019832 8 C py
Vector 90 Occ=0.000000D+00 E= 3.143710D-01
MO Center= -2.6D+00, -9.0D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.552052 2 C pz 75 -5.665963 3 C pz
314 -5.587599 13 H s 304 5.458790 12 H s
17 -2.733801 1 O pz 104 2.088108 4 O pz
313 -1.739822 13 H s 303 1.477568 12 H s
42 1.437738 2 C pz 133 1.078050 5 C pz
Vector 91 Occ=0.000000D+00 E= 3.188228D-01
MO Center= 5.5D-01, 6.6D-01, -7.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.148039 5 C s 43 23.646813 2 C s
188 22.822206 7 C s 74 20.571210 3 C py
190 -14.557541 7 C py 132 -14.279479 5 C py
72 -11.891402 3 C s 248 -11.189251 9 C py
218 10.793568 8 C px 73 8.714212 3 C px
Vector 92 Occ=0.000000D+00 E= 3.243224D-01
MO Center= -7.6D-01, -2.3D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.000649 5 C s 131 16.839127 5 C px
72 15.918078 3 C s 188 -15.788116 7 C s
246 -15.317009 9 C s 74 11.994851 3 C py
159 -9.324631 6 C s 161 8.373007 6 C py
276 7.815528 10 C px 160 7.544008 6 C px
Vector 93 Occ=0.000000D+00 E= 3.328142D-01
MO Center= 1.2D+00, 7.2D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.968142 7 C s 248 -23.303885 9 C py
246 -21.777591 9 C s 275 -14.596616 10 C s
190 -13.999644 7 C py 219 -13.519991 8 C py
277 13.042359 10 C py 217 12.192022 8 C s
161 11.521232 6 C py 160 -11.026978 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388765D-01
MO Center= 8.7D-01, 7.9D-01, -3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.681061 8 C s 159 -24.334492 6 C s
218 -21.067362 8 C px 275 -20.576723 10 C s
72 -18.507408 3 C s 276 -17.566315 10 C px
43 12.629844 2 C s 160 -12.375421 6 C px
190 11.783845 7 C py 189 -10.359014 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524643D-01
MO Center= -9.1D-02, 1.5D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.654490 2 C s 74 26.107070 3 C py
217 -24.686718 8 C s 130 -22.944216 5 C s
73 20.916788 3 C px 132 -14.433809 5 C py
161 14.426212 6 C py 276 13.839673 10 C px
190 -13.363753 7 C py 188 12.865658 7 C s
Vector 96 Occ=0.000000D+00 E= 3.690024D-01
MO Center= -1.3D+00, -7.2D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.396847 8 C s 72 -25.165492 3 C s
276 -19.253772 10 C px 43 -17.482850 2 C s
74 -17.376745 3 C py 160 -16.597966 6 C px
73 -16.438480 3 C px 275 -14.838158 10 C s
188 13.115527 7 C s 246 12.573118 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760550D-01
MO Center= 4.6D-02, -9.1D-02, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.576935 8 C s 159 -10.289119 6 C s
190 7.751988 7 C py 275 -7.416734 10 C s
276 -7.056604 10 C px 188 -6.722167 7 C s
130 6.411776 5 C s 131 6.415294 5 C px
248 -5.950123 9 C py 160 -5.660387 6 C px
Vector 98 Occ=0.000000D+00 E= 4.032565D-01
MO Center= -2.6D-01, -1.6D-02, 6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.585304 5 C s 246 -29.637606 9 C s
72 21.893227 3 C s 131 20.567175 5 C px
217 15.889158 8 C s 188 -13.292307 7 C s
159 -12.672995 6 C s 14 11.053673 1 O s
161 10.418642 6 C py 275 -10.114933 10 C s
Vector 99 Occ=0.000000D+00 E= 4.107974D-01
MO Center= -8.4D-02, -4.6D-01, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.262206 2 C s 131 23.168578 5 C px
74 14.288237 3 C py 217 14.233216 8 C s
159 -13.793234 6 C s 246 -12.448557 9 C s
14 -10.530664 1 O s 364 9.542987 18 H s
271 -8.818199 10 C s 275 -8.791344 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145280D-01
MO Center= -1.4D+00, -1.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.334879 2 C s 130 -33.262512 5 C s
72 -24.157249 3 C s 188 16.989804 7 C s
246 12.763866 9 C s 161 -12.266980 6 C py
74 11.748827 3 C py 73 10.630846 3 C px
189 -8.817337 7 C px 160 -8.172817 6 C px
Vector 101 Occ=0.000000D+00 E= 4.357364D-01
MO Center= 1.4D+00, 5.0D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.474250 7 C s 72 9.949813 3 C s
217 -9.863860 8 C s 130 7.348450 5 C s
275 6.993993 10 C s 276 6.732186 10 C px
242 -5.962561 9 C s 160 5.835563 6 C px
155 4.695501 6 C s 248 4.676314 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370969D-01
MO Center= 1.9D+00, 5.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.459207 2 C s 217 -13.893128 8 C s
276 11.136964 10 C px 74 9.096936 3 C py
131 8.111223 5 C px 73 7.619354 3 C px
246 -7.656730 9 C s 72 6.541752 3 C s
218 6.047450 8 C px 160 5.691454 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401199D-01
MO Center= 1.1D+00, 3.6D-01, -7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.065206 5 C pz 75 -1.198611 3 C pz
278 -1.189958 10 C pz 162 -0.911681 6 C pz
217 -0.872076 8 C s 42 -0.673171 2 C pz
71 0.569703 3 C pz 276 0.523472 10 C px
72 0.503249 3 C s 43 0.439890 2 C s
Vector 104 Occ=0.000000D+00 E= 4.572793D-01
MO Center= 3.2D-01, 1.6D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.748113 8 C s 131 11.143417 5 C px
246 -9.525857 9 C s 101 7.263908 4 O s
275 -6.539863 10 C s 132 6.363972 5 C py
130 6.216228 5 C s 74 -6.072922 3 C py
14 -5.464093 1 O s 155 -5.454579 6 C s
Vector 105 Occ=0.000000D+00 E= 4.672284D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.540569 2 C pz 304 3.877663 12 H s
314 -3.853955 13 H s 303 2.644446 12 H s
313 -2.629756 13 H s 75 -1.773909 3 C pz
278 1.290995 10 C pz 17 -1.158107 1 O pz
249 -0.871997 9 C pz 302 -0.831672 12 H s
Vector 106 Occ=0.000000D+00 E= 4.732087D-01
MO Center= 8.3D-02, 3.6D-02, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.198125 5 C s 43 14.865746 2 C s
246 13.700639 9 C s 72 -11.982314 3 C s
189 -7.756565 7 C px 161 -6.994344 6 C py
219 6.941687 8 C py 184 -5.658790 7 C s
68 5.523450 3 C s 74 5.081692 3 C py
Vector 107 Occ=0.000000D+00 E= 4.847512D-01
MO Center= 6.0D-01, 4.8D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.108922 5 C s 43 -24.668699 2 C s
72 21.097455 3 C s 188 -16.561406 7 C s
246 -10.065673 9 C s 160 9.591096 6 C px
189 9.287090 7 C px 74 -7.992826 3 C py
277 -7.751409 10 C py 161 6.594596 6 C py
Vector 108 Occ=0.000000D+00 E= 4.933514D-01
MO Center= 9.4D-02, 4.4D-02, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.822307 8 C s 43 -16.972243 2 C s
275 -15.862030 10 C s 131 -11.502245 5 C px
74 -11.054096 3 C py 68 -10.704559 3 C s
248 -10.645026 9 C py 276 -10.367482 10 C px
72 -8.162873 3 C s 271 7.725811 10 C s
Vector 109 Occ=0.000000D+00 E= 5.009652D-01
MO Center= -2.5D-01, -8.7D-01, 8.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.362304 10 C pz 188 0.850930 7 C s
274 -0.838730 10 C pz 271 -0.820457 10 C s
75 0.721667 3 C pz 314 -0.725220 13 H s
303 -0.714988 12 H s 43 0.677640 2 C s
242 0.667498 9 C s 46 -0.619665 2 C pz
Vector 110 Occ=0.000000D+00 E= 5.025524D-01
MO Center= 1.2D+00, -2.7D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.195356 10 C s 242 9.493217 9 C s
246 -8.403246 9 C s 188 4.853102 7 C s
218 4.790491 8 C px 132 -4.715438 5 C py
74 4.566356 3 C py 213 -4.337658 8 C s
190 -4.146521 7 C py 101 -3.923640 4 O s
Vector 111 Occ=0.000000D+00 E= 5.146685D-01
MO Center= 8.3D-01, 6.0D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.898887 7 C s 43 17.594800 2 C s
130 -14.302383 5 C s 74 9.572048 3 C py
184 -7.487473 7 C s 132 -7.236260 5 C py
213 7.191056 8 C s 248 -7.144668 9 C py
246 -6.787420 9 C s 219 -6.039553 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156694D-01
MO Center= 2.3D+00, 4.4D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.015833 7 C s 43 2.684153 2 C s
130 -2.060590 5 C s 46 1.383633 2 C pz
314 -1.347306 13 H s 74 1.328034 3 C py
304 1.178418 12 H s 184 -1.034485 7 C s
213 1.011164 8 C s 248 -1.011682 9 C py
Vector 113 Occ=0.000000D+00 E= 5.195516D-01
MO Center= -7.3D-01, -1.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.954689 8 C s 188 -12.934115 7 C s
39 11.745884 2 C s 130 11.079779 5 C s
131 8.918709 5 C px 132 8.594857 5 C py
74 -6.673869 3 C py 73 -6.626332 3 C px
246 5.981337 9 C s 160 -5.524342 6 C px
Vector 114 Occ=0.000000D+00 E= 5.256843D-01
MO Center= 1.1D+00, 5.1D-01, -6.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.459774 5 C pz 191 0.938889 7 C pz
187 -0.873997 7 C pz 217 0.805273 8 C s
303 -0.763948 12 H s 43 -0.717801 2 C s
42 -0.691406 2 C pz 245 0.664402 9 C pz
313 0.654951 13 H s 74 -0.648721 3 C py
Vector 115 Occ=0.000000D+00 E= 5.598187D-01
MO Center= -1.9D-01, -6.4D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -3.074747 13 H s 42 2.944136 2 C pz
46 2.938631 2 C pz 75 -2.849761 3 C pz
303 2.687664 12 H s 304 1.206840 12 H s
278 1.148913 10 C pz 314 -1.033164 13 H s
162 0.986409 6 C pz 43 0.939143 2 C s
Vector 116 Occ=0.000000D+00 E= 5.612499D-01
MO Center= -3.7D-01, -5.8D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.661521 2 C s 188 9.103657 7 C s
130 -7.160603 5 C s 217 6.386185 8 C s
72 -6.311739 3 C s 39 6.103050 2 C s
160 -5.936813 6 C px 68 5.462938 3 C s
155 -4.882865 6 C s 184 4.592263 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713395D-01
MO Center= 2.7D-01, 9.4D-02, 1.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.598008 5 C pz 304 2.021386 12 H s
46 2.000347 2 C pz 314 -1.971021 13 H s
75 -1.829827 3 C pz 42 -1.561541 2 C pz
278 -1.371049 10 C pz 249 1.328547 9 C pz
158 -0.992326 6 C pz 245 -0.908005 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.847984D-01
MO Center= -7.2D-01, -1.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.792996 9 C s 72 21.004872 3 C s
217 -20.016877 8 C s 43 -17.742579 2 C s
130 17.166395 5 C s 159 14.126018 6 C s
189 14.060358 7 C px 161 11.974645 6 C py
219 -10.325324 8 C py 190 -8.952963 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918949D-01
MO Center= 1.1D+00, 3.7D-01, -6.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.264227 2 C pz 133 1.774815 5 C pz
220 1.662628 8 C pz 216 -1.533203 8 C pz
313 -1.209357 13 H s 303 1.151704 12 H s
71 -1.090185 3 C pz 191 -1.078987 7 C pz
249 -1.044216 9 C pz 187 1.004611 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068324D-01
MO Center= 1.4D+00, 1.5D-01, -6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.906809 8 C s 43 -18.094979 2 C s
213 -14.104506 8 C s 242 12.123504 9 C s
276 -11.300107 10 C px 275 -10.736447 10 C s
184 9.099284 7 C s 248 -8.763519 9 C py
271 -8.162496 10 C s 72 -7.955407 3 C s
Vector 121 Occ=0.000000D+00 E= 6.090945D-01
MO Center= 7.5D-01, 1.0D-02, -5.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.655290 8 C s 42 1.837492 2 C pz
162 1.533858 6 C pz 213 -1.353257 8 C s
303 1.298428 12 H s 275 -1.234099 10 C s
191 -1.200030 7 C pz 158 -1.166244 6 C pz
274 1.127096 10 C pz 43 -1.116010 2 C s
Vector 122 Occ=0.000000D+00 E= 6.165650D-01
MO Center= -1.3D+00, -1.1D+00, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.130616 9 C s 72 -19.416117 3 C s
130 -19.111645 5 C s 131 -17.366303 5 C px
43 -13.438233 2 C s 73 -13.064076 3 C px
159 12.115838 6 C s 161 -11.041253 6 C py
74 -10.633279 3 C py 276 -10.157372 10 C px
Vector 123 Occ=0.000000D+00 E= 6.205735D-01
MO Center= 1.1D+00, 2.2D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.623219 8 C s 131 15.823808 5 C px
159 -15.818318 6 C s 130 15.733447 5 C s
275 -14.294531 10 C s 68 12.205732 3 C s
188 -12.127089 7 C s 248 -11.259542 9 C py
242 9.823620 9 C s 276 -8.219999 10 C px
Vector 124 Occ=0.000000D+00 E= 6.278493D-01
MO Center= 5.4D-01, -4.2D-01, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.925313 2 C s 39 13.779847 2 C s
74 12.140578 3 C py 73 11.767847 3 C px
217 -11.300103 8 C s 184 -9.443868 7 C s
130 -8.983831 5 C s 277 -8.505001 10 C py
247 7.730257 9 C px 242 7.311057 9 C s
Vector 125 Occ=0.000000D+00 E= 6.287013D-01
MO Center= 8.0D-02, -2.7D-01, 5.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.983990 2 C s 39 2.012515 2 C s
74 1.918852 3 C py 73 1.905630 3 C px
42 1.891477 2 C pz 159 -1.821095 6 C s
313 -1.351466 13 H s 277 -1.343816 10 C py
71 -1.225386 3 C pz 191 1.129316 7 C pz
Vector 126 Occ=0.000000D+00 E= 6.326814D-01
MO Center= 1.3D+00, 2.9D-01, -9.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.589206 2 C s 159 -24.319773 6 C s
217 24.306361 8 C s 131 16.034665 5 C px
188 -15.859779 7 C s 213 -15.364598 8 C s
275 -11.845664 10 C s 39 11.403235 2 C s
74 11.442981 3 C py 246 -11.184896 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396655D-01
MO Center= 1.0D+00, 3.9D-01, -4.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.415086 5 C pz 278 -2.964462 10 C pz
162 -2.833068 6 C pz 249 2.581554 9 C pz
220 -2.448116 8 C pz 191 2.387835 7 C pz
129 -1.610885 5 C pz 188 1.515803 7 C s
158 1.505878 6 C pz 216 1.370896 8 C pz
Vector 128 Occ=0.000000D+00 E= 6.423531D-01
MO Center= 1.3D+00, 2.8D-01, -9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.794809 7 C s 219 -16.322704 8 C py
247 -14.647449 9 C px 130 -13.305134 5 C s
246 -11.258828 9 C s 72 -10.850493 3 C s
159 10.498462 6 C s 155 9.093173 6 C s
275 -8.981462 10 C s 277 8.256479 10 C py
Vector 129 Occ=0.000000D+00 E= 6.599040D-01
MO Center= 1.4D-01, -2.3D-01, 2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.624167 2 C s 131 18.481604 5 C px
159 -11.154963 6 C s 74 9.227536 3 C py
68 -9.047105 3 C s 73 8.428365 3 C px
246 -7.493782 9 C s 213 7.409595 8 C s
184 6.823502 7 C s 39 6.775537 2 C s
Vector 130 Occ=0.000000D+00 E= 6.637219D-01
MO Center= 1.2D+00, 3.4D-01, -7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.174508 2 C s 129 -1.161148 5 C pz
46 -1.024569 2 C pz 130 -0.977288 5 C s
133 0.917952 5 C pz 71 0.881817 3 C pz
304 -0.707444 12 H s 188 0.696253 7 C s
42 -0.638705 2 C pz 303 -0.640429 12 H s
Vector 131 Occ=0.000000D+00 E= 6.714069D-01
MO Center= 9.3D-01, 3.4D-01, -1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.766035 8 C s 130 11.585751 5 C s
188 -6.415460 7 C s 275 -6.031349 10 C s
218 -5.615310 8 C px 131 5.378534 5 C px
159 -5.325691 6 C s 246 -4.897785 9 C s
43 -4.416568 2 C s 72 3.862789 3 C s
Vector 132 Occ=0.000000D+00 E= 6.715712D-01
MO Center= 1.5D+00, 1.1D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.475558 8 C s 130 47.649134 5 C s
188 -27.078292 7 C s 275 -23.187838 10 C s
218 -22.964866 8 C px 43 -21.990814 2 C s
131 20.131920 5 C px 159 -20.102595 6 C s
246 -17.981953 9 C s 72 15.928603 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754404D-01
MO Center= 9.7D-01, 1.4D-01, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.635696 8 C s 246 -13.062403 9 C s
248 -11.707444 9 C py 242 11.365948 9 C s
275 -10.915218 10 C s 184 -9.476466 7 C s
131 8.578344 5 C px 219 -6.817893 8 C py
130 6.666712 5 C s 276 -6.469819 10 C px
Vector 134 Occ=0.000000D+00 E= 6.775599D-01
MO Center= 8.2D-01, 9.0D-01, -3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.967438 9 C s 43 -22.627058 2 C s
188 -22.630705 7 C s 190 19.512018 7 C py
161 -17.461263 6 C py 248 14.571114 9 C py
132 13.403966 5 C py 74 -13.102931 3 C py
277 -13.074929 10 C py 131 -9.788458 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915221D-01
MO Center= 5.9D-01, 1.7D-01, -1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.295653 3 C pz 42 -0.864003 2 C pz
129 -0.679170 5 C pz 55 -0.550786 2 C dxz
231 -0.531818 8 C dyz 43 0.520132 2 C s
302 -0.486064 12 H s 312 0.487219 13 H s
200 -0.461382 7 C dxz 274 0.395375 10 C pz
Vector 136 Occ=0.000000D+00 E= 7.073132D-01
MO Center= 2.6D-01, 1.8D-01, 1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.304011 2 C s 74 11.986111 3 C py
271 -8.596200 10 C s 131 8.365330 5 C px
155 8.039706 6 C s 159 -8.003801 6 C s
73 7.372751 3 C px 130 -5.897842 5 C s
126 -5.622055 5 C s 132 -5.583954 5 C py
Vector 137 Occ=0.000000D+00 E= 7.146987D-01
MO Center= 6.0D-01, 1.0D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.776764 9 C s 131 -11.809604 5 C px
126 9.516523 5 C s 39 -9.298024 2 C s
242 -8.232783 9 C s 72 -7.327182 3 C s
43 -7.063585 2 C s 248 6.433270 9 C py
130 -6.195372 5 C s 155 5.963968 6 C s
Vector 138 Occ=0.000000D+00 E= 7.313285D-01
MO Center= -2.9D-01, -2.0D-01, 7.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.359443 3 C s 126 -14.538329 5 C s
39 -10.370520 2 C s 271 10.252745 10 C s
188 -7.980682 7 C s 217 7.424442 8 C s
14 7.317015 1 O s 184 6.502988 7 C s
130 6.417131 5 C s 213 -5.377355 8 C s
Vector 139 Occ=0.000000D+00 E= 7.421686D-01
MO Center= 5.9D-01, 1.6D-01, -1.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.759318 2 C pz 129 1.663954 5 C pz
42 1.575550 2 C pz 133 -1.454047 5 C pz
71 -1.338584 3 C pz 314 -1.246935 13 H s
304 1.224293 12 H s 313 -1.141665 13 H s
278 1.117651 10 C pz 303 1.115488 12 H s
Vector 140 Occ=0.000000D+00 E= 7.665973D-01
MO Center= 7.3D-02, 6.0D-02, 3.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.248922 2 C pz 71 -1.131244 3 C pz
274 -0.731686 10 C pz 187 -0.643414 7 C pz
246 0.575082 9 C s 158 0.532243 6 C pz
313 -0.511742 13 H s 303 0.492918 12 H s
245 0.458877 9 C pz 55 0.447989 2 C dxz
Vector 141 Occ=0.000000D+00 E= 7.709110D-01
MO Center= 1.6D+00, 5.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.223642 6 C s 184 -14.013321 7 C s
271 13.828823 10 C s 126 -12.795093 5 C s
213 11.584831 8 C s 242 -11.287147 9 C s
218 -5.332922 8 C px 127 -5.130520 5 C px
214 -4.963125 8 C px 275 -4.952682 10 C s
Vector 142 Occ=0.000000D+00 E= 7.788765D-01
MO Center= 1.4D+00, 2.2D-01, -9.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.891660 9 C s 188 -12.946357 7 C s
39 9.498792 2 C s 215 -8.256802 8 C py
217 7.939703 8 C s 242 -7.723572 9 C s
219 7.616612 8 C py 185 7.572296 7 C px
190 7.151326 7 C py 43 -6.625713 2 C s
Vector 143 Occ=0.000000D+00 E= 7.911168D-01
MO Center= 8.5D-01, 2.0D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.021037 8 C s 72 14.358752 3 C s
130 11.198279 5 C s 39 -11.128691 2 C s
188 -10.058466 7 C s 276 8.976759 10 C px
161 7.623249 6 C py 246 -7.281970 9 C s
275 6.819688 10 C s 160 6.652991 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004269D-01
MO Center= -5.2D-01, -2.1D-01, 9.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.941254 3 C pz 129 -0.923405 5 C pz
133 0.785785 5 C pz 245 -0.679223 9 C pz
274 0.656486 10 C pz 42 -0.619545 2 C pz
300 -0.620039 11 H pz 84 -0.575122 3 C dxz
289 0.547972 10 C dyz 142 0.539052 5 C dxz
Vector 145 Occ=0.000000D+00 E= 8.108332D-01
MO Center= -3.2D-01, 2.8D-02, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.449783 2 C s 39 9.887377 2 C s
217 7.457069 8 C s 74 -6.784715 3 C py
271 6.438927 10 C s 70 5.656442 3 C py
188 5.679937 7 C s 73 -5.566776 3 C px
185 -4.748122 7 C px 276 -4.651154 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513146D-01
MO Center= -3.6D-02, -3.3D-01, 5.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.784111 5 C py 272 -8.963305 10 C px
43 8.785089 2 C s 39 8.143841 2 C s
130 -8.057609 5 C s 155 -7.365934 6 C s
14 -5.649825 1 O s 242 5.523763 9 C s
156 5.371237 6 C px 188 4.834583 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663739D-01
MO Center= 7.4D-01, -6.3D-02, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.334878 8 C s 126 19.445828 5 C s
39 18.243015 2 C s 68 -15.320129 3 C s
43 -9.965212 2 C s 276 -9.942432 10 C px
73 -9.009391 3 C px 74 -8.119064 3 C py
160 -7.119007 6 C px 248 -7.057596 9 C py
Vector 148 Occ=0.000000D+00 E= 9.243255D-01
MO Center= 1.0D-01, -4.4D-01, 3.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.141923 5 C pz 274 0.969652 10 C pz
86 0.958152 3 C dyz 278 -0.942188 10 C pz
245 -0.834096 9 C pz 129 -0.784834 5 C pz
84 0.681500 3 C dxz 360 0.645989 17 H pz
158 -0.542195 6 C pz 289 0.544295 10 C dyz
Vector 149 Occ=0.000000D+00 E= 9.338423D-01
MO Center= 1.4D+00, 5.0D-01, -9.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.380829 10 C s 155 -10.020357 6 C s
128 7.886893 5 C py 273 7.641291 10 C py
186 -7.484837 7 C py 157 7.331705 6 C py
244 -5.687529 9 C py 242 -5.185512 9 C s
246 -5.115576 9 C s 184 4.988074 7 C s
Vector 150 Occ=0.000000D+00 E= 9.418020D-01
MO Center= -3.7D-01, -2.7D-01, 9.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.567175 5 C py 155 -11.799199 6 C s
271 11.541993 10 C s 70 -7.385564 3 C py
217 -6.365330 8 C s 246 -5.759760 9 C s
72 5.613414 3 C s 101 5.566601 4 O s
131 4.995360 5 C px 39 -4.842409 2 C s
Vector 151 Occ=0.000000D+00 E= 9.431893D-01
MO Center= 7.4D-01, -4.6D-02, -4.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.138308 5 C py 155 -2.723934 6 C s
271 2.681465 10 C s 70 -1.632736 3 C py
217 -1.398111 8 C s 46 1.339145 2 C pz
101 1.296840 4 O s 304 1.274709 12 H s
246 -1.207703 9 C s 42 1.182441 2 C pz
Vector 152 Occ=0.000000D+00 E= 9.564491D-01
MO Center= 1.7D-02, 3.3D-02, 4.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.750417 5 C s 246 -11.834081 9 C s
131 10.480659 5 C px 72 9.608668 3 C s
68 -8.044796 3 C s 188 -7.345179 7 C s
127 -7.113849 5 C px 242 -6.356717 9 C s
271 5.489613 10 C s 69 -5.193298 3 C px
Vector 153 Occ=0.000000D+00 E= 9.839217D-01
MO Center= 1.0D-02, -1.7D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.807509 10 C s 213 8.006967 8 C s
242 -6.888596 9 C s 188 -6.778868 7 C s
126 6.386289 5 C s 128 6.169039 5 C py
39 -5.504443 2 C s 214 -5.389519 8 C px
277 -4.887648 10 C py 132 4.405538 5 C py
Vector 154 Occ=0.000000D+00 E= 9.968199D-01
MO Center= -3.6D-01, -7.0D-01, 5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.186290 2 C pz 71 -1.245498 3 C pz
129 0.929333 5 C pz 158 -0.915162 6 C pz
187 0.888609 7 C pz 245 0.876609 9 C pz
303 0.880403 12 H s 313 -0.877524 13 H s
216 -0.854738 8 C pz 86 0.788555 3 C dyz
Vector 155 Occ=0.000000D+00 E= 1.003562D+00
MO Center= 1.7D-01, -2.4D-02, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.432888 5 C px 43 6.350881 2 C s
39 6.189507 2 C s 68 -5.915540 3 C s
242 5.829717 9 C s 132 5.768701 5 C py
213 -5.051868 8 C s 155 -4.641650 6 C s
188 -4.236262 7 C s 276 4.141719 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007715D+00
MO Center= 9.4D-01, 2.6D-01, -5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.898295 5 C pz 158 -1.338708 6 C pz
216 1.266169 8 C pz 287 1.029173 10 C dxz
245 -0.972943 9 C pz 200 -0.934571 7 C dxz
173 0.865909 6 C dyz 71 -0.627369 3 C pz
55 -0.624181 2 C dxz 260 -0.625011 9 C dyz
Vector 157 Occ=0.000000D+00 E= 1.038579D+00
MO Center= 2.9D-01, 5.8D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.000598 2 C s 43 6.630964 2 C s
128 -6.374545 5 C py 70 5.551890 3 C py
127 5.208549 5 C px 155 5.069202 6 C s
271 -5.023595 10 C s 72 4.504514 3 C s
246 -4.510385 9 C s 73 4.116163 3 C px
Vector 158 Occ=0.000000D+00 E= 1.038745D+00
MO Center= -5.4D-01, 1.2D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.199939 2 C s 43 8.658091 2 C s
128 -8.376965 5 C py 70 7.296218 3 C py
127 6.911554 5 C px 271 -6.660615 10 C s
155 6.589051 6 C s 72 6.070334 3 C s
246 -6.087277 9 C s 73 5.412475 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056745D+00
MO Center= 9.0D-01, -3.9D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.813782 10 C pz 245 1.763359 9 C pz
129 1.415602 5 C pz 216 -1.164128 8 C pz
231 0.926988 8 C dyz 370 0.873665 18 H pz
171 0.773278 6 C dxz 158 -0.745754 6 C pz
142 0.678575 5 C dxz 249 -0.650437 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.074880D+00
MO Center= -3.1D-01, -5.0D-01, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.227834 5 C s 155 -4.482911 6 C s
43 4.420689 2 C s 68 -4.246046 3 C s
39 3.431843 2 C s 213 -3.446171 8 C s
130 -2.546563 5 C s 72 -2.352317 3 C s
271 -2.361414 10 C s 159 -2.013994 6 C s
Vector 161 Occ=0.000000D+00 E= 1.075098D+00
MO Center= 2.7D-01, 4.8D-02, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.456594 5 C s 155 -9.491853 6 C s
43 9.333299 2 C s 68 -8.324910 3 C s
213 -7.160841 8 C s 39 6.924652 2 C s
130 -5.754572 5 C s 72 -5.362180 3 C s
271 -4.793504 10 C s 159 -4.099209 6 C s
Vector 162 Occ=0.000000D+00 E= 1.078816D+00
MO Center= -8.3D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.944934 5 C s 72 19.775634 3 C s
242 -14.976582 9 C s 246 -14.366827 9 C s
188 -13.206766 7 C s 184 -11.573682 7 C s
213 10.223377 8 C s 155 9.079334 6 C s
271 8.737027 10 C s 161 8.692599 6 C py
Vector 163 Occ=0.000000D+00 E= 1.099942D+00
MO Center= 1.0D+00, -8.5D-02, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.563786 10 C s 155 9.778009 6 C s
128 -8.120323 5 C py 72 6.799211 3 C s
242 6.604489 9 C s 217 -5.308470 8 C s
130 4.995156 5 C s 184 -4.639240 7 C s
157 -4.277056 6 C py 70 4.237667 3 C py
Vector 164 Occ=0.000000D+00 E= 1.105091D+00
MO Center= -7.1D-01, -2.5D-01, 9.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.190897 2 C s 127 11.634433 5 C px
68 10.808238 3 C s 126 -10.098583 5 C s
39 9.042604 2 C s 131 9.035124 5 C px
69 8.387596 3 C px 14 -6.643572 1 O s
271 -6.009453 10 C s 74 4.655050 3 C py
Vector 165 Occ=0.000000D+00 E= 1.106949D+00
MO Center= 4.8D-01, 1.5D-01, 1.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.517358 2 C s 127 1.362057 5 C px
260 -1.186468 9 C dyz 271 -1.160939 10 C s
75 -1.132609 3 C pz 131 1.093297 5 C px
39 1.072940 2 C s 68 1.076186 3 C s
86 1.022003 3 C dyz 42 0.980029 2 C pz
Vector 166 Occ=0.000000D+00 E= 1.121409D+00
MO Center= -6.8D-01, 4.7D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.707731 10 C s 127 -19.584884 5 C px
155 19.150656 6 C s 68 -16.633646 3 C s
213 16.299359 8 C s 242 -16.259596 9 C s
43 -15.266832 2 C s 184 -13.462649 7 C s
74 -11.846026 3 C py 246 11.836446 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126430D+00
MO Center= -9.7D-01, 3.7D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.082211 3 C pz 100 1.702107 4 O pz
46 -1.582204 2 C pz 104 -1.522097 4 O pz
55 -1.256432 2 C dxz 84 1.146626 3 C dxz
133 -1.120385 5 C pz 271 -0.948772 10 C s
314 0.836106 13 H s 304 -0.829656 12 H s
Vector 168 Occ=0.000000D+00 E= 1.135651D+00
MO Center= 3.1D-01, 3.5D-02, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.513859 9 C s 126 23.584159 5 C s
155 -23.342151 6 C s 184 23.077473 7 C s
213 -21.070383 8 C s 271 -14.401142 10 C s
217 -10.711595 8 C s 186 -10.489981 7 C py
214 10.308574 8 C px 243 -8.049172 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151506D+00
MO Center= -1.2D+00, -3.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.782726 5 C pz 304 -1.484657 12 H s
46 -1.401227 2 C pz 129 -1.323289 5 C pz
314 1.324161 13 H s 13 -1.208626 1 O pz
43 1.154508 2 C s 100 -1.069832 4 O pz
271 0.995021 10 C s 130 -0.978040 5 C s
Vector 170 Occ=0.000000D+00 E= 1.153774D+00
MO Center= -1.2D+00, -6.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.868894 2 C s 184 -19.600971 7 C s
213 18.485448 8 C s 155 18.171424 6 C s
242 -16.515481 9 C s 271 15.757488 10 C s
130 -14.419709 5 C s 126 -11.915084 5 C s
127 -8.601162 5 C px 186 8.549313 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162681D+00
MO Center= -1.8D-01, 7.1D-02, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.230018 10 C s 126 -15.018021 5 C s
184 -13.445223 7 C s 68 11.742893 3 C s
155 10.791908 6 C s 242 -10.379136 9 C s
213 9.166144 8 C s 273 8.265064 10 C py
217 -8.107209 8 C s 188 7.244960 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175115D+00
MO Center= 1.0D+00, -3.6D-01, -5.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.749609 8 C s 43 -10.839748 2 C s
276 -8.220000 10 C px 74 -7.863837 3 C py
73 -7.078582 3 C px 155 -7.047503 6 C s
275 -7.024424 10 C s 72 -6.588009 3 C s
242 5.994249 9 C s 184 -5.330169 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179456D+00
MO Center= -8.2D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.092362 5 C s 271 -18.631698 10 C s
184 16.401655 7 C s 213 -14.403380 8 C s
155 -14.322257 6 C s 39 -12.726141 2 C s
127 10.397835 5 C px 242 10.041194 9 C s
273 -9.025605 10 C py 186 -6.442095 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203448D+00
MO Center= 3.2D-01, 4.6D-01, 1.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.996693 7 C s 271 -17.069604 10 C s
127 13.041399 5 C px 130 12.806366 5 C s
68 12.705182 3 C s 242 12.724949 9 C s
155 -11.566785 6 C s 188 -10.838506 7 C s
156 -9.604268 6 C px 72 8.536469 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219920D+00
MO Center= -1.5D+00, -9.5D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.004879 2 C pz 57 2.373593 2 C dyz
314 -2.056307 13 H s 304 2.009687 12 H s
13 1.559208 1 O pz 302 -1.263450 12 H s
312 1.258289 13 H s 213 -1.188049 8 C s
75 -1.154154 3 C pz 17 -1.099965 1 O pz
Vector 176 Occ=0.000000D+00 E= 1.222039D+00
MO Center= -6.4D-02, 4.0D-01, 5.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.875485 9 C s 155 10.564072 6 C s
217 -9.018283 8 C s 130 -8.848999 5 C s
126 8.090499 5 C s 68 -7.924849 3 C s
184 7.891890 7 C s 128 -7.323218 5 C py
213 -7.095439 8 C s 219 6.969573 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225111D+00
MO Center= 4.2D-01, -7.6D-02, -8.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.863193 8 C s 126 -18.018233 5 C s
242 -10.741419 9 C s 43 10.645716 2 C s
244 -7.717789 9 C py 184 -6.913229 7 C s
214 -6.605097 8 C px 155 6.139448 6 C s
186 5.399316 7 C py 271 5.394087 10 C s
Vector 178 Occ=0.000000D+00 E= 1.246518D+00
MO Center= -3.6D-01, -5.4D-01, 7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.538041 2 C dxz 42 1.506588 2 C pz
57 1.438474 2 C dyz 200 -1.395992 7 C dxz
287 -1.174719 10 C dxz 86 0.989195 3 C dyz
46 -0.875791 2 C pz 231 0.849736 8 C dyz
84 0.636666 3 C dxz 144 0.579281 5 C dyz
Vector 179 Occ=0.000000D+00 E= 1.254888D+00
MO Center= 7.3D-02, -1.5D-02, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.796921 2 C s 246 8.357401 9 C s
68 7.890108 3 C s 159 -6.708471 6 C s
72 -6.649297 3 C s 189 -6.654265 7 C px
217 6.385529 8 C s 219 6.082979 8 C py
242 -5.991632 9 C s 74 5.794805 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258252D+00
MO Center= -2.7D-01, -7.7D-02, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.002936 8 C s 184 -8.310206 7 C s
43 8.252503 2 C s 39 7.968955 2 C s
68 7.802576 3 C s 275 -6.661702 10 C s
131 6.394470 5 C px 159 -5.670907 6 C s
242 -5.604789 9 C s 156 4.808737 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286852D+00
MO Center= 7.4D-01, 2.2D-01, -2.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.915735 5 C s 43 10.809302 2 C s
217 -9.646199 8 C s 271 -8.571803 10 C s
68 -7.840733 3 C s 74 7.038087 3 C py
246 -6.943643 9 C s 242 6.747432 9 C s
73 6.137187 3 C px 188 5.928532 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290093D+00
MO Center= 6.7D-01, 6.6D-02, -2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.606473 2 C pz 42 1.472917 2 C pz
144 1.461302 5 C dyz 231 1.413557 8 C dyz
171 1.338964 6 C dxz 260 1.267044 9 C dyz
314 1.266526 13 H s 304 -1.199186 12 H s
258 1.191855 9 C dxz 302 1.114670 12 H s
Vector 183 Occ=0.000000D+00 E= 1.300245D+00
MO Center= 3.4D-01, 3.6D-01, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.689474 5 C s 271 -17.534592 10 C s
68 14.003080 3 C s 217 -12.527554 8 C s
155 -9.652555 6 C s 159 9.296732 6 C s
242 6.894484 9 C s 275 6.916672 10 C s
127 6.408081 5 C px 273 -6.388719 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316324D+00
MO Center= 1.1D+00, 5.7D-02, -6.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.654512 2 C s 43 6.471962 2 C s
97 -6.479926 4 O s 70 4.939155 3 C py
242 -4.329183 9 C s 128 -3.978270 5 C py
217 3.880047 8 C s 69 -3.546937 3 C px
68 -3.449371 3 C s 159 -3.204820 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333857D+00
MO Center= 1.6D-01, 2.1D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.308103 2 C pz 55 1.573125 2 C dxz
231 -1.472880 8 C dyz 86 1.343192 3 C dyz
173 1.319609 6 C dyz 71 -1.231779 3 C pz
200 1.216390 7 C dxz 287 1.209074 10 C dxz
312 -1.111096 13 H s 129 1.058611 5 C pz
Vector 186 Occ=0.000000D+00 E= 1.336253D+00
MO Center= 1.7D+00, 1.4D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.621910 5 C s 242 11.169801 9 C s
246 -8.969970 9 C s 271 -8.800908 10 C s
72 8.523660 3 C s 131 8.545000 5 C px
189 4.350041 7 C px 277 -4.198512 10 C py
188 -4.168475 7 C s 155 -3.603483 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339425D+00
MO Center= 8.7D-01, 4.3D-01, -4.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.236682 9 C s 242 -10.133612 9 C s
215 -9.237460 8 C py 188 -9.145511 7 C s
271 -8.691838 10 C s 43 -7.667384 2 C s
217 6.915402 8 C s 244 -6.680179 9 C py
68 6.574287 3 C s 73 -6.085523 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347524D+00
MO Center= 8.1D-01, 1.2D-01, -3.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.081472 2 C s 155 -11.487323 6 C s
242 -11.249984 9 C s 217 -10.518847 8 C s
271 9.404384 10 C s 213 9.137834 8 C s
131 8.707852 5 C px 72 8.112166 3 C s
276 7.982227 10 C px 246 -6.812607 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362544D+00
MO Center= 9.2D-01, 4.1D-01, -5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.099593 6 C s 184 -12.944210 7 C s
43 11.101724 2 C s 242 10.626879 9 C s
185 10.121227 7 C px 272 -8.890695 10 C px
156 8.444645 6 C px 243 -8.217060 9 C px
215 -7.487816 8 C py 126 -7.231504 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373754D+00
MO Center= 1.2D+00, 3.6D-01, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.102848 10 C dyz 202 1.916835 7 C dyz
42 1.392805 2 C pz 171 1.321999 6 C dxz
200 1.277591 7 C dxz 258 -1.153134 9 C dxz
142 0.966126 5 C dxz 302 0.947364 12 H s
312 -0.929037 13 H s 229 -0.820101 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383157D+00
MO Center= 9.7D-01, 2.1D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 2.074479 8 C dxz 142 -1.702322 5 C dxz
258 -1.519323 9 C dxz 84 -1.127834 3 C dxz
260 1.091548 9 C dyz 173 -1.046093 6 C dyz
55 1.017723 2 C dxz 71 -0.945541 3 C pz
144 -0.946033 5 C dyz 42 0.929769 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.384018D+00
MO Center= 9.9D-01, 2.3D-01, -5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.909309 7 C s 242 8.814486 9 C s
217 8.592133 8 C s 126 -7.316463 5 C s
213 -6.842573 8 C s 214 5.068567 8 C px
246 -4.582722 9 C s 275 -4.461595 10 C s
271 -4.402793 10 C s 130 3.991030 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400043D+00
MO Center= 4.1D-01, 4.3D-01, 5.4D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.855450 5 C s 155 -8.870584 6 C s
213 -8.758463 8 C s 68 -7.382281 3 C s
188 -7.395332 7 C s 271 6.943788 10 C s
157 6.198236 6 C py 186 -4.681155 7 C py
247 4.141758 9 C px 70 3.734210 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408234D+00
MO Center= 3.7D-01, 1.1D-01, 8.5D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.106244 7 C s 155 -8.225918 6 C s
246 8.203368 9 C s 97 -7.076177 4 O s
69 -6.812715 3 C px 68 6.695224 3 C s
242 6.424988 9 C s 213 -6.382086 8 C s
219 5.671057 8 C py 189 -5.075781 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417373D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.969918 8 C s 184 -16.582972 7 C s
271 15.449785 10 C s 242 -14.946637 9 C s
246 7.403559 9 C s 128 6.356015 5 C py
161 -6.302578 6 C py 72 -6.005865 3 C s
214 -5.941860 8 C px 244 -5.883218 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428530D+00
MO Center= -2.3D-01, -2.4D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.651024 6 C s 43 12.990267 2 C s
242 -9.165744 9 C s 130 -8.860616 5 C s
213 8.876935 8 C s 70 7.504009 3 C py
97 -6.666908 4 O s 184 -6.636054 7 C s
74 6.360844 3 C py 73 6.166583 3 C px
Vector 197 Occ=0.000000D+00 E= 1.435760D+00
MO Center= -1.4D+00, -1.7D+00, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.272139 2 C pz 302 3.375309 12 H s
312 -3.359628 13 H s 313 -2.952741 13 H s
303 2.893270 12 H s 57 -2.601506 2 C dyz
55 2.319582 2 C dxz 128 -2.029279 5 C py
155 2.025154 6 C s 38 2.010191 2 C pz
Vector 198 Occ=0.000000D+00 E= 1.438699D+00
MO Center= 7.4D-03, 8.7D-02, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.207271 5 C py 157 12.904804 6 C py
155 -12.805928 6 C s 272 -11.861062 10 C px
184 9.177251 7 C s 185 8.597037 7 C px
215 -8.520948 8 C py 243 -7.499588 9 C px
126 7.007632 5 C s 156 6.801006 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487117D+00
MO Center= 6.5D-01, -1.6D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.414086 5 C s 271 -17.059479 10 C s
155 -14.107961 6 C s 68 -11.604177 3 C s
184 10.427930 7 C s 242 10.452489 9 C s
217 -8.339911 8 C s 273 -6.977644 10 C py
130 -5.954501 5 C s 275 5.786833 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494154D+00
MO Center= -2.3D-01, -2.5D-01, 6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.697093 10 C s 130 13.179427 5 C s
126 -12.684751 5 C s 188 -11.902078 7 C s
242 -10.974724 9 C s 155 10.829484 6 C s
213 10.544666 8 C s 217 10.356891 8 C s
68 8.512445 3 C s 131 8.054652 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511190D+00
MO Center= -1.2D+00, -1.2D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.122383 5 C s 39 15.028372 2 C s
43 14.746770 2 C s 271 -11.519929 10 C s
155 -10.361487 6 C s 184 9.789228 7 C s
217 9.112610 8 C s 242 8.231360 9 C s
68 -7.874606 3 C s 213 -6.191721 8 C s
Vector 202 Occ=0.000000D+00 E= 1.531847D+00
MO Center= 6.2D-02, 4.4D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.330597 7 C s 155 11.956409 6 C s
184 -11.886738 7 C s 213 8.544078 8 C s
246 -8.534946 9 C s 190 -6.811565 7 C py
248 -6.487954 9 C py 277 6.029244 10 C py
132 -5.612231 5 C py 159 5.538533 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537163D+00
MO Center= 1.9D+00, 3.8D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.529502 8 C s 130 25.539897 5 C s
275 -16.347403 10 C s 159 -14.952091 6 C s
188 -13.059706 7 C s 131 12.864304 5 C px
246 -12.646708 9 C s 218 -12.263930 8 C px
213 -10.977229 8 C s 248 -9.619471 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544623D+00
MO Center= -5.7D-02, -7.0D-01, 5.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.200149 9 C s 271 -13.649155 10 C s
155 -12.093971 6 C s 213 -12.139472 8 C s
126 10.503462 5 C s 184 8.756964 7 C s
128 7.523976 5 C py 39 6.696648 2 C s
97 5.777323 4 O s 70 -5.339916 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567514D+00
MO Center= 1.2D+00, 5.5D-01, -8.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.228913 7 C dyz 229 -2.177247 8 C dxz
289 2.139461 10 C dyz 260 -2.019240 9 C dyz
142 -1.959868 5 C dxz 171 1.807221 6 C dxz
133 1.596883 5 C pz 278 -1.459905 10 C pz
162 -1.443533 6 C pz 191 1.398405 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.574726D+00
MO Center= 6.6D-01, 4.0D-01, -1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.635052 6 C s 43 15.234941 2 C s
246 -12.881527 9 C s 184 -11.401929 7 C s
188 10.408595 7 C s 190 -10.035772 7 C py
74 9.663665 3 C py 271 -9.268162 10 C s
217 -8.530876 8 C s 161 8.212898 6 C py
Vector 207 Occ=0.000000D+00 E= 1.602127D+00
MO Center= -8.9D-01, -7.0D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.022796 2 C s 271 12.503694 10 C s
128 10.750305 5 C py 126 -10.495212 5 C s
131 9.428259 5 C px 73 7.319351 3 C px
159 -6.831730 6 C s 272 -6.114879 10 C px
74 5.870325 3 C py 246 -5.285856 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604260D+00
MO Center= 1.1D+00, 4.2D-01, -5.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.081048 5 C dyz 287 -2.801265 10 C dxz
43 2.470963 2 C s 231 -2.413032 8 C dyz
173 2.315933 6 C dyz 200 2.286038 7 C dxz
258 -2.094591 9 C dxz 260 -1.646886 9 C dyz
171 1.561120 6 C dxz 271 1.551476 10 C s
Vector 209 Occ=0.000000D+00 E= 1.643349D+00
MO Center= -1.6D+00, -8.5D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.656620 2 C s 68 -12.879386 3 C s
126 12.816443 5 C s 217 10.893752 8 C s
35 -8.128730 2 C s 130 7.426864 5 C s
43 -6.349088 2 C s 155 -6.234668 6 C s
97 -6.071679 4 O s 58 -5.927598 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694389D+00
MO Center= 3.2D-01, 5.8D-02, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.404780 2 C s 126 -6.291946 5 C s
188 -5.285105 7 C s 130 4.720859 5 C s
218 -4.496701 8 C px 277 -4.392470 10 C py
155 4.230244 6 C s 69 3.976512 3 C px
72 3.677379 3 C s 159 -3.611645 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702584D+00
MO Center= 7.0D-02, 1.3D-01, 3.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.625743 5 C s 43 -12.380285 2 C s
130 8.006811 5 C s 68 -7.952403 3 C s
69 -7.338808 3 C px 271 -7.102612 10 C s
155 -7.024274 6 C s 184 6.832302 7 C s
242 6.000329 9 C s 213 -5.876972 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742366D+00
MO Center= 1.3D+00, 4.1D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.869243 7 C s 246 3.713757 9 C s
39 3.588728 2 C s 219 3.557999 8 C py
247 3.097796 9 C px 43 2.935643 2 C s
242 2.840143 9 C s 352 -2.847426 17 H s
189 -2.819218 7 C px 362 -2.829460 18 H s
Vector 213 Occ=0.000000D+00 E= 1.783548D+00
MO Center= 1.4D-01, -4.9D-01, 3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.327753 2 C s 271 -10.598572 10 C s
127 6.302577 5 C px 126 6.071928 5 C s
242 5.749921 9 C s 128 -5.205093 5 C py
70 4.906266 3 C py 273 -4.782993 10 C py
68 -3.561267 3 C s 35 -3.284332 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800580D+00
MO Center= -2.0D+00, -1.5D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.733501 5 C dxz 86 1.375543 3 C dyz
84 1.269504 3 C dxz 113 -1.199230 4 O dxz
289 -1.136111 10 C dyz 57 1.036083 2 C dyz
28 0.983422 1 O dyz 171 -0.766931 6 C dxz
115 -0.750346 4 O dyz 260 0.594758 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.876969D+00
MO Center= 1.5D+00, 7.5D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.497441 2 C s 43 4.895788 2 C s
246 -4.576351 9 C s 185 3.866318 7 C px
215 -3.792924 8 C py 128 3.614398 5 C py
199 3.446826 7 C dxy 69 3.357158 3 C px
131 3.253322 5 C px 141 -3.264619 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.895956D+00
MO Center= -2.2D+00, -8.6D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.559736 2 C dyz 84 1.785655 3 C dxz
142 1.540816 5 C dxz 312 1.496853 13 H s
302 -1.482414 12 H s 28 -1.385325 1 O dyz
115 -1.014449 4 O dyz 86 0.968081 3 C dyz
42 -0.947315 2 C pz 304 0.930197 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924529D+00
MO Center= -6.1D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.657113 2 C s 155 -8.206278 6 C s
184 7.063805 7 C s 170 -5.525145 6 C dxy
127 4.877539 5 C px 213 -4.666580 8 C s
156 -3.872623 6 C px 199 -3.864332 7 C dxy
35 -3.811405 2 C s 69 3.825811 3 C px
Vector 218 Occ=0.000000D+00 E= 1.964005D+00
MO Center= -2.2D+00, -7.3D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.729564 2 C dxz 86 -1.288418 3 C dyz
26 1.157484 1 O dxz 28 1.071973 1 O dyz
144 1.059806 5 C dyz 13 0.961857 1 O pz
57 -0.922642 2 C dyz 115 -0.911436 4 O dyz
113 0.904102 4 O dxz 312 -0.667231 13 H s
Vector 219 Occ=0.000000D+00 E= 1.982437D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.532077 8 C s 213 6.464158 8 C s
242 -4.534080 9 C s 257 -4.080654 9 C dxy
228 -3.971935 8 C dxy 244 -3.132357 9 C py
275 -3.121831 10 C s 230 2.859412 8 C dyy
72 -2.814156 3 C s 155 -2.372458 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999390D+00
MO Center= 1.9D+00, 7.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.209001 7 C s 39 -4.485886 2 C s
43 -4.321296 2 C s 198 3.533444 7 C dxx
286 -3.441453 10 C dxy 213 -3.406919 8 C s
155 -3.354919 6 C s 159 3.037180 6 C s
217 -3.009640 8 C s 230 -2.836750 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.038117D+00
MO Center= 9.0D-01, 1.4D-01, -4.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.848208 9 C s 184 7.945535 7 C s
213 -7.402118 8 C s 271 -7.140451 10 C s
155 -6.867546 6 C s 126 5.346855 5 C s
257 5.282209 9 C dxy 286 4.814968 10 C dxy
127 4.287157 5 C px 214 3.945381 8 C px
Vector 222 Occ=0.000000D+00 E= 2.095950D+00
MO Center= 3.3D-01, 1.5D-01, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.623338 9 C s 213 -6.961021 8 C s
267 -6.832670 10 C s 184 6.693984 7 C s
39 -6.642211 2 C s 68 6.462207 3 C s
140 6.424133 5 C dxx 151 -6.017126 6 C s
169 -5.991311 6 C dxx 217 -5.702704 8 C s
Vector 223 Occ=0.000000D+00 E= 2.142498D+00
MO Center= -1.2D+00, -3.4D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.451569 5 C dxy 43 -4.763883 2 C s
83 4.169879 3 C dxy 170 3.400014 6 C dxy
69 -3.297705 3 C px 362 3.254057 18 H s
292 -2.832751 11 H s 288 -2.807280 10 C dyy
246 2.512885 9 C s 151 -2.301510 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155176D+00
MO Center= -2.2D+00, -8.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.946433 2 C dxz 84 -1.691315 3 C dxz
26 1.620287 1 O dxz 86 1.598018 3 C dyz
312 -1.567199 13 H s 302 1.557250 12 H s
115 1.087868 4 O dyz 113 -0.991245 4 O dxz
100 -0.961705 4 O pz 144 -0.873745 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211047D+00
MO Center= 3.3D-02, -1.8D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.773076 6 C dxy 155 7.346765 6 C s
126 -6.865532 5 C s 184 -5.944792 7 C s
143 -5.629910 5 C dyy 322 5.545866 14 H s
43 -5.130394 2 C s 285 5.131405 10 C dxx
271 4.989630 10 C s 10 -4.645541 1 O s
Vector 226 Occ=0.000000D+00 E= 2.233577D+00
MO Center= -1.8D+00, -9.5D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.807155 2 C s 130 -7.545244 5 C s
217 -5.656238 8 C s 10 -5.578779 1 O s
74 5.425866 3 C py 288 4.621994 10 C dyy
362 -4.635323 18 H s 271 -4.421379 10 C s
140 -4.072229 5 C dxx 170 -4.068817 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288539D+00
MO Center= 8.0D-01, 5.4D-01, -3.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.679990 7 C dyy 332 -11.290402 15 H s
184 -9.212902 7 C s 227 -8.769943 8 C dxx
180 8.313664 7 C s 342 8.134226 16 H s
322 7.525580 14 H s 170 7.020249 6 C dxy
213 6.681205 8 C s 209 -5.991154 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306368D+00
MO Center= 9.6D-01, -1.8D-01, -5.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.397179 9 C dxy 352 13.476525 17 H s
242 12.598243 9 C s 213 -12.492848 8 C s
227 12.150593 8 C dxx 342 -12.118662 16 H s
362 -9.119514 18 H s 288 8.695530 10 C dyy
238 -8.432089 9 C s 271 -8.267393 10 C s
Vector 229 Occ=0.000000D+00 E= 2.367987D+00
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.228002 8 C s 217 -7.248060 8 C s
170 6.749269 6 C dxy 257 -6.490285 9 C dxy
39 -6.456672 2 C s 332 -6.427579 15 H s
126 -6.344672 5 C s 201 6.318592 7 C dyy
184 -6.137128 7 C s 342 6.123168 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432522D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.823784 1 O s 39 -7.266034 2 C s
292 -6.374941 11 H s 271 6.313344 10 C s
257 -5.569450 9 C dxy 352 -4.777271 17 H s
288 -4.614392 10 C dyy 362 4.432098 18 H s
70 -4.394690 3 C py 83 -4.264416 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603235D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.657101 4 O s 70 -6.593463 3 C py
271 5.516477 10 C s 128 5.017352 5 C py
101 4.628623 4 O s 69 4.587752 3 C px
98 4.364111 4 O px 68 -4.069694 3 C s
99 -3.345444 4 O py 64 -3.024039 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611245D+00
MO Center= 4.3D-01, -8.9D-02, -1.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.520379 12 H s 312 -1.521363 13 H s
42 1.063761 2 C pz 133 0.740931 5 C pz
125 0.659857 5 C pz 121 -0.584133 5 C pz
301 -0.583541 12 H s 311 0.575006 13 H s
154 0.557946 6 C pz 150 -0.515489 6 C pz
Vector 233 Occ=0.000000D+00 E= 2.633560D+00
MO Center= -1.4D+00, 3.6D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.464883 2 C s 74 8.415811 3 C py
141 -6.065929 5 C dxy 97 -5.825957 4 O s
170 -5.849535 6 C dxy 73 5.560954 3 C px
130 -4.999354 5 C s 322 -4.650793 14 H s
82 4.350847 3 C dxx 332 4.369432 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656677D+00
MO Center= 4.4D-01, -3.5D-01, -1.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.826294 13 H s 302 1.791612 12 H s
46 -1.389243 2 C pz 42 1.206919 2 C pz
304 -1.070663 12 H s 314 1.065385 13 H s
311 0.701432 13 H s 301 -0.697093 12 H s
183 -0.645349 7 C pz 38 0.605503 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.771996D+00
MO Center= -1.5D+00, -7.3D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.572941 8 C s 246 -6.314918 9 C s
72 6.188640 3 C s 276 4.830881 10 C px
130 3.877354 5 C s 160 3.588844 6 C px
131 3.479877 5 C px 188 -3.415511 7 C s
73 3.283077 3 C px 161 3.279059 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782440D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181413 7 C pz 241 -1.181560 9 C pz
179 -0.875485 7 C pz 237 0.875598 9 C pz
231 -0.712674 8 C dyz 287 0.413110 10 C dxz
144 -0.370225 5 C dyz 171 -0.362551 6 C dxz
154 0.340410 6 C pz 187 -0.327440 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790403D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375951 8 C pz 208 -1.008576 8 C pz
270 -0.759861 10 C pz 154 -0.711197 6 C pz
46 -0.569580 2 C pz 266 0.558983 10 C pz
200 -0.542232 7 C dxz 304 -0.542360 12 H s
314 0.532353 13 H s 150 0.524264 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817303D+00
MO Center= 1.4D+00, 3.9D-01, -9.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.204125 2 C s 68 5.085819 3 C s
127 4.682437 5 C px 126 -4.481027 5 C s
352 -3.806626 17 H s 332 -3.209133 15 H s
131 3.103623 5 C px 69 3.064377 3 C px
246 -2.532086 9 C s 39 2.166750 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826811D+00
MO Center= -1.8D-01, -4.1D-01, 6.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.104334 3 C pz 57 -0.867155 2 C dyz
84 -0.842134 3 C dxz 270 0.810811 10 C pz
63 -0.728394 3 C pz 125 0.724818 5 C pz
302 -0.690628 12 H s 312 0.661836 13 H s
314 -0.613172 13 H s 266 -0.595589 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855745D+00
MO Center= 4.2D-01, 3.4D-01, 4.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.099202 6 C pz 270 -0.869659 10 C pz
84 -0.842918 3 C dxz 144 -0.826106 5 C dyz
312 0.810182 13 H s 302 -0.795611 12 H s
150 -0.779165 6 C pz 75 -0.679299 3 C pz
133 0.678127 5 C pz 46 0.668148 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895522D+00
MO Center= 1.1D+00, 3.5D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.152996 7 C s 43 3.800685 2 C s
362 -3.618061 18 H s 322 3.099104 14 H s
332 3.001217 15 H s 246 -2.688253 9 C s
352 -2.550620 17 H s 273 -2.247706 10 C py
130 -2.005263 5 C s 219 -1.810403 8 C py
Vector 242 Occ=0.000000D+00 E= 2.901938D+00
MO Center= 2.1D-01, 2.6D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202488 3 C pz 125 -0.978673 5 C pz
63 -0.808940 3 C pz 71 -0.685090 3 C pz
121 0.682198 5 C pz 42 0.610000 2 C pz
302 0.586993 12 H s 312 -0.573981 13 H s
129 0.554566 5 C pz 133 -0.485481 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987346D+00
MO Center= 1.2D+00, 3.7D-01, -7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.535155 2 C s 271 -4.504196 10 C s
342 4.431084 16 H s 126 3.762172 5 C s
213 3.773308 8 C s 214 -3.764043 8 C px
127 3.617484 5 C px 273 -3.477533 10 C py
155 -3.264492 6 C s 131 3.173064 5 C px
Vector 244 Occ=0.000000D+00 E= 3.011110D+00
MO Center= 7.2D-01, 1.3D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.104475 10 C s 43 -4.304558 2 C s
242 -4.312052 9 C s 97 3.289343 4 O s
352 -2.507960 17 H s 68 -2.402172 3 C s
288 -2.350021 10 C dyy 213 2.269249 8 C s
362 2.182395 18 H s 140 2.021057 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054960D+00
MO Center= 1.0D+00, 3.6D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.231689 2 C pz 312 -1.026083 13 H s
302 0.988210 12 H s 71 -0.795511 3 C pz
67 0.699430 3 C pz 254 0.590693 9 C dyz
165 0.582179 6 C dxz 223 -0.576256 8 C dxz
196 -0.560100 7 C dyz 171 -0.546747 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057354D+00
MO Center= 1.1D+00, 2.7D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.759051 10 C dxz 252 -0.678671 9 C dxz
194 0.657647 7 C dxz 225 0.658141 8 C dyz
144 -0.587748 5 C dyz 138 0.562209 5 C dyz
167 -0.536757 6 C dyz 165 -0.480018 6 C dxz
55 0.442334 2 C dxz 200 -0.392111 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063167D+00
MO Center= 1.1D+00, 4.2D-01, -6.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.050970 6 C s 184 -5.624071 7 C s
242 4.932648 9 C s 322 4.466406 14 H s
332 -3.933664 15 H s 186 3.817459 7 C py
352 3.558289 17 H s 157 -3.265506 6 C py
97 3.089305 4 O s 271 -3.102689 10 C s
Vector 248 Occ=0.000000D+00 E= 3.068275D+00
MO Center= 9.0D-02, -9.9D-02, 3.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.787472 6 C s 68 2.631261 3 C s
126 2.432860 5 C s 362 -2.375874 18 H s
127 2.300544 5 C px 288 2.210323 10 C dyy
140 -2.004810 5 C dxx 267 1.987967 10 C s
85 1.840734 3 C dyy 73 -1.752995 3 C px
Vector 249 Occ=0.000000D+00 E= 3.108051D+00
MO Center= -3.5D-01, -5.0D-02, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.641791 2 C s 97 4.319134 4 O s
213 3.621567 8 C s 39 3.410617 2 C s
342 3.125100 16 H s 74 2.948378 3 C py
352 -2.917459 17 H s 101 -2.741376 4 O s
214 -2.687030 8 C px 159 -2.596095 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130787D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926163 5 C pz 212 -0.887608 8 C pz
270 -0.851392 10 C pz 241 0.831063 9 C pz
183 0.819009 7 C pz 202 -0.814003 7 C dyz
154 -0.782907 6 C pz 289 -0.760433 10 C dyz
229 0.694826 8 C dxz 260 0.670900 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169513D+00
MO Center= 7.4D-01, 1.7D-01, -2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.568347 10 C s 184 -4.015268 7 C s
127 -3.785828 5 C px 43 3.320735 2 C s
242 -3.232390 9 C s 69 -3.192770 3 C px
10 2.637893 1 O s 39 -2.543978 2 C s
130 -2.365002 5 C s 14 -2.120146 1 O s
Vector 252 Occ=0.000000D+00 E= 3.184943D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.784706 2 C dyz 302 -1.711500 12 H s
312 1.703239 13 H s 42 -1.225329 2 C pz
51 -1.132806 2 C dyz 55 -0.858304 2 C dxz
46 0.827597 2 C pz 49 0.658493 2 C dxz
313 -0.515133 13 H s 314 -0.512299 13 H s
Vector 253 Occ=0.000000D+00 E= 3.205980D+00
MO Center= -3.9D-01, -2.3D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.579426 2 C s 10 6.075261 1 O s
39 -4.231766 2 C s 14 -4.082495 1 O s
217 -3.837761 8 C s 155 -3.065532 6 C s
130 -2.232728 5 C s 213 -2.089580 8 C s
275 2.064632 10 C s 74 2.045921 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230749D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.608732 4 O s 10 -3.178706 1 O s
213 -3.158084 8 C s 101 -2.697630 4 O s
116 -2.525321 4 O dzz 114 -2.394027 4 O dyy
111 -2.353467 4 O dxx 155 -2.354116 6 C s
72 2.314057 3 C s 69 2.074111 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273780D+00
MO Center= 1.4D+00, 4.6D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.250020 8 C s 271 2.223306 10 C s
126 -1.689898 5 C s 242 -1.471081 9 C s
184 -1.386481 7 C s 97 -1.294746 4 O s
213 1.179526 8 C s 275 -1.093484 10 C s
288 -0.991759 10 C dyy 362 0.942297 18 H s
Vector 256 Occ=0.000000D+00 E= 3.274469D+00
MO Center= 7.7D-01, 2.5D-01, -3.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.670357 8 C s 271 5.249912 10 C s
126 -3.901091 5 C s 242 -3.763117 9 C s
184 -3.634032 7 C s 97 -3.018818 4 O s
275 -2.719445 10 C s 213 2.704304 8 C s
288 -2.332605 10 C dyy 248 -2.192948 9 C py
Vector 257 Occ=0.000000D+00 E= 3.288974D+00
MO Center= 1.5D+00, 8.1D-02, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.809312 2 C s 184 -5.021521 7 C s
130 4.200149 5 C s 242 -3.760134 9 C s
217 3.634603 8 C s 126 3.531898 5 C s
10 -3.004195 1 O s 127 2.576458 5 C px
272 2.520491 10 C px 246 -2.445519 9 C s
Vector 258 Occ=0.000000D+00 E= 3.290300D+00
MO Center= 1.6D+00, 4.2D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.276163 2 C s 184 -1.077865 7 C s
130 0.905857 5 C s 229 -0.845225 8 C dxz
223 0.822147 8 C dxz 126 0.795680 5 C s
242 -0.747875 9 C s 217 0.732806 8 C s
10 -0.666300 1 O s 254 -0.663123 9 C dyz
Vector 259 Occ=0.000000D+00 E= 3.314034D+00
MO Center= 6.4D-01, 3.0D-01, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.903594 3 C dyz 138 0.865821 5 C dyz
225 -0.840701 8 C dyz 57 0.659824 2 C dyz
167 -0.640026 6 C dyz 173 0.608883 6 C dyz
289 0.573858 10 C dyz 144 -0.560876 5 C dyz
202 -0.520695 7 C dyz 260 -0.476421 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323576D+00
MO Center= 4.4D-01, 7.8D-02, 1.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.249715 1 O s 242 -5.159683 9 C s
126 3.583966 5 C s 39 -3.404190 2 C s
184 3.066980 7 C s 70 -2.970076 3 C py
246 2.975913 9 C s 14 -2.854971 1 O s
215 -2.297601 8 C py 69 -2.239923 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355212D+00
MO Center= 5.3D-01, 1.4D-01, -8.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.075010 3 C dxz 84 -0.799702 3 C dxz
194 -0.779812 7 C dxz 281 0.716830 10 C dxz
42 -0.642898 2 C pz 136 -0.644556 5 C dxz
252 -0.602595 9 C dxz 283 -0.600485 10 C dyz
287 -0.542366 10 C dxz 142 0.528684 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364320D+00
MO Center= 1.1D+00, 1.9D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.234509 1 O s 43 2.833605 2 C s
155 -2.173148 6 C s 131 2.144564 5 C px
14 -1.540205 1 O s 247 1.463767 9 C px
40 1.379591 2 C px 332 1.205980 15 H s
72 1.174597 3 C s 186 -1.178235 7 C py
Vector 263 Occ=0.000000D+00 E= 3.377590D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.489720 10 C s 155 -6.722359 6 C s
128 5.469822 5 C py 188 3.823864 7 C s
157 3.753629 6 C py 273 3.416689 10 C py
186 -3.077071 7 C py 246 -3.020470 9 C s
190 -2.808087 7 C py 243 2.685870 9 C px
Vector 264 Occ=0.000000D+00 E= 3.399073D+00
MO Center= -4.0D-01, -1.8D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.168915 10 C s 217 -1.709603 8 C s
130 -1.603390 5 C s 131 -1.352579 5 C px
127 -1.195899 5 C px 242 -1.116963 9 C s
273 1.010787 10 C py 57 -0.953885 2 C dyz
80 -0.946326 3 C dyz 188 0.915073 7 C s
Vector 265 Occ=0.000000D+00 E= 3.399632D+00
MO Center= 1.1D+00, 1.4D-01, -8.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.451149 10 C s 217 -5.044754 8 C s
130 -4.775540 5 C s 131 -4.276147 5 C px
127 -3.558964 5 C px 242 -3.421094 9 C s
39 -2.869957 2 C s 155 2.776488 6 C s
273 2.724890 10 C py 246 2.620011 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403151D+00
MO Center= 1.4D+00, 4.4D-01, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.794255 5 C s 217 3.749612 8 C s
43 -3.380833 2 C s 213 -3.388303 8 C s
127 3.322406 5 C px 273 -3.246817 10 C py
218 -3.077782 8 C px 130 3.046067 5 C s
342 2.677194 16 H s 322 -2.556007 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438133D+00
MO Center= 9.9D-02, 6.9D-02, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.722621 9 C s 213 -4.184234 8 C s
43 3.831650 2 C s 130 -3.503523 5 C s
10 3.368093 1 O s 244 2.694225 9 C py
362 -2.659953 18 H s 161 -2.204219 6 C py
312 -2.156064 13 H s 156 2.137788 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453709D+00
MO Center= -5.7D-02, -2.2D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.158124 3 C dyz 78 1.143136 3 C dxz
84 -1.136799 3 C dxz 42 -1.019822 2 C pz
129 1.021630 5 C pz 38 -0.832239 2 C pz
283 0.793308 10 C dyz 302 -0.771946 12 H s
80 0.752308 3 C dyz 312 0.714610 13 H s
Vector 269 Occ=0.000000D+00 E= 3.466426D+00
MO Center= -4.1D-01, -7.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.421654 8 C s 43 -7.084947 2 C s
39 -6.580809 2 C s 68 6.039481 3 C s
130 5.617123 5 C s 155 -3.978244 6 C s
276 -3.690107 10 C px 70 -3.556710 3 C py
188 -3.461557 7 C s 41 -3.029897 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493038D+00
MO Center= 9.2D-01, -4.4D-02, -4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.812614 7 C s 213 -7.283177 8 C s
271 -6.557036 10 C s 126 4.923672 5 C s
39 4.401217 2 C s 68 -4.332739 3 C s
352 4.047683 17 H s 257 3.959891 9 C dxy
322 -3.588033 14 H s 242 3.494822 9 C s
Vector 271 Occ=0.000000D+00 E= 3.499475D+00
MO Center= 1.0D+00, 7.9D-02, -5.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.260120 5 C s 246 -4.201937 9 C s
72 3.956799 3 C s 127 3.509544 5 C px
271 -3.434433 10 C s 188 -3.053939 7 C s
217 3.032565 8 C s 242 2.867414 9 C s
131 2.726743 5 C px 277 -2.615657 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533564D+00
MO Center= 9.0D-01, 2.0D-01, -4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.144065 2 C pz 57 -1.104406 2 C dyz
302 0.971131 12 H s 312 -0.969961 13 H s
260 0.818048 9 C dyz 171 0.793009 6 C dxz
165 -0.753533 6 C dxz 254 -0.742903 9 C dyz
158 0.656890 6 C pz 245 0.644359 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.538107D+00
MO Center= 1.3D+00, 2.5D-01, -8.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.881748 7 C dyz 281 0.795667 10 C dxz
57 0.789665 2 C dyz 196 -0.792827 7 C dyz
86 0.708283 3 C dyz 55 0.695710 2 C dxz
287 -0.679813 10 C dxz 194 0.636337 7 C dxz
252 0.610603 9 C dxz 229 -0.604450 8 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546053D+00
MO Center= 6.7D-01, 6.7D-02, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.548023 10 C s 126 -5.161134 5 C s
128 4.699658 5 C py 242 -4.441306 9 C s
10 3.949244 1 O s 184 -3.754795 7 C s
68 3.723660 3 C s 352 -3.443661 17 H s
213 3.213030 8 C s 267 -3.167670 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563080D+00
MO Center= 4.7D-01, -3.8D-01, -4.2D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.103706 2 C pz 312 -1.998626 13 H s
302 1.986301 12 H s 57 -1.573678 2 C dyz
42 1.402955 2 C pz 260 -0.925998 9 C dyz
254 0.822782 9 C dyz 34 -0.812051 2 C pz
310 0.759099 12 H pz 231 -0.731350 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575777D+00
MO Center= 3.6D-01, 1.1D-01, 7.2D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.610752 9 C s 126 5.255424 5 C s
213 -4.984787 8 C s 155 -4.931911 6 C s
43 -4.436862 2 C s 332 3.831525 15 H s
271 -3.680758 10 C s 131 -3.619181 5 C px
72 -3.115631 3 C s 180 -3.095570 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587110D+00
MO Center= 8.0D-01, 7.0D-02, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.422993 13 H s 144 1.409903 5 C dyz
302 1.368999 12 H s 38 1.217018 2 C pz
138 -1.168301 5 C dyz 258 0.977385 9 C dxz
57 -0.935378 2 C dyz 42 0.881377 2 C pz
252 -0.858482 9 C dxz 229 -0.646243 8 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606674D+00
MO Center= 7.5D-01, 3.9D-01, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.591099 6 C s 128 -7.818089 5 C py
97 -5.428083 4 O s 126 -4.366991 5 C s
170 4.294334 6 C dxy 184 -4.089320 7 C s
362 3.717723 18 H s 70 3.614188 3 C py
271 -3.142968 10 C s 157 -3.047330 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615199D+00
MO Center= 1.0D+00, 1.1D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.622026 8 C s 126 4.586757 5 C s
184 -4.584792 7 C s 271 -4.036949 10 C s
39 3.809221 2 C s 128 -2.931910 5 C py
70 2.769149 3 C py 83 2.631376 3 C dxy
40 2.263972 2 C px 285 -2.267849 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.617799D+00
MO Center= 4.3D-01, 2.1D-01, 1.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.636145 13 H s 302 1.523105 12 H s
57 -1.397654 2 C dyz 38 1.363820 2 C pz
84 -1.248892 3 C dxz 55 1.185237 2 C dxz
142 -1.113848 5 C dxz 42 1.048155 2 C pz
229 0.902976 8 C dxz 136 0.869618 5 C dxz
Vector 281 Occ=0.000000D+00 E= 3.629806D+00
MO Center= -7.2D-01, -5.1D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.884692 2 C dxz 42 2.250441 2 C pz
302 1.956571 12 H s 312 -1.926928 13 H s
38 1.609006 2 C pz 86 1.590678 3 C dyz
49 -1.154350 2 C dxz 71 -0.823110 3 C pz
129 0.748375 5 C pz 200 0.722752 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.671905D+00
MO Center= -7.7D-01, -7.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.442440 10 C s 155 3.539963 6 C s
332 -3.309692 15 H s 242 -3.117256 9 C s
342 3.120082 16 H s 201 2.795517 7 C dyy
227 -2.700487 8 C dxx 14 2.557833 1 O s
257 -2.526544 9 C dxy 127 -2.475676 5 C px
Vector 283 Occ=0.000000D+00 E= 3.703748D+00
MO Center= 1.1D+00, 3.0D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.616302 8 C s 217 -5.714098 8 C s
242 -5.500457 9 C s 39 -5.141764 2 C s
184 -3.873596 7 C s 155 3.598269 6 C s
271 3.594288 10 C s 130 -3.439325 5 C s
126 -3.030554 5 C s 244 -2.857659 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713543D+00
MO Center= 8.9D-01, 2.7D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.377568 5 C dxz 289 -1.714939 10 C dyz
202 -1.416019 7 C dyz 229 1.354648 8 C dxz
173 1.283101 6 C dyz 136 -1.244187 5 C dxz
171 -1.211183 6 C dxz 258 -1.125440 9 C dxz
274 -1.009722 10 C pz 158 -0.964152 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.723711D+00
MO Center= 5.0D-01, -8.1D-02, -5.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.941102 3 C s 217 4.821390 8 C s
155 -3.742300 6 C s 246 3.434668 9 C s
199 -2.943977 7 C dxy 127 2.916478 5 C px
72 -2.384679 3 C s 184 2.310362 7 C s
126 2.203659 5 C s 188 -2.210861 7 C s
Vector 286 Occ=0.000000D+00 E= 3.744863D+00
MO Center= -4.6D-01, -3.9D-01, 8.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.036636 2 C s 68 6.696017 3 C s
155 -6.509014 6 C s 184 5.861581 7 C s
213 -5.810688 8 C s 242 5.643638 9 C s
127 5.507431 5 C px 271 -4.717717 10 C s
69 3.503272 3 C px 159 -3.223389 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750866D+00
MO Center= 1.1D+00, 3.3D-01, -6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.950735 5 C dyz 287 -1.429261 10 C dxz
231 -1.235487 8 C dyz 200 1.225788 7 C dxz
171 1.125683 6 C dxz 138 -1.100154 5 C dyz
260 -1.023655 9 C dyz 173 0.942870 6 C dyz
86 -0.809019 3 C dyz 258 -0.800714 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.766049D+00
MO Center= 3.0D-01, 2.0D-02, 1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.520122 5 C s 184 10.466492 7 C s
155 -10.258590 6 C s 213 -10.144321 8 C s
242 10.000260 9 C s 271 -8.948122 10 C s
257 -7.919947 9 C dxy 43 -6.702346 2 C s
170 5.566611 6 C dxy 186 -5.138955 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779740D+00
MO Center= 6.9D-01, 8.1D-03, -2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.722538 6 C s 68 -5.957292 3 C s
188 -5.579626 7 C s 39 5.290374 2 C s
128 -5.308496 5 C py 219 4.985864 8 C py
246 4.951339 9 C s 184 -4.887575 7 C s
43 4.423622 2 C s 242 -4.405550 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818306D+00
MO Center= -2.7D+00, -1.1D+00, 3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.046415 11 H pz 57 1.002160 2 C dyz
42 -0.718757 2 C pz 46 -0.696598 2 C pz
300 -0.620992 11 H pz 312 0.500680 13 H s
302 -0.469232 12 H s 75 0.412959 3 C pz
314 0.373798 13 H s 304 -0.371073 12 H s
Vector 291 Occ=0.000000D+00 E= 3.844175D+00
MO Center= -8.2D-02, 6.2D-02, 5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.232127 8 C s 68 -5.783679 3 C s
184 -4.481902 7 C s 242 -3.846687 9 C s
159 -3.705062 6 C s 72 -3.659803 3 C s
275 -3.549601 10 C s 213 3.477437 8 C s
155 3.154061 6 C s 276 -2.858661 10 C px
Vector 292 Occ=0.000000D+00 E= 3.866029D+00
MO Center= 2.8D-01, 1.1D-02, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.226757 10 C s 126 -15.530280 5 C s
213 13.820099 8 C s 242 -13.769073 9 C s
184 -13.437390 7 C s 155 12.811431 6 C s
127 -9.479728 5 C px 273 7.762665 10 C py
257 6.857360 9 C dxy 214 -6.124921 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901754D+00
MO Center= -7.2D-01, -1.4D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.729309 2 C dyz 367 -0.602390 18 H pz
297 0.564811 11 H pz 42 0.543400 2 C pz
38 -0.536971 2 C pz 370 0.474975 18 H pz
46 0.447379 2 C pz 283 -0.439176 10 C dyz
305 0.422709 12 H px 320 -0.382518 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.937551D+00
MO Center= 2.4D+00, 7.8D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.720047 16 H pz 350 -0.579704 16 H pz
337 0.564401 15 H pz 223 -0.544783 8 C dxz
357 0.494163 17 H pz 229 0.468466 8 C dxz
57 0.452915 2 C dyz 84 0.426536 3 C dxz
340 -0.425804 15 H pz 360 -0.391746 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.949959D+00
MO Center= -4.0D-01, -1.1D+00, 8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.733059 2 C dyz 306 -0.596083 12 H py
316 0.595710 13 H py 84 0.563828 3 C dxz
51 -0.485867 2 C dyz 38 -0.430194 2 C pz
144 0.432176 5 C dyz 287 -0.431813 10 C dxz
309 0.426719 12 H py 319 -0.414198 13 H py
Vector 296 Occ=0.000000D+00 E= 3.967968D+00
MO Center= 9.9D-01, 4.3D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.395287 5 C dxy 128 3.104876 5 C py
286 -3.072203 10 C dxy 272 -3.002768 10 C px
157 2.845294 6 C py 201 2.730111 7 C dyy
246 2.594394 9 C s 243 -2.546548 9 C px
242 2.431593 9 C s 172 -2.276703 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977578D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.666664 15 H pz 340 -0.594664 15 H pz
196 -0.585558 7 C dyz 357 -0.586267 17 H pz
202 0.564946 7 C dyz 360 0.517867 17 H pz
144 0.427285 5 C dyz 258 -0.415424 9 C dxz
254 -0.389056 9 C dyz 84 0.382024 3 C dxz
Vector 298 Occ=0.000000D+00 E= 3.983681D+00
MO Center= 1.1D-01, -2.7D-01, 3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.207749 10 C s 126 -8.287629 5 C s
39 -4.686002 2 C s 362 4.657285 18 H s
267 -4.448672 10 C s 288 -4.353399 10 C dyy
188 -4.324526 7 C s 130 4.159075 5 C s
83 -4.089613 3 C dxy 242 -3.783774 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991361D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.688122 14 H pz 330 -0.651716 14 H pz
357 0.627304 17 H pz 347 -0.608834 16 H pz
229 -0.603914 8 C dxz 360 -0.601491 17 H pz
350 0.574447 16 H pz 173 0.565715 6 C dyz
171 -0.560773 6 C dxz 223 0.534725 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016717D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.709060 14 H pz 330 -0.661985 14 H pz
337 -0.645679 15 H pz 202 -0.635025 7 C dyz
340 0.636492 15 H pz 187 -0.541641 7 C pz
158 0.528052 6 C pz 347 0.516082 16 H pz
350 -0.509590 16 H pz 216 0.499747 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.042988D+00
MO Center= -1.2D+00, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.781968 6 C s 126 -6.656237 5 C s
130 4.861542 5 C s 184 -4.774389 7 C s
68 4.746486 3 C s 246 -4.705849 9 C s
72 3.887256 3 C s 161 2.749536 6 C py
131 2.606351 5 C px 332 -2.546789 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073155D+00
MO Center= 1.1D+00, 4.2D-01, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.453425 2 C s 213 -3.593381 8 C s
170 3.438790 6 C dxy 342 -3.430414 16 H s
209 3.148884 8 C s 227 2.799210 8 C dxx
322 2.738455 14 H s 74 2.523392 3 C py
199 2.338180 7 C dxy 73 2.280288 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074630D+00
MO Center= -1.8D-01, -1.8D+00, 5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.898548 10 C dyz 367 -0.849860 18 H pz
370 0.849671 18 H pz 43 -0.707629 2 C s
283 -0.615558 10 C dyz 213 0.596363 8 C s
305 -0.555554 12 H px 170 -0.519355 6 C dxy
315 0.518618 13 H px 342 0.514215 16 H s
Vector 304 Occ=0.000000D+00 E= 4.084964D+00
MO Center= 1.5D+00, 4.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.796020 9 C dxy 184 3.605571 7 C s
352 -3.453234 17 H s 332 3.027198 15 H s
201 -2.949202 7 C dyy 141 2.605451 5 C dxy
180 -2.595727 7 C s 155 2.404219 6 C s
238 2.363808 9 C s 271 -2.373842 10 C s
Vector 305 Occ=0.000000D+00 E= 4.113508D+00
MO Center= 6.9D-01, -1.5D-02, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.941173 5 C s 213 -11.552187 8 C s
155 -11.162475 6 C s 184 10.161016 7 C s
242 9.826895 9 C s 271 -7.300856 10 C s
227 5.506328 8 C dxx 342 -5.259922 16 H s
209 4.647642 8 C s 201 -4.037073 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133069D+00
MO Center= 1.1D+00, 3.0D-01, -6.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.348870 6 C s 271 -6.359919 10 C s
184 -5.268600 7 C s 362 -4.072119 18 H s
288 3.653722 10 C dyy 322 3.522794 14 H s
242 3.305343 9 C s 128 -2.937591 5 C py
267 2.511307 10 C s 170 2.390571 6 C dxy
Vector 307 Occ=0.000000D+00 E= 4.139962D+00
MO Center= 7.5D-01, 8.7D-02, -2.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.644313 5 C dxx 126 -4.506596 5 C s
122 4.151929 5 C s 155 4.148508 6 C s
130 3.707560 5 C s 72 3.684693 3 C s
322 3.294269 14 H s 151 -3.167175 6 C s
172 -3.120548 6 C dyy 64 -3.096568 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156887D+00
MO Center= 7.8D-01, 6.7D-01, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.324441 9 C s 213 6.857192 8 C s
184 -5.645202 7 C s 271 5.446021 10 C s
126 -3.894032 5 C s 238 3.666704 9 C s
246 -2.974436 9 C s 43 2.946316 2 C s
352 -2.941138 17 H s 243 2.697392 9 C px
Vector 309 Occ=0.000000D+00 E= 4.205612D+00
MO Center= 1.3D+00, 6.3D-01, -8.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.643897 7 C s 242 9.017638 9 C s
271 -8.409765 10 C s 155 -6.925191 6 C s
213 -6.959443 8 C s 217 6.886588 8 C s
130 5.711310 5 C s 180 -4.511849 7 C s
131 3.793245 5 C px 267 3.696404 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216703D+00
MO Center= -2.4D+00, -8.1D-01, 2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.000954 6 C s 271 1.949911 10 C s
217 -1.893396 8 C s 69 -1.817312 3 C px
68 1.777675 3 C s 140 1.686921 5 C dxx
275 1.552578 10 C s 41 -1.504737 2 C py
188 -1.500844 7 C s 288 -1.496790 10 C dyy
Vector 311 Occ=0.000000D+00 E= 4.233038D+00
MO Center= 1.4D+00, 2.0D-01, -9.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.253497 8 C s 126 -4.170771 5 C s
217 -4.109420 8 C s 72 3.010088 3 C s
272 -2.667190 10 C px 97 2.511909 4 O s
185 -2.417280 7 C px 184 -2.194144 7 C s
130 2.115400 5 C s 198 2.063576 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.237621D+00
MO Center= -1.1D-02, -7.8D-02, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.681382 9 C s 213 -3.011474 8 C s
217 2.844257 8 C s 215 2.574686 8 C py
244 2.555649 9 C py 246 -2.410518 9 C s
257 -2.170083 9 C dxy 43 2.071065 2 C s
159 -1.977485 6 C s 275 -1.863574 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261472D+00
MO Center= -1.4D-01, -1.7D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.798334 9 C s 39 3.750342 2 C s
215 3.754885 8 C py 244 3.020438 9 C py
185 -2.763454 7 C px 155 -2.680513 6 C s
246 -2.221950 9 C s 217 1.881987 8 C s
273 -1.889775 10 C py 40 1.798366 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291546D+00
MO Center= -4.5D-01, -1.1D+00, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.577211 8 C s 40 5.291942 2 C px
126 4.142190 5 C s 69 -4.024488 3 C px
10 3.775478 1 O s 242 3.597015 9 C s
215 2.823543 8 C py 185 -2.661379 7 C px
97 -2.587377 4 O s 246 -2.559664 9 C s
Vector 315 Occ=0.000000D+00 E= 4.358615D+00
MO Center= 9.9D-01, 4.2D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.240486 5 C s 209 4.129223 8 C s
242 3.955112 9 C s 39 3.906170 2 C s
238 -3.897966 9 C s 342 -3.729026 16 H s
230 3.613631 8 C dyy 130 -3.547696 5 C s
180 -3.459649 7 C s 213 -3.422929 8 C s
Vector 316 Occ=0.000000D+00 E= 4.398639D+00
MO Center= 1.9D-02, -8.6D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.759086 5 C py 43 7.151532 2 C s
272 -7.043370 10 C px 243 -4.893656 9 C px
185 4.823478 7 C px 215 -4.666467 8 C py
156 4.029204 6 C px 157 3.720897 6 C py
242 3.737191 9 C s 188 -3.513853 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413442D+00
MO Center= 4.5D-01, -3.6D-01, 8.6D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.845163 5 C py 272 -4.789915 10 C px
157 4.332354 6 C py 185 4.153851 7 C px
215 -3.883409 8 C py 156 3.833423 6 C px
141 3.519188 5 C dxy 243 -3.335317 9 C px
246 2.650419 9 C s 83 2.585614 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475080D+00
MO Center= 1.5D+00, 2.9D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.141915 17 H s 362 -6.708738 18 H s
170 6.631169 6 C dxy 257 5.788391 9 C dxy
288 5.623918 10 C dyy 322 5.162208 14 H s
184 4.628966 7 C s 155 -4.570875 6 C s
332 -4.486989 15 H s 188 -3.680526 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521451D+00
MO Center= 5.7D-01, 3.5D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.643471 5 C s 213 -5.281564 8 C s
180 -5.150964 7 C s 122 -4.806320 5 C s
230 4.680326 8 C dyy 151 4.580331 6 C s
209 4.575495 8 C s 238 -4.517600 9 C s
322 -4.509975 14 H s 143 -4.460519 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593290D+00
MO Center= 6.0D-01, -3.9D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.624147 10 C s 126 -7.129704 5 C s
155 6.946742 6 C s 143 5.733150 5 C dyy
342 5.748867 16 H s 242 -5.465805 9 C s
170 -5.415822 6 C dxy 68 -5.317749 3 C s
227 -4.823899 8 C dxx 130 4.604674 5 C s
Vector 321 Occ=0.000000D+00 E= 4.691201D+00
MO Center= 1.4D+00, 8.9D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.804501 7 C s 362 2.722409 18 H s
246 -2.101137 9 C s 271 -1.949814 10 C s
288 -1.903161 10 C dyy 332 -1.654334 15 H s
277 1.578042 10 C py 333 -1.489416 15 H s
131 1.458174 5 C px 188 1.423921 7 C s
Vector 322 Occ=0.000000D+00 E= 4.700394D+00
MO Center= 2.0D+00, 3.6D-03, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.310563 5 C s 131 3.412531 5 C px
242 2.549216 9 C s 217 2.458135 8 C s
213 2.332555 8 C s 72 2.311959 3 C s
246 -2.212550 9 C s 170 2.184356 6 C dxy
322 2.149006 14 H s 188 -2.110993 7 C s
Vector 323 Occ=0.000000D+00 E= 4.780441D+00
MO Center= -1.2D-01, -6.1D-01, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.116002 2 C s 131 3.679891 5 C px
155 3.470665 6 C s 159 -3.023362 6 C s
74 2.934112 3 C py 73 2.654808 3 C px
271 2.667429 10 C s 246 -2.577187 9 C s
217 2.507398 8 C s 170 -2.421448 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959266D+00
MO Center= 1.9D-01, -6.7D-02, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.048185 5 C s 43 -3.797528 2 C s
188 -3.506276 7 C s 217 3.369441 8 C s
72 2.873124 3 C s 131 2.543998 5 C px
123 -2.321737 5 C px 126 2.125953 5 C s
73 -1.878073 3 C px 122 -1.842627 5 C s
Vector 325 Occ=0.000000D+00 E= 5.015239D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.277129 2 C pz 51 -1.110596 2 C dyz
49 0.840332 2 C dxz 307 0.696772 12 H pz
302 0.682382 12 H s 312 -0.681281 13 H s
303 -0.626985 12 H s 313 0.624052 13 H s
317 0.627123 13 H pz 96 0.487053 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042793D+00
MO Center= -2.4D+00, -1.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.267401 4 O pz 92 -1.016809 4 O pz
9 0.912476 1 O pz 100 -0.859007 4 O pz
5 -0.738380 1 O pz 13 -0.649817 1 O pz
133 0.639322 5 C pz 75 -0.535349 3 C pz
104 0.498660 4 O pz 304 -0.470562 12 H s
Vector 327 Occ=0.000000D+00 E= 5.090636D+00
MO Center= 1.9D+00, 8.3D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.922917 5 C py 286 -1.845574 10 C dxy
141 1.712748 5 C dxy 182 1.557472 7 C py
211 1.533776 8 C py 180 -1.473096 7 C s
124 1.460459 5 C py 228 -1.457607 8 C dxy
155 -1.391813 6 C s 153 1.329152 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105056D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.075460 9 C py 259 -1.909184 9 C dyy
352 1.853127 17 H s 217 -1.772180 8 C s
209 1.715536 8 C s 246 1.708566 9 C s
257 1.713212 9 C dxy 275 1.704113 10 C s
43 -1.675572 2 C s 362 -1.664747 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113636D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.666938 2 C pz 9 -1.257907 1 O pz
75 -1.010869 3 C pz 304 1.010857 12 H s
314 -1.007019 13 H s 5 0.984465 1 O pz
13 0.975813 1 O pz 96 0.834052 4 O pz
302 -0.665330 12 H s 312 0.663472 13 H s
Vector 330 Occ=0.000000D+00 E= 5.144806D+00
MO Center= 1.2D+00, 1.4D-02, -7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.599336 2 C s 130 -2.921052 5 C s
74 2.689963 3 C py 332 2.589492 15 H s
201 -2.512698 7 C dyy 188 2.052275 7 C s
277 1.891203 10 C py 73 1.850136 3 C px
151 1.841793 6 C s 172 1.777614 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239514D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.072680 8 C dxx 257 4.760519 9 C dxy
201 -4.563101 7 C dyy 342 -4.216374 16 H s
170 -3.790556 6 C dxy 352 3.791580 17 H s
332 3.615316 15 H s 68 -3.500074 3 C s
288 3.384075 10 C dyy 180 -3.056904 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292195D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.667424 7 C px 199 -2.464196 7 C dxy
228 2.475496 8 C dxy 211 -2.401787 8 C py
124 2.389807 5 C py 141 2.236183 5 C dxy
152 2.208023 6 C px 268 -2.134057 10 C px
188 -2.042960 7 C s 246 2.026353 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399945D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.468619 5 C dxy 43 4.152904 2 C s
130 -3.362538 5 C s 74 2.552843 3 C py
69 -2.467381 3 C px 127 -2.162769 5 C px
288 2.168744 10 C dyy 267 2.122046 10 C s
83 2.108971 3 C dxy 73 2.036735 3 C px
Vector 334 Occ=0.000000D+00 E= 5.803901D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.430495 2 C s 70 2.961208 3 C py
43 2.665082 2 C s 127 2.147515 5 C px
82 2.090271 3 C dxx 271 -1.818835 10 C s
74 1.703237 3 C py 69 1.652387 3 C px
68 -1.443675 3 C s 36 1.310683 2 C px
Vector 335 Occ=0.000000D+00 E= 5.985116D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.990344 8 C s 292 1.807279 11 H s
72 -1.621358 3 C s 8 -1.558214 1 O py
7 1.177038 1 O px 126 -1.158052 5 C s
127 1.123749 5 C px 39 1.116229 2 C s
160 -1.088927 6 C px 130 -1.066373 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277756D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.711735 3 C dxy 65 2.371684 3 C px
143 2.383525 5 C dyy 155 2.078542 6 C s
66 -1.726473 3 C py 95 -1.716937 4 O py
170 -1.658022 6 C dxy 94 1.647367 4 O px
217 1.639152 8 C s 257 1.590733 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806389D+00
MO Center= -2.1D+00, 7.2D-01, 2.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.385841 4 O dxz 109 1.356248 4 O dyz
113 -0.741109 4 O dxz 115 -0.725893 4 O dyz
84 0.451674 3 C dxz 86 0.451554 3 C dyz
57 0.435001 2 C dyz 142 0.349543 5 C dxz
22 0.144910 1 O dyz 289 -0.143088 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938586D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.937760 1 O dyz 28 -1.194065 1 O dyz
57 0.569465 2 C dyz 55 -0.407051 2 C dxz
20 0.352400 1 O dxz 302 -0.318183 12 H s
312 0.318255 13 H s 13 -0.271595 1 O pz
300 0.258439 11 H pz 109 -0.230330 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.942099D+00
MO Center= -2.2D+00, 5.2D-01, 2.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.652092 3 C dxy 39 1.605096 2 C s
217 -1.185002 8 C s 106 1.059288 4 O dxy
110 -0.891764 4 O dzz 141 0.823828 5 C dxy
112 -0.754024 4 O dxy 127 0.736215 5 C px
69 0.720639 3 C px 35 -0.711979 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989401D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.290288 1 O dxz 109 -1.045712 4 O dyz
107 1.003430 4 O dxz 26 -0.841060 1 O dxz
115 0.736037 4 O dyz 113 -0.701207 4 O dxz
42 0.492854 2 C pz 57 -0.459902 2 C dyz
84 -0.390189 3 C dxz 86 0.386991 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093037D+00
MO Center= -2.6D+00, -5.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.451521 1 O dxz 26 -1.079370 1 O dxz
109 0.978850 4 O dyz 107 -0.943811 4 O dxz
55 -0.848173 2 C dxz 115 -0.759663 4 O dyz
113 0.732047 4 O dxz 84 0.615931 3 C dxz
86 -0.609449 3 C dyz 100 0.434539 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.204699D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.763671 1 O s 43 -2.595525 2 C s
130 1.748559 5 C s 19 -1.394227 1 O dxy
217 1.320187 8 C s 12 1.294398 1 O py
74 -1.256235 3 C py 292 -1.211498 11 H s
40 1.168523 2 C px 25 1.120330 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287253D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.179202 1 O s 97 2.809418 4 O s
39 -2.423308 2 C s 130 2.375574 5 C s
70 -2.361001 3 C py 271 2.216179 10 C s
188 -1.959865 7 C s 128 1.949486 5 C py
68 1.818701 3 C s 72 1.614389 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329281D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.956389 4 O s 271 2.908427 10 C s
10 -2.635454 1 O s 85 -2.616115 3 C dyy
70 -2.144261 3 C py 98 2.108173 4 O px
35 1.919586 2 C s 39 -1.868450 2 C s
128 1.871001 5 C py 126 -1.694169 5 C s
Vector 345 Occ=0.000000D+00 E= 7.360124D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.188207 4 O s 82 -2.708092 3 C dxx
141 2.337494 5 C dxy 126 -2.224596 5 C s
43 -2.116893 2 C s 99 -2.108900 4 O py
74 -1.593582 3 C py 130 1.587369 5 C s
170 1.572503 6 C dxy 83 1.506557 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498278D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.340541 2 C s 246 -2.582418 9 C s
74 2.517426 3 C py 72 2.462711 3 C s
217 -2.421597 8 C s 73 2.258500 3 C px
97 -2.187537 4 O s 276 2.124271 10 C px
292 1.830387 11 H s 131 1.689594 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557559D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.385572 8 C s 180 3.058156 7 C s
238 3.058659 9 C s 151 2.983286 6 C s
267 2.890021 10 C s 122 2.336446 5 C s
213 2.289094 8 C s 126 2.032409 5 C s
130 -2.017199 5 C s 242 1.858162 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689452D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.639301 6 C s 238 -3.652183 9 C s
180 3.411935 7 C s 267 -3.337780 10 C s
242 -2.775150 9 C s 184 2.652594 7 C s
155 2.459531 6 C s 271 -2.354468 10 C s
168 -1.662970 6 C dzz 166 -1.652488 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701580D+00
MO Center= 1.3D+00, 4.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.525837 5 C s 209 -3.686089 8 C s
126 3.314695 5 C s 213 -3.090176 8 C s
267 2.537513 10 C s 217 -2.151050 8 C s
139 -2.054198 5 C dzz 134 -2.022650 5 C dxx
137 -2.010513 5 C dyy 151 1.971212 6 C s
Vector 350 Occ=0.000000D+00 E= 8.828258D+00
MO Center= -1.6D+00, -1.5D+00, 1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.066968 2 C s 35 5.475433 2 C s
43 4.427417 2 C s 217 4.093943 8 C s
47 -3.135566 2 C dxx 52 -3.147845 2 C dzz
50 -3.123288 2 C dyy 53 -3.087862 2 C dxx
58 -3.069474 2 C dzz 56 -2.958182 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.845587D+00
MO Center= -1.0D+00, -8.0D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.262497 3 C s 64 5.964466 3 C s
79 -2.951715 3 C dyy 76 -2.929799 3 C dxx
81 -2.932164 3 C dzz 85 -2.532283 3 C dyy
87 -2.437000 3 C dzz 82 -2.412372 3 C dxx
72 -2.003216 3 C s 246 1.700408 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939707D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.357812 9 C s 155 5.602417 6 C s
246 -5.298968 9 C s 271 -3.898425 10 C s
184 -3.217541 7 C s 238 3.192745 9 C s
217 3.122726 8 C s 151 2.999285 6 C s
275 -2.896220 10 C s 213 -2.844028 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946008D+00
MO Center= 1.4D+00, 5.4D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.784132 8 C s 130 6.999406 5 C s
188 -6.250338 7 C s 213 -5.561618 8 C s
126 -5.380526 5 C s 184 5.257251 7 C s
159 -4.389074 6 C s 271 4.325850 10 C s
68 4.097046 3 C s 275 -3.687211 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054604D+00
MO Center= 1.3D+00, 5.0D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.197574 5 C s 155 -6.897932 6 C s
271 -6.500765 10 C s 184 6.272481 7 C s
242 6.037486 9 C s 213 -5.644569 8 C s
217 2.504219 8 C s 68 -2.479325 3 C s
151 -2.407798 6 C s 267 -2.309616 10 C s
Vector 355 Occ=0.000000D+00 E= 1.779468D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.005871 1 O s 10 6.001128 1 O s
43 3.873203 2 C s 97 -3.207491 4 O s
14 -3.185503 1 O s 18 -3.032129 1 O dxx
93 -3.044635 4 O s 21 -3.022805 1 O dyy
23 -3.033763 1 O dzz 130 -2.702748 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784056D+01
MO Center= -2.3D+00, 3.4D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.073434 4 O s 93 6.857105 4 O s
43 3.817344 2 C s 6 3.196517 1 O s
105 -3.037974 4 O dxx 108 -3.035975 4 O dyy
110 -3.028482 4 O dzz 116 -2.639733 4 O dzz
111 -2.581270 4 O dxx 114 -2.577301 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455818D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.853868 9 C s 180 2.789808 7 C s
209 2.758884 8 C s 184 2.739451 7 C s
238 2.748185 9 C s 151 2.669653 6 C s
39 2.529585 2 C s 267 2.361753 10 C s
72 -2.280368 3 C s 155 2.228217 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561310D+01
MO Center= 1.2D-01, -2.9D-01, 3.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.730387 8 C s 39 6.411875 2 C s
213 -5.360028 8 C s 68 4.934705 3 C s
159 -4.315333 6 C s 43 4.207137 2 C s
35 3.526811 2 C s 209 -3.431218 8 C s
131 3.325578 5 C px 64 3.070829 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573374D+01
MO Center= -7.7D-02, -2.6D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.050267 2 C s 68 -4.424849 3 C s
155 -4.184160 6 C s 267 2.883870 10 C s
31 -2.697519 2 C s 43 2.708481 2 C s
35 2.685335 2 C s 151 -2.518873 6 C s
53 -2.143723 2 C dxx 58 -2.096334 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581407D+01
MO Center= 2.1D+00, 4.5D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.999587 9 C s 184 -5.901989 7 C s
246 -4.201522 9 C s 238 3.919269 9 C s
155 3.669666 6 C s 180 -3.403623 7 C s
234 -3.332811 9 C s 176 2.828835 7 C s
256 -2.722857 9 C dxx 248 -2.562200 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593735D+01
MO Center= 7.3D-01, -1.2D-01, -2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.528560 8 C s 188 6.121039 7 C s
43 5.954094 2 C s 271 -5.900800 10 C s
130 -5.816566 5 C s 39 5.207729 2 C s
184 -4.346904 7 C s 213 3.956677 8 C s
267 -3.292249 10 C s 74 2.955461 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601919D+01
MO Center= 2.3D-01, 4.7D-01, 2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.538830 8 C s 130 6.467540 5 C s
246 -4.742534 9 C s 213 -4.688467 8 C s
126 -4.404005 5 C s 159 -4.045737 6 C s
275 -4.040972 10 C s 64 -3.831973 3 C s
72 3.662511 3 C s 242 3.627417 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621579D+01
MO Center= 4.1D-01, 2.1D-01, 5.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.928952 5 C s 217 -5.113367 8 C s
68 -4.357275 3 C s 122 4.096897 5 C s
118 -3.045080 5 C s 143 -2.732093 5 C dyy
267 2.716307 10 C s 130 -2.637893 5 C s
151 2.635017 6 C s 85 2.109229 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664173D+01
MO Center= 1.1D+00, 3.7D-01, -6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.266611 5 C s 155 -5.100145 6 C s
271 -4.702217 10 C s 68 -4.034845 3 C s
184 3.837529 7 C s 242 3.745332 9 C s
267 -3.627725 10 C s 180 3.461990 7 C s
151 -3.225000 6 C s 238 3.231697 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747379D+01
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138525 1 O s 6 4.959474 1 O s
43 4.471164 2 C s 2 -4.080180 1 O s
14 -3.593157 1 O s 130 -3.106919 5 C s
97 -2.851644 4 O s 1 2.540635 1 O s
24 -2.389251 1 O dxx 27 -2.354626 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760518D+01
MO Center= -2.3D+00, 4.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.404374 4 O s 93 4.801353 4 O s
89 -4.091946 4 O s 43 4.067670 2 C s
88 2.542953 4 O s 116 -2.495759 4 O dzz
111 -2.456541 4 O dxx 114 -2.441809 4 O dyy
105 -2.235609 4 O dxx 108 -2.236865 4 O dyy
center of mass
--------------
x = -0.08139362 y = 0.00004099 z = 0.09174845
moments of inertia (a.u.)
------------------
747.485593765673 -583.053818516622 199.173599204408
-583.053818516622 2051.635530599171 55.296002372190
199.173599204408 55.296002372190 2748.638215513339
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.640659 1.754380 1.754380 -1.868101
1 0 1 0 0.036574 0.846930 0.846930 -1.657286
1 0 0 1 -0.165194 -3.176329 -3.176329 6.187464
2 2 0 0 -46.726853 -571.754802 -571.754802 1096.782752
2 1 1 0 -1.858883 -157.999319 -157.999319 314.139756
2 1 0 1 0.263130 53.982214 53.982214 -107.701297
2 0 2 0 -42.197125 -227.569195 -227.569195 412.941264
2 0 1 1 0.169456 15.039273 15.039273 -29.909091
2 0 0 2 -45.403492 -31.047080 -31.047080 16.690667
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.908220 -3.151531 0.652411 0.000020 0.000161 -0.000016
2 C -3.276428 -2.996733 0.392972 -0.000101 0.000144 -0.000030
3 C -2.398861 -0.255393 0.326810 -0.000137 -0.000008 0.000185
4 O -3.994100 1.396545 0.497534 0.000091 -0.000062 -0.000049
5 C 0.334521 0.340307 0.054767 -0.000027 0.000009 -0.000109
6 C 1.078279 2.876592 -0.016291 -0.000016 0.000041 0.000031
7 C 3.608148 3.507645 -0.269518 0.000089 -0.000028 -0.000016
8 C 5.426387 1.612684 -0.454576 -0.000054 0.000015 -0.000007
9 C 4.706360 -0.914632 -0.385715 0.000054 0.000067 -0.000037
10 C 2.172291 -1.550481 -0.131395 0.000001 -0.000059 0.000101
11 H -6.507207 -1.420185 0.723472 0.000004 -0.000126 -0.000016
12 H -2.670570 -3.939630 -1.348836 0.000030 -0.000060 0.000002
13 H -2.342265 -3.965643 1.967332 0.000049 -0.000052 -0.000013
14 H -0.358805 4.319310 0.129147 -0.000011 0.000019 -0.000012
15 H 4.168531 5.471827 -0.323533 -0.000019 0.000027 -0.000005
16 H 7.400129 2.105654 -0.651602 0.000046 0.000008 0.000019
17 H 6.115415 -2.387061 -0.529847 0.000005 -0.000054 -0.000026
18 H 1.641040 -3.521604 -0.080553 -0.000026 -0.000043 -0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 62.12 |
----------------------------------------
| WALL | 0.04 | 62.67 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -460.26454460 -1.6D-06 0.00013 0.00003 0.00153 0.00558 6323.5
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 1.40183 -0.00003
2 Stretch 1 11 0.97020 -0.00013
3 Stretch 2 3 1.52358 -0.00005
4 Stretch 2 12 1.09605 0.00004
5 Stretch 2 13 1.09606 0.00004
6 Stretch 3 4 1.21858 -0.00011
7 Stretch 3 5 1.48738 0.00004
8 Stretch 5 6 1.39917 0.00006
9 Stretch 5 10 1.39878 0.00005
10 Stretch 6 7 1.38626 0.00006
11 Stretch 6 14 1.08032 0.00002
12 Stretch 7 8 1.39317 0.00000
13 Stretch 7 15 1.08125 0.00002
14 Stretch 8 9 1.39109 0.00004
15 Stretch 8 16 1.08158 0.00004
16 Stretch 9 10 1.38908 0.00008
17 Stretch 9 17 1.08116 0.00004
18 Stretch 10 18 1.08063 0.00005
19 Bend 1 2 3 111.14329 -0.00000
20 Bend 1 2 12 110.26483 -0.00001
21 Bend 1 2 13 110.26093 0.00002
22 Bend 2 1 11 105.85414 0.00004
23 Bend 2 3 4 118.04580 0.00001
24 Bend 2 3 5 120.02853 0.00001
25 Bend 3 2 12 108.96335 0.00002
26 Bend 3 2 13 108.98973 0.00000
27 Bend 3 5 6 118.64981 0.00000
28 Bend 3 5 10 122.09555 0.00001
29 Bend 4 3 5 121.92553 -0.00002
30 Bend 5 6 7 120.35303 0.00000
31 Bend 5 6 14 118.55230 0.00000
32 Bend 5 10 9 120.31329 -0.00002
33 Bend 5 10 18 120.51910 0.00000
34 Bend 6 5 10 119.25464 -0.00001
35 Bend 6 7 8 120.02459 0.00001
36 Bend 6 7 15 119.93259 -0.00002
37 Bend 7 6 14 121.09467 -0.00000
38 Bend 7 8 9 120.06540 0.00001
39 Bend 7 8 16 120.00687 -0.00001
40 Bend 8 7 15 120.04281 0.00001
41 Bend 8 9 10 119.98904 0.00001
42 Bend 8 9 17 120.14026 0.00001
43 Bend 9 8 16 119.92773 -0.00000
44 Bend 9 10 18 119.16761 0.00002
45 Bend 10 9 17 119.87070 -0.00002
46 Bend 12 2 13 107.11731 -0.00003
47 Torsion 1 2 3 4 0.00734 -0.00000
48 Torsion 1 2 3 5 -179.86225 0.00003
49 Torsion 2 3 5 6 179.58846 -0.00002
50 Torsion 2 3 5 10 -0.40151 -0.00002
51 Torsion 3 2 1 11 0.04362 0.00000
52 Torsion 3 5 6 7 -179.96119 0.00001
53 Torsion 3 5 6 14 0.00690 -0.00000
54 Torsion 3 5 10 9 179.94383 -0.00001
55 Torsion 3 5 10 18 -0.01963 0.00000
56 Torsion 4 3 2 12 121.71316 -0.00000
57 Torsion 4 3 2 13 -121.71121 -0.00002
58 Torsion 4 3 5 6 -0.27593 0.00001
59 Torsion 4 3 5 10 179.73411 0.00001
60 Torsion 5 3 2 12 -58.15642 0.00003
61 Torsion 5 3 2 13 58.41921 0.00001
62 Torsion 5 6 7 8 -0.00811 0.00000
63 Torsion 5 6 7 15 179.98217 -0.00000
64 Torsion 5 10 9 8 0.04211 0.00001
65 Torsion 5 10 9 17 -179.95556 0.00001
66 Torsion 6 5 10 9 -0.04608 -0.00001
67 Torsion 6 5 10 18 179.99047 0.00000
68 Torsion 6 7 8 9 0.00376 -0.00000
69 Torsion 6 7 8 16 -179.98279 0.00000
70 Torsion 7 6 5 10 0.02907 0.00001
71 Torsion 7 8 9 10 -0.02074 -0.00001
72 Torsion 7 8 9 17 179.97693 -0.00001
73 Torsion 8 7 6 14 -179.97537 0.00001
74 Torsion 8 9 10 18 -179.99394 -0.00000
75 Torsion 9 8 7 15 -179.98651 0.00000
76 Torsion 10 5 6 14 179.99716 -0.00000
77 Torsion 10 9 8 16 179.96582 -0.00001
78 Torsion 11 1 2 12 -120.90011 -0.00001
79 Torsion 11 1 2 13 121.01798 0.00002
80 Torsion 14 6 7 15 0.01490 0.00000
81 Torsion 15 7 8 16 0.02695 0.00000
82 Torsion 16 8 9 17 -0.03652 -0.00001
83 Torsion 17 9 10 18 0.00839 -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
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57444E-07
Largest S eigenvalue : 5.71995E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.57D-07 1.98D-06 2.80D-06 5.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 6327.7
Time prior to 1st pass: 6327.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2645436002 -9.45D+02 3.49D-05 7.18D-06 6361.7
d= 0,ls=0.0,diis 2 -460.2645449221 -1.32D-06 2.03D-06 1.55D-07 6395.1
d= 0,ls=0.0,diis 3 -460.2645449176 4.48D-09 8.50D-07 2.93D-07 6428.7
Total DFT energy = -460.264544917577
One electron energy = -1584.068288358623
Coulomb energy = 703.119857292240
Exchange-Corr. energy = -63.642355061765
Nuclear repulsion energy = 484.326241210572
Numeric. integr. density = 71.999938218368
Total iterative time = 100.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913970D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043970 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912879D+01
MO Center= -3.1D+00, -1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035666 1 O s 43 0.030638 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028205D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452936 3 C s
68 0.060709 3 C s 64 0.034348 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023709D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452906 2 C s
39 0.078169 2 C s 43 0.053014 2 C s
35 0.030131 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020899D+01
MO Center= 2.1D-01, 1.5D-01, 2.5D-02, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555541 5 C s 118 0.444812 5 C s
262 0.102338 10 C s 263 0.081982 10 C s
126 0.051405 5 C s 130 -0.042009 5 C s
122 0.036185 5 C s 217 -0.036157 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020743D+01
MO Center= 1.1D+00, -7.9D-01, -6.7D-02, r^2= 9.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555148 10 C s 263 0.444628 10 C s
117 -0.102379 5 C s 118 -0.081968 5 C s
267 0.039943 10 C s 271 0.039558 10 C s
217 0.030140 8 C s 188 -0.028538 7 C s
233 0.027487 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020459D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561895 8 C s 205 0.450197 8 C s
213 0.052642 8 C s 233 0.050917 9 C s
217 -0.050265 8 C s 234 0.040894 9 C s
209 0.037467 8 C s 130 -0.036394 5 C s
175 0.032409 7 C s 176 0.026065 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020136D+01
MO Center= 2.5D+00, -4.7D-01, -2.0D-01, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561945 9 C s 234 0.450201 9 C s
242 0.050989 9 C s 204 -0.050484 8 C s
205 -0.040362 8 C s 238 0.037084 9 C s
217 0.034473 8 C s 262 -0.027533 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020059D+01
MO Center= 6.8D-01, 1.5D+00, -2.0D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540844 6 C s 147 0.433256 6 C s
175 0.161741 7 C s 176 0.129690 7 C s
155 0.041197 6 C s 151 0.038577 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019950D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.540404 7 C s 176 0.432920 7 C s
146 -0.162428 6 C s 147 -0.129992 6 C s
184 0.050266 7 C s 217 0.036399 8 C s
180 0.036133 7 C s 188 -0.033562 7 C s
204 -0.031357 8 C s 205 -0.025056 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075215D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.430126 4 O s 97 0.307835 4 O s
64 0.205556 3 C s 6 0.181285 1 O s
89 -0.148450 4 O s 10 0.110103 1 O s
35 0.098405 2 C s 88 -0.096377 4 O s
68 0.094201 3 C s 60 -0.091142 3 C s
Vector 12 Occ=2.000000D+00 E=-1.023939D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475217 1 O s 10 0.314714 1 O s
93 -0.205473 4 O s 2 -0.160261 1 O s
97 -0.150404 4 O s 35 0.128075 2 C s
1 -0.103897 1 O s 291 0.080765 11 H s
89 0.070275 4 O s 36 -0.067751 2 C px
Vector 13 Occ=2.000000D+00 E=-8.863096D-01
MO Center= 1.4D+00, 4.4D-01, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220910 5 C s 267 0.220370 10 C s
151 0.205557 6 C s 209 0.200482 8 C s
238 0.198236 9 C s 180 0.192084 7 C s
126 0.085055 5 C s 118 -0.083875 5 C s
263 -0.080088 10 C s 147 -0.074905 6 C s
Vector 14 Occ=2.000000D+00 E=-7.936988D-01
MO Center= 8.9D-01, 2.6D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260592 5 C s 209 -0.250966 8 C s
180 -0.186129 7 C s 64 0.164373 3 C s
267 0.135174 10 C s 238 -0.124480 9 C s
35 0.114325 2 C s 93 -0.112918 4 O s
97 -0.106319 4 O s 118 -0.097655 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749169D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278821 6 C s 238 -0.271779 9 C s
267 -0.224566 10 C s 180 0.218940 7 C s
242 -0.103754 9 C s 147 -0.103041 6 C s
234 0.101228 9 C s 155 0.096212 6 C s
263 0.082951 10 C s 176 -0.081505 7 C s
Vector 16 Occ=2.000000D+00 E=-7.286857D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342758 2 C s 64 0.178409 3 C s
6 -0.155896 1 O s 209 0.152018 8 C s
31 -0.119642 2 C s 267 -0.117632 10 C s
130 0.109836 5 C s 10 -0.107075 1 O s
66 -0.101236 3 C py 39 0.095883 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490011D-01
MO Center= 7.5D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226634 8 C s 122 0.183885 5 C s
267 -0.172728 10 C s 35 -0.151921 2 C s
64 0.149892 3 C s 180 -0.138744 7 C s
43 0.115392 2 C s 65 0.103376 3 C px
130 -0.103575 5 C s 151 -0.092581 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304852D-01
MO Center= 1.3D+00, 3.7D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225736 9 C s 151 0.220720 6 C s
180 -0.181698 7 C s 267 -0.179534 10 C s
124 0.133371 5 C py 211 -0.127076 8 C py
120 0.094442 5 C py 35 0.093158 2 C s
207 -0.091096 8 C py 268 0.091116 10 C px
Vector 19 Occ=2.000000D+00 E=-5.786513D-01
MO Center= -4.9D-02, -1.5D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234213 3 C s 217 0.139372 8 C s
93 -0.138188 4 O s 123 -0.125215 5 C px
97 -0.123751 4 O s 122 -0.108027 5 C s
37 0.106807 2 C py 238 0.104278 9 C s
153 0.102545 6 C py 7 -0.100796 1 O px
Vector 20 Occ=2.000000D+00 E=-5.499095D-01
MO Center= -1.8D-01, -1.6D-01, 6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214511 2 C s 37 -0.135266 2 C py
74 0.133982 3 C py 8 -0.121909 1 O py
73 0.112428 3 C px 66 0.109563 3 C py
130 -0.104491 5 C s 65 0.098792 3 C px
269 -0.098235 10 C py 362 0.096426 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144291D-01
MO Center= -3.8D-02, 1.5D-01, 4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142951 4 O px 97 -0.139170 4 O s
64 0.135646 3 C s 210 -0.127924 8 C px
151 -0.120335 6 C s 180 0.114405 7 C s
93 -0.111172 4 O s 66 0.108471 3 C py
8 -0.107912 1 O py 98 0.107877 4 O px
Vector 22 Occ=2.000000D+00 E=-4.853316D-01
MO Center= -1.7D+00, -1.2D+00, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243290 2 C pz 34 0.171337 2 C pz
312 0.153909 13 H s 302 -0.152239 12 H s
67 0.145220 3 C pz 42 0.132840 2 C pz
9 0.130841 1 O pz 96 0.117342 4 O pz
13 0.107389 1 O pz 311 0.107251 13 H s
Vector 23 Occ=2.000000D+00 E=-4.849578D-01
MO Center= -9.7D-02, 1.5D-01, 5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.223216 2 C s 97 0.165636 4 O s
130 -0.164070 5 C s 95 0.156827 4 O py
65 0.147077 3 C px 93 0.143508 4 O s
74 0.126115 3 C py 91 0.111283 4 O py
99 0.109276 4 O py 72 -0.105274 3 C s
Vector 24 Occ=2.000000D+00 E=-4.753943D-01
MO Center= 2.6D-01, -1.7D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163294 5 C s 7 0.145765 1 O px
72 0.143664 3 C s 268 -0.136233 10 C px
36 -0.127980 2 C px 124 -0.126992 5 C py
182 0.114511 7 C py 43 -0.113185 2 C s
239 0.113343 9 C px 11 0.106339 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651295D-01
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157584 9 C py 153 0.145506 6 C py
122 -0.141282 5 C s 181 -0.111074 7 C px
236 0.111237 9 C py 211 -0.110047 8 C py
94 0.104310 4 O px 209 0.104145 8 C s
149 0.101760 6 C py 182 -0.099218 7 C py
Vector 26 Occ=2.000000D+00 E=-4.489320D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156832 9 C px 152 0.151089 6 C px
322 -0.132795 14 H s 352 0.129808 17 H s
269 -0.127985 10 C py 182 -0.127228 7 C py
153 -0.124308 6 C py 240 -0.111028 9 C py
235 0.109863 9 C px 148 0.105490 6 C px
Vector 27 Occ=2.000000D+00 E=-4.326929D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172693 1 O px 94 -0.164965 4 O px
95 0.144280 4 O py 97 0.143863 4 O s
130 0.137559 5 C s 11 0.133192 1 O px
36 -0.129963 2 C px 66 -0.124055 3 C py
37 0.118884 2 C py 3 0.117538 1 O px
Vector 28 Occ=2.000000D+00 E=-4.106944D-01
MO Center= -3.6D-01, -5.9D-03, 8.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.181985 4 O pz 100 0.154811 4 O pz
125 0.153686 5 C pz 67 0.140229 3 C pz
92 0.124067 4 O pz 38 -0.118887 2 C pz
154 0.114315 6 C pz 270 0.111357 10 C pz
9 -0.100114 1 O pz 121 0.097792 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.877760D-01
MO Center= 1.4D+00, 4.1D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158164 8 C px 152 0.138784 6 C px
181 -0.136315 7 C px 342 0.135840 16 H s
239 -0.134092 9 C px 268 0.133191 10 C px
341 0.117354 16 H s 206 0.111024 8 C px
214 0.100906 8 C px 240 -0.100515 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806715D-01
MO Center= 6.7D-02, 3.9D-01, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247365 4 O pz 100 0.211038 4 O pz
92 0.168538 4 O pz 67 0.138774 3 C pz
212 -0.137374 8 C pz 241 -0.133778 9 C pz
183 -0.123481 7 C pz 270 -0.108652 10 C pz
63 0.094274 3 C pz 154 -0.093182 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717789D-01
MO Center= 8.7D-01, 3.7D-01, -4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136506 8 C py 124 0.127076 5 C py
322 -0.124876 14 H s 182 0.120118 7 C py
153 -0.118487 6 C py 240 0.114805 9 C py
8 0.111874 1 O py 269 -0.110494 10 C py
43 -0.109886 2 C s 352 -0.107684 17 H s
Vector 32 Occ=2.000000D+00 E=-3.565652D-01
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268547 1 O py 12 0.214960 1 O py
4 0.187566 1 O py 10 -0.182897 1 O s
6 -0.136494 1 O s 94 0.134138 4 O px
7 0.131851 1 O px 66 0.132364 3 C py
11 0.120238 1 O px 98 0.117040 4 O px
Vector 33 Occ=2.000000D+00 E=-2.924999D-01
MO Center= -1.1D+00, -6.9D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.297887 1 O pz 13 0.275493 1 O pz
5 0.204979 1 O pz 212 0.128508 8 C pz
125 -0.123559 5 C pz 183 0.123652 7 C pz
303 0.111999 12 H s 313 -0.112299 13 H s
96 0.110960 4 O pz 270 -0.109018 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.845771D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265760 4 O py 99 0.258890 4 O py
94 0.250064 4 O px 98 0.243671 4 O px
91 0.186207 4 O py 90 0.173705 4 O px
37 0.160725 2 C py 130 -0.143999 5 C s
123 0.133330 5 C px 217 -0.124143 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810827D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219484 6 C pz 241 -0.218708 9 C pz
245 -0.181752 9 C pz 158 0.178546 6 C pz
183 0.166948 7 C pz 270 -0.165689 10 C pz
150 0.144214 6 C pz 237 -0.143978 9 C pz
187 0.138771 7 C pz 274 -0.137605 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774625D-01
MO Center= -3.1D-01, -3.8D-01, 7.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254409 1 O pz 13 0.238174 1 O pz
125 0.184744 5 C pz 5 0.175258 1 O pz
212 -0.173948 8 C pz 129 0.147550 5 C pz
216 -0.144735 8 C pz 121 0.119503 5 C pz
208 -0.114336 8 C pz 270 0.111991 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.269768D-02
MO Center= 9.7D-02, 2.7D-01, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.303676 5 C pz 71 0.298386 3 C pz
67 0.236042 3 C pz 216 0.235033 8 C pz
100 -0.224251 4 O pz 162 -0.213622 6 C pz
96 -0.202057 4 O pz 220 0.190907 8 C pz
278 -0.186123 10 C pz 212 0.178784 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.665944D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.476868 10 C pz 249 0.452689 9 C pz
191 -0.395306 7 C pz 162 0.359888 6 C pz
274 -0.314872 10 C pz 245 0.311445 9 C pz
158 0.302431 6 C pz 187 -0.303883 7 C pz
154 0.206786 6 C pz 183 -0.206874 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.631683D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.962605 2 C s 131 4.537881 5 C px
217 3.927386 8 C s 130 3.063290 5 C s
159 -2.329477 6 C s 246 -2.159131 9 C s
354 -1.978777 17 H s 72 1.960126 3 C s
74 1.449294 3 C py 247 1.354306 9 C px
Vector 40 Occ=0.000000D+00 E=-6.855153D-04
MO Center= 1.7D+00, 1.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.127865 2 C s 188 -2.360441 7 C s
344 2.295289 16 H s 334 1.940053 15 H s
218 -1.895065 8 C px 364 -1.729218 18 H s
277 -1.647976 10 C py 159 -1.427531 6 C s
131 1.253084 5 C px 247 1.232065 9 C px
Vector 41 Occ=0.000000D+00 E= 5.769146D-03
MO Center= 8.7D-01, 6.3D-01, -4.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.218957 9 C s 217 3.063633 8 C s
334 -2.465874 15 H s 354 2.345551 17 H s
324 -2.270305 14 H s 130 2.195337 5 C s
275 -2.104167 10 C s 190 1.996618 7 C py
160 -1.852444 6 C px 219 -1.830788 8 C py
Vector 42 Occ=0.000000D+00 E= 1.152127D-02
MO Center= 4.7D-01, 8.8D-02, -4.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.019669 12 H s 314 -1.012042 13 H s
220 -0.759216 8 C pz 191 0.564600 7 C pz
46 0.489272 2 C pz 249 0.456149 9 C pz
71 0.401544 3 C pz 216 -0.312115 8 C pz
129 -0.282035 5 C pz 133 -0.264264 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.071586D-02
MO Center= -9.8D-02, -6.4D-02, 5.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.962316 18 H s 130 -3.488241 5 C s
277 3.218950 10 C py 334 3.028424 15 H s
344 -3.025667 16 H s 72 -2.870284 3 C s
246 2.779654 9 C s 218 2.416836 8 C px
131 -2.393775 5 C px 190 -2.252089 7 C py
Vector 44 Occ=0.000000D+00 E= 2.543473D-02
MO Center= -8.4D-02, -1.5D+00, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.592573 12 H s 314 -3.580213 13 H s
46 2.370473 2 C pz 75 -1.490788 3 C pz
133 1.020093 5 C pz 249 -0.594736 9 C pz
191 -0.343779 7 C pz 17 -0.246161 1 O pz
104 0.239109 4 O pz 220 0.235452 8 C pz
Vector 45 Occ=0.000000D+00 E= 2.721756D-02
MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.110426 5 C s 354 -4.755329 17 H s
324 -4.226812 14 H s 344 4.122964 16 H s
248 -4.095792 9 C py 218 -3.925021 8 C px
161 3.793945 6 C py 217 3.609713 8 C s
246 -3.360847 9 C s 43 -3.222929 2 C s
Vector 46 Occ=0.000000D+00 E= 3.959284D-02
MO Center= -1.9D-01, -1.4D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.020241 9 C s 130 -8.999815 5 C s
72 -8.247321 3 C s 131 -8.107975 5 C px
161 -5.848959 6 C py 159 4.262586 6 C s
43 -4.045784 2 C s 188 3.928701 7 C s
275 3.899956 10 C s 73 -3.370035 3 C px
Vector 47 Occ=0.000000D+00 E= 5.192946D-02
MO Center= 9.9D-01, 1.4D+00, -5.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.055423 8 C s 130 11.932937 5 C s
188 -8.326715 7 C s 190 6.878442 7 C py
159 -6.272623 6 C s 334 -6.284919 15 H s
43 -5.208861 2 C s 218 -4.983492 8 C px
275 -4.997497 10 C s 324 4.968140 14 H s
Vector 48 Occ=0.000000D+00 E= 5.919806D-02
MO Center= 1.5D+00, 5.3D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.546372 13 H s 304 -1.530045 12 H s
133 1.403465 5 C pz 75 -1.146364 3 C pz
220 -0.860744 8 C pz 162 -0.633032 6 C pz
278 -0.626369 10 C pz 249 0.260995 9 C pz
191 -0.243042 7 C pz 187 0.220182 7 C pz
Vector 49 Occ=0.000000D+00 E= 6.192828D-02
MO Center= -4.2D-03, -1.3D+00, 4.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.060881 2 C s 364 7.137121 18 H s
130 -5.777998 5 C s 354 -5.179223 17 H s
188 5.064865 7 C s 277 4.686166 10 C py
248 -4.211796 9 C py 72 -3.638600 3 C s
275 -3.387873 10 C s 74 2.663091 3 C py
Vector 50 Occ=0.000000D+00 E= 7.390560D-02
MO Center= -2.4D-01, -1.0D+00, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.387174 2 C s 131 16.846550 5 C px
246 -9.682091 9 C s 159 -8.806192 6 C s
74 8.363164 3 C py 45 6.349791 2 C py
73 6.180735 3 C px 188 -5.778057 7 C s
72 5.459799 3 C s 130 5.139030 5 C s
Vector 51 Occ=0.000000D+00 E= 7.746069D-02
MO Center= 1.0D+00, 3.8D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.388531 9 C pz 162 -1.357671 6 C pz
133 1.326571 5 C pz 75 -1.026492 3 C pz
304 -0.731570 12 H s 314 0.723542 13 H s
278 -0.671509 10 C pz 46 -0.464494 2 C pz
313 0.233285 13 H s 303 -0.223551 12 H s
Vector 52 Occ=0.000000D+00 E= 9.624564D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.979819 2 C s 131 15.540585 5 C px
217 13.825284 8 C s 130 11.756720 5 C s
159 -10.788958 6 C s 246 -8.940855 9 C s
73 7.510331 3 C px 72 7.346532 3 C s
188 -7.256785 7 C s 277 -5.956457 10 C py
Vector 53 Occ=0.000000D+00 E= 9.922168D-02
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.052411 8 C s 130 8.739062 5 C s
248 -7.968418 9 C py 275 -7.077508 10 C s
276 -4.655897 10 C px 131 4.531821 5 C px
73 -4.494521 3 C px 246 -4.485348 9 C s
160 -4.257390 6 C px 354 -4.153652 17 H s
Vector 54 Occ=0.000000D+00 E= 9.980848D-02
MO Center= 6.6D-01, -3.0D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.192858 5 C pz 304 -2.070151 12 H s
278 -1.945458 10 C pz 191 1.921178 7 C pz
314 1.891331 13 H s 162 -1.722315 6 C pz
75 -1.696160 3 C pz 73 -0.460809 3 C px
217 0.440656 8 C s 276 -0.396381 10 C px
Vector 55 Occ=0.000000D+00 E= 1.035782D-01
MO Center= 9.0D-01, 7.1D-02, -4.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.847179 8 C s 159 -14.807556 6 C s
275 -12.596066 10 C s 130 9.384134 5 C s
218 -9.107620 8 C px 188 -8.834136 7 C s
131 8.015587 5 C px 344 7.418006 16 H s
43 6.661822 2 C s 246 -6.194799 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082250D-01
MO Center= 2.5D+00, 1.2D+00, -2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.040722 3 C s 188 -6.789510 7 C s
218 -6.580694 8 C px 334 6.348393 15 H s
277 -6.015875 10 C py 130 5.946469 5 C s
43 5.792910 2 C s 344 5.763468 16 H s
190 -5.386658 7 C py 246 -4.859755 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141289D-01
MO Center= 7.1D-02, -1.4D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.486631 2 C pz 314 -2.446234 13 H s
130 2.318766 5 C s 304 2.231754 12 H s
220 1.789854 8 C pz 191 -1.456037 7 C pz
72 1.364745 3 C s 188 -1.357711 7 C s
190 1.348469 7 C py 217 1.293364 8 C s
Vector 58 Occ=0.000000D+00 E= 1.145279D-01
MO Center= 2.7D+00, 4.5D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.399776 5 C s 190 9.238984 7 C py
72 8.758054 3 C s 188 -8.524983 7 C s
354 8.394675 17 H s 132 7.675062 5 C py
334 -7.448146 15 H s 246 -7.188424 9 C s
277 -6.960131 10 C py 217 6.799853 8 C s
Vector 59 Occ=0.000000D+00 E= 1.187683D-01
MO Center= 1.1D+00, -1.2D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.389159 7 C s 246 -14.528928 9 C s
219 -11.692034 8 C py 364 9.884599 18 H s
277 8.585095 10 C py 275 -7.239303 10 C s
248 -6.919779 9 C py 324 -6.763841 14 H s
159 5.825390 6 C s 161 5.006171 6 C py
Vector 60 Occ=0.000000D+00 E= 1.263905D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.808249 9 C pz 220 3.638693 8 C pz
278 2.766293 10 C pz 191 -2.404330 7 C pz
162 1.425845 6 C pz 133 -1.356906 5 C pz
75 -0.518146 3 C pz 129 -0.499489 5 C pz
158 0.444423 6 C pz 247 -0.413551 9 C px
Vector 61 Occ=0.000000D+00 E= 1.282692D-01
MO Center= 9.8D-01, 3.7D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.526289 8 C s 188 -13.015952 7 C s
130 10.968154 5 C s 218 -9.139182 8 C px
159 -8.848155 6 C s 190 7.502261 7 C py
43 -7.065160 2 C s 246 6.621831 9 C s
73 -5.507057 3 C px 276 -5.275728 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302929D-01
MO Center= 4.8D-01, -1.1D+00, -7.9D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.425715 5 C s 217 20.436883 8 C s
43 -18.338658 2 C s 246 -14.568338 9 C s
248 -11.476406 9 C py 275 -10.865390 10 C s
218 -10.301842 8 C px 72 9.622879 3 C s
219 -7.954888 8 C py 131 7.730159 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391975D-01
MO Center= 6.4D-02, -5.7D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.303630 12 H s 314 -5.294862 13 H s
133 4.717411 5 C pz 46 4.506470 2 C pz
75 -2.999890 3 C pz 162 -2.616738 6 C pz
191 1.196417 7 C pz 249 -0.866751 9 C pz
73 -0.425669 3 C px 44 0.406017 2 C px
Vector 64 Occ=0.000000D+00 E= 1.407509D-01
MO Center= 6.6D-02, 6.9D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.741956 8 C s 275 -14.117242 10 C s
159 -12.864538 6 C s 190 10.271113 7 C py
161 -9.293585 6 C py 72 -8.357856 3 C s
189 -8.396429 7 C px 276 -7.936520 10 C px
73 -6.809943 3 C px 324 5.917283 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486781D-01
MO Center= 3.4D-01, 1.4D+00, 9.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.628814 2 C s 246 -21.779980 9 C s
74 16.462653 3 C py 131 15.536380 5 C px
73 14.629204 3 C px 188 13.828761 7 C s
161 13.597983 6 C py 190 -12.515861 7 C py
217 -12.327545 8 C s 324 -9.938213 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569392D-01
MO Center= 1.9D-01, -1.8D-02, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.152673 5 C pz 278 -4.428140 10 C pz
75 -3.251494 3 C pz 314 2.730361 13 H s
304 -2.713388 12 H s 191 -1.732522 7 C pz
249 1.426999 9 C pz 131 0.970777 5 C px
42 0.554124 2 C pz 43 0.532170 2 C s
Vector 67 Occ=0.000000D+00 E= 1.590736D-01
MO Center= -3.9D-01, -4.7D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.503198 2 C pz 304 5.683099 12 H s
314 -5.677650 13 H s 75 -3.879958 3 C pz
162 2.819202 6 C pz 249 1.376189 9 C pz
191 -1.296313 7 C pz 220 -0.703373 8 C pz
44 0.577400 2 C px 73 -0.545459 3 C px
Vector 68 Occ=0.000000D+00 E= 1.624576D-01
MO Center= -6.8D-01, -1.1D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.050871 2 C s 246 -15.003546 9 C s
131 13.241983 5 C px 73 8.919910 3 C px
74 7.729721 3 C py 276 6.651997 10 C px
248 -6.149471 9 C py 354 -6.027294 17 H s
44 5.702084 2 C px 189 5.478330 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659470D-01
MO Center= 1.1D+00, 8.8D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.723566 7 C s 246 -15.724217 9 C s
217 -13.267195 8 C s 43 12.911985 2 C s
219 -12.645879 8 C py 189 9.737040 7 C px
73 7.235057 3 C px 130 -7.016679 5 C s
74 6.081943 3 C py 334 -5.655260 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706790D-01
MO Center= 4.8D-01, -4.6D-02, -6.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.730112 5 C pz 162 -4.090571 6 C pz
191 4.034442 7 C pz 220 -3.948418 8 C pz
278 -3.307862 10 C pz 249 3.285300 9 C pz
313 -1.575596 13 H s 303 1.555902 12 H s
75 -1.345246 3 C pz 314 1.041106 13 H s
Vector 71 Occ=0.000000D+00 E= 1.737225D-01
MO Center= 5.0D-01, 2.3D-01, 3.0D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.317721 9 C s 217 -22.024230 8 C s
43 -20.321896 2 C s 188 -15.932447 7 C s
275 15.884615 10 C s 74 -13.157194 3 C py
247 11.759262 9 C px 219 10.628302 8 C py
159 10.015654 6 C s 248 8.881511 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784409D-01
MO Center= 3.2D-01, -1.4D+00, 1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.786064 8 C s 275 -18.066663 10 C s
159 -13.740227 6 C s 364 13.524942 18 H s
248 -12.207024 9 C py 218 -10.002791 8 C px
276 -9.463915 10 C px 277 9.073603 10 C py
130 8.935462 5 C s 354 -7.521479 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868940D-01
MO Center= -4.1D-01, 2.1D-01, 8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.660001 7 C s 130 42.800262 5 C s
72 32.253046 3 C s 43 -17.550221 2 C s
132 16.200004 5 C py 276 15.379929 10 C px
248 13.308056 9 C py 277 -11.305014 10 C py
131 10.621589 5 C px 160 10.617983 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002290D-01
MO Center= 2.4D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.455035 9 C s 188 -28.266059 7 C s
219 27.642276 8 C py 275 26.003421 10 C s
217 -22.536613 8 C s 248 19.945713 9 C py
189 -13.470197 7 C px 247 11.954818 9 C px
130 -11.435539 5 C s 72 -7.361477 3 C s
Vector 75 Occ=0.000000D+00 E= 2.089135D-01
MO Center= 6.8D-01, -9.8D-02, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.389566 5 C s 246 -59.914377 9 C s
72 44.265488 3 C s 131 27.085725 5 C px
43 -25.482422 2 C s 217 25.042282 8 C s
189 22.823869 7 C px 161 22.470599 6 C py
219 -22.299554 8 C py 275 -18.865715 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151333D-01
MO Center= 1.3D+00, 1.2D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.874656 8 C s 159 -23.532166 6 C s
275 -16.475991 10 C s 189 -13.755206 7 C px
72 -12.579857 3 C s 188 -11.706789 7 C s
43 10.550382 2 C s 218 -8.223078 8 C px
246 7.800523 9 C s 190 6.515261 7 C py
Vector 77 Occ=0.000000D+00 E= 2.206029D-01
MO Center= 1.2D-02, -8.4D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 5.991002 10 C pz 249 -5.058820 9 C pz
162 4.424088 6 C pz 133 -4.296933 5 C pz
220 4.058758 8 C pz 191 -4.026421 7 C pz
46 3.445470 2 C pz 314 -2.754579 13 H s
304 2.729435 12 H s 303 2.045408 12 H s
Vector 78 Occ=0.000000D+00 E= 2.208436D-01
MO Center= -1.0D-01, -2.1D-02, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.454019 8 C s 159 -44.835529 6 C s
131 37.492323 5 C px 188 -35.438241 7 C s
43 32.005772 2 C s 130 30.945179 5 C s
275 -29.279121 10 C s 190 15.642733 7 C py
218 -14.555689 8 C px 132 13.957977 5 C py
Vector 79 Occ=0.000000D+00 E= 2.255013D-01
MO Center= -1.7D-01, -2.4D-01, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.499710 2 C s 131 35.911772 5 C px
74 29.240090 3 C py 188 -27.809446 7 C s
159 -27.271015 6 C s 73 22.362291 3 C px
247 17.775286 9 C px 219 16.551282 8 C py
72 14.290743 3 C s 276 13.271177 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350477D-01
MO Center= 5.2D-02, 1.2D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.994697 5 C s 246 -19.965450 9 C s
72 19.300492 3 C s 43 -17.610395 2 C s
189 13.847714 7 C px 217 -12.762256 8 C s
74 -11.980923 3 C py 131 9.785306 5 C px
219 -9.104580 8 C py 159 8.467346 6 C s
Vector 81 Occ=0.000000D+00 E= 2.622956D-01
MO Center= 8.1D-01, 6.1D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.799674 8 C s 275 -21.928603 10 C s
219 -14.447770 8 C py 188 13.560000 7 C s
190 13.210128 7 C py 247 -13.077387 9 C px
246 -12.625569 9 C s 248 -12.612774 9 C py
160 -10.447271 6 C px 72 -8.711759 3 C s
Vector 82 Occ=0.000000D+00 E= 2.656079D-01
MO Center= 1.2D+00, 2.0D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.663612 7 C s 246 -28.403668 9 C s
219 -23.887354 8 C py 159 18.117907 6 C s
277 15.577238 10 C py 218 14.540286 8 C px
248 -14.295029 9 C py 247 -14.156916 9 C px
189 13.869604 7 C px 130 -13.394254 5 C s
Vector 83 Occ=0.000000D+00 E= 2.712171D-01
MO Center= 8.5D-02, 2.6D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.348994 7 C s 246 -34.678589 9 C s
43 23.105738 2 C s 219 -22.833174 8 C py
217 -18.855998 8 C s 189 16.191438 7 C px
130 -15.640732 5 C s 159 11.474596 6 C s
132 -8.802132 5 C py 74 8.726058 3 C py
Vector 84 Occ=0.000000D+00 E= 2.763098D-01
MO Center= -4.7D-01, -6.6D-01, 8.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.066870 8 C s 72 -32.721698 3 C s
276 -24.949251 10 C px 73 -23.024847 3 C px
188 22.908207 7 C s 248 -22.778597 9 C py
246 21.870567 9 C s 161 -21.410805 6 C py
275 -19.446046 10 C s 131 -18.068173 5 C px
Vector 85 Occ=0.000000D+00 E= 2.827235D-01
MO Center= -2.0D+00, 1.2D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.351786 5 C pz 46 -4.160668 2 C pz
304 -4.033164 12 H s 314 3.867855 13 H s
162 -3.324877 6 C pz 278 -2.632946 10 C pz
75 -2.291255 3 C pz 104 2.065711 4 O pz
191 1.995277 7 C pz 303 -1.647917 12 H s
Vector 86 Occ=0.000000D+00 E= 2.843335D-01
MO Center= 9.2D-01, 2.6D-01, -3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.733378 5 C s 43 -24.115144 2 C s
246 -22.782120 9 C s 72 20.028919 3 C s
217 18.854544 8 C s 161 14.719824 6 C py
218 -13.059955 8 C px 188 -11.777867 7 C s
275 -11.150739 10 C s 219 -10.612049 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891544D-01
MO Center= 1.1D+00, -2.8D-02, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.192586 2 C s 188 -15.644460 7 C s
247 15.265481 9 C px 159 -14.356428 6 C s
73 13.548909 3 C px 276 11.392151 10 C px
72 10.354482 3 C s 160 10.254691 6 C px
218 -9.142272 8 C px 354 -9.080180 17 H s
Vector 88 Occ=0.000000D+00 E= 3.022923D-01
MO Center= -1.4D+00, -7.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.164554 2 C s 217 -43.283033 8 C s
73 25.242430 3 C px 276 24.302308 10 C px
74 22.091629 3 C py 246 -19.529826 9 C s
72 19.298101 3 C s 131 18.600822 5 C px
160 13.530695 6 C px 275 13.341720 10 C s
Vector 89 Occ=0.000000D+00 E= 3.127844D-01
MO Center= -1.2D+00, -8.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 32.051539 9 C s 43 -25.767745 2 C s
72 -18.981988 3 C s 131 -17.800707 5 C px
276 -12.656531 10 C px 161 -10.443903 6 C py
73 -9.665067 3 C px 130 -9.712211 5 C s
74 -9.479600 3 C py 219 9.028840 8 C py
Vector 90 Occ=0.000000D+00 E= 3.143831D-01
MO Center= -2.6D+00, -9.0D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.542875 2 C pz 75 -5.683582 3 C pz
314 -5.593991 13 H s 304 5.453976 12 H s
17 -2.730872 1 O pz 104 2.088400 4 O pz
313 -1.765201 13 H s 303 1.455401 12 H s
42 1.438430 2 C pz 44 1.127539 2 C px
Vector 91 Occ=0.000000D+00 E= 3.188241D-01
MO Center= 5.5D-01, 6.5D-01, -5.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.141263 5 C s 43 23.597164 2 C s
188 22.805030 7 C s 74 20.564155 3 C py
190 -14.541522 7 C py 132 -14.284384 5 C py
72 -11.912376 3 C s 248 -11.188969 9 C py
218 10.786557 8 C px 73 8.692767 3 C px
Vector 92 Occ=0.000000D+00 E= 3.243219D-01
MO Center= -7.5D-01, -2.3D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.002581 5 C s 131 16.827108 5 C px
72 15.906420 3 C s 188 -15.818548 7 C s
246 -15.277639 9 C s 74 11.987205 3 C py
159 -9.345763 6 C s 161 8.353923 6 C py
276 7.805162 10 C px 160 7.537883 6 C px
Vector 93 Occ=0.000000D+00 E= 3.328157D-01
MO Center= 1.2D+00, 7.2D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.949366 7 C s 248 -23.300867 9 C py
246 -21.762409 9 C s 275 -14.594212 10 C s
190 -13.988878 7 C py 219 -13.514466 8 C py
277 13.045811 10 C py 217 12.201439 8 C s
161 11.518878 6 C py 160 -11.024035 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388806D-01
MO Center= 8.7D-01, 7.9D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.683720 8 C s 159 -24.332489 6 C s
218 -21.072192 8 C px 275 -20.572853 10 C s
72 -18.515240 3 C s 276 -17.566623 10 C px
43 12.638203 2 C s 160 -12.381633 6 C px
190 11.782986 7 C py 189 -10.366011 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524745D-01
MO Center= -9.0D-02, 1.5D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.666279 2 C s 74 26.110283 3 C py
217 -24.722644 8 C s 130 -22.942012 5 C s
73 20.925539 3 C px 132 -14.432165 5 C py
161 14.437038 6 C py 276 13.852508 10 C px
190 -13.374872 7 C py 188 12.871709 7 C s
Vector 96 Occ=0.000000D+00 E= 3.690228D-01
MO Center= -1.3D+00, -7.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.385528 8 C s 72 -25.170115 3 C s
276 -19.253257 10 C px 43 -17.504189 2 C s
74 -17.391134 3 C py 160 -16.603456 6 C px
73 -16.449234 3 C px 275 -14.828285 10 C s
188 13.123446 7 C s 246 12.581711 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760715D-01
MO Center= 4.5D-02, -9.3D-02, 4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.571054 8 C s 159 -10.288490 6 C s
190 7.743013 7 C py 275 -7.419372 10 C s
276 -7.054187 10 C px 188 -6.696222 7 C s
131 6.419700 5 C px 130 6.382490 5 C s
248 -5.954435 9 C py 160 -5.671705 6 C px
Vector 98 Occ=0.000000D+00 E= 4.032673D-01
MO Center= -2.5D-01, -1.5D-02, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.592380 5 C s 246 -29.655339 9 C s
72 21.900388 3 C s 131 20.601628 5 C px
217 15.914191 8 C s 188 -13.292333 7 C s
159 -12.691549 6 C s 14 11.038730 1 O s
161 10.427768 6 C py 275 -10.127328 10 C s
Vector 99 Occ=0.000000D+00 E= 4.107923D-01
MO Center= -9.0D-02, -4.6D-01, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.286081 2 C s 131 23.141573 5 C px
74 14.290917 3 C py 217 14.203504 8 C s
159 -13.780268 6 C s 246 -12.404879 9 C s
14 -10.548156 1 O s 364 9.554402 18 H s
271 -8.815780 10 C s 275 -8.774447 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145327D-01
MO Center= -1.4D+00, -1.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.305999 2 C s 130 -33.255276 5 C s
72 -24.157837 3 C s 188 16.980591 7 C s
246 12.772536 9 C s 161 -12.270942 6 C py
74 11.740119 3 C py 73 10.626218 3 C px
189 -8.813957 7 C px 160 -8.161560 6 C px
Vector 101 Occ=0.000000D+00 E= 4.357268D-01
MO Center= 1.4D+00, 5.0D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.481021 7 C s 72 9.960843 3 C s
217 -9.862978 8 C s 130 7.363120 5 C s
275 6.993051 10 C s 276 6.732858 10 C px
242 -5.962728 9 C s 160 5.839316 6 C px
155 4.693374 6 C s 248 4.674882 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370931D-01
MO Center= 1.9D+00, 5.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.451554 2 C s 217 -13.918499 8 C s
276 11.146222 10 C px 74 9.100652 3 C py
131 8.116511 5 C px 246 -7.669015 9 C s
73 7.619445 3 C px 72 6.564605 3 C s
218 6.052123 8 C px 160 5.705787 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401063D-01
MO Center= 1.1D+00, 3.6D-01, -7.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.071638 5 C pz 75 -1.195682 3 C pz
278 -1.175991 10 C pz 162 -0.901713 6 C pz
42 -0.673348 2 C pz 217 -0.615458 8 C s
71 0.569493 3 C pz 202 0.404357 7 C dyz
43 0.391974 2 C s 229 0.393157 8 C dxz
Vector 104 Occ=0.000000D+00 E= 4.572769D-01
MO Center= 3.1D-01, 1.6D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.762251 8 C s 131 11.144164 5 C px
246 -9.530864 9 C s 101 7.268893 4 O s
275 -6.547228 10 C s 132 6.368821 5 C py
130 6.223733 5 C s 74 -6.082889 3 C py
14 -5.462499 1 O s 155 -5.453081 6 C s
Vector 105 Occ=0.000000D+00 E= 4.672649D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.540385 2 C pz 304 3.878736 12 H s
314 -3.855274 13 H s 303 2.662067 12 H s
313 -2.608202 13 H s 75 -1.770433 3 C pz
278 1.291816 10 C pz 17 -1.157007 1 O pz
249 -0.872248 9 C pz 302 -0.831290 12 H s
Vector 106 Occ=0.000000D+00 E= 4.732154D-01
MO Center= 8.2D-02, 3.6D-02, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.175895 5 C s 43 14.858324 2 C s
246 13.688449 9 C s 72 -11.970418 3 C s
189 -7.753643 7 C px 161 -6.989312 6 C py
219 6.941045 8 C py 184 -5.656776 7 C s
68 5.522935 3 C s 74 5.078235 3 C py
Vector 107 Occ=0.000000D+00 E= 4.847541D-01
MO Center= 6.0D-01, 4.8D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.112066 5 C s 43 -24.687597 2 C s
72 21.105955 3 C s 188 -16.567549 7 C s
246 -10.058412 9 C s 160 9.594704 6 C px
189 9.288829 7 C px 74 -7.998009 3 C py
277 -7.752388 10 C py 161 6.595329 6 C py
Vector 108 Occ=0.000000D+00 E= 4.933459D-01
MO Center= 9.3D-02, 4.4D-02, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.849502 8 C s 43 -16.972042 2 C s
275 -15.861647 10 C s 131 -11.495593 5 C px
74 -11.062248 3 C py 68 -10.704478 3 C s
248 -10.639872 9 C py 276 -10.372986 10 C px
72 -8.163867 3 C s 271 7.720036 10 C s
Vector 109 Occ=0.000000D+00 E= 5.009581D-01
MO Center= -2.5D-01, -8.7D-01, 8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.348301 10 C pz 274 -0.835082 10 C pz
43 0.826487 2 C s 271 -0.817695 10 C s
75 0.713484 3 C pz 188 0.710714 7 C s
314 -0.709992 13 H s 303 -0.702539 12 H s
242 0.630855 9 C s 46 -0.622716 2 C pz
Vector 110 Occ=0.000000D+00 E= 5.025587D-01
MO Center= 1.2D+00, -2.7D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.205647 10 C s 242 9.500511 9 C s
246 -8.425299 9 C s 188 4.874446 7 C s
218 4.797504 8 C px 132 -4.716376 5 C py
74 4.569620 3 C py 213 -4.337073 8 C s
190 -4.150429 7 C py 101 -3.923669 4 O s
Vector 111 Occ=0.000000D+00 E= 5.146754D-01
MO Center= 8.2D-01, 6.0D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.896135 7 C s 43 17.617113 2 C s
130 -14.292405 5 C s 74 9.559011 3 C py
184 -7.489961 7 C s 132 -7.219319 5 C py
213 7.197240 8 C s 248 -7.162775 9 C py
246 -6.774257 9 C s 219 -6.039248 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156538D-01
MO Center= 2.3D+00, 4.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.742606 7 C s 43 2.564839 2 C s
130 -1.887451 5 C s 46 1.385974 2 C pz
314 -1.350669 13 H s 74 1.231060 3 C py
304 1.179159 12 H s 184 -0.948207 7 C s
213 0.940240 8 C s 39 0.928391 2 C s
Vector 113 Occ=0.000000D+00 E= 5.195219D-01
MO Center= -7.3D-01, -1.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.941023 8 C s 188 -13.003776 7 C s
39 11.724525 2 C s 130 11.120276 5 C s
131 8.919914 5 C px 132 8.620794 5 C py
74 -6.705407 3 C py 73 -6.638443 3 C px
246 6.004361 9 C s 160 -5.521746 6 C px
Vector 114 Occ=0.000000D+00 E= 5.256711D-01
MO Center= 1.1D+00, 5.1D-01, -6.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.456272 5 C pz 191 0.936268 7 C pz
187 -0.874422 7 C pz 303 -0.747158 12 H s
42 -0.690873 2 C pz 313 0.672292 13 H s
245 0.664318 9 C pz 278 -0.625889 10 C pz
217 0.603981 8 C s 43 -0.577155 2 C s
Vector 115 Occ=0.000000D+00 E= 5.598343D-01
MO Center= -1.9D-01, -6.4D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -3.048104 13 H s 42 2.946817 2 C pz
46 2.947349 2 C pz 75 -2.848351 3 C pz
303 2.720271 12 H s 304 1.198363 12 H s
278 1.150328 10 C pz 314 -1.054265 13 H s
162 0.982113 6 C pz 249 -0.911675 9 C pz
Vector 116 Occ=0.000000D+00 E= 5.612597D-01
MO Center= -3.7D-01, -5.8D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.664197 2 C s 188 9.110983 7 C s
130 -7.163150 5 C s 217 6.397470 8 C s
72 -6.316785 3 C s 39 6.112091 2 C s
160 -5.938402 6 C px 68 5.466387 3 C s
155 -4.885490 6 C s 184 4.595746 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713337D-01
MO Center= 2.7D-01, 9.3D-02, 1.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.597171 5 C pz 304 2.009896 12 H s
46 1.998502 2 C pz 314 -1.980651 13 H s
75 -1.828674 3 C pz 42 -1.563766 2 C pz
278 -1.376476 10 C pz 249 1.327087 9 C pz
158 -0.992080 6 C pz 245 -0.907683 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.847921D-01
MO Center= -7.2D-01, -1.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.792333 9 C s 72 21.003167 3 C s
217 -20.011206 8 C s 43 -17.747161 2 C s
130 17.165193 5 C s 159 14.126453 6 C s
189 14.062405 7 C px 161 11.975058 6 C py
219 -10.330224 8 C py 190 -8.954649 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918806D-01
MO Center= 1.1D+00, 3.7D-01, -6.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.264452 2 C pz 133 1.771409 5 C pz
220 1.664674 8 C pz 216 -1.532797 8 C pz
313 -1.209166 13 H s 303 1.153188 12 H s
71 -1.091175 3 C pz 191 -1.079848 7 C pz
249 -1.045205 9 C pz 187 1.003814 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068587D-01
MO Center= 1.4D+00, 1.5D-01, -7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.988447 8 C s 43 -18.100755 2 C s
213 -14.156241 8 C s 242 12.172921 9 C s
276 -11.306558 10 C px 275 -10.780550 10 C s
184 9.114939 7 C s 248 -8.783954 9 C py
271 -8.180579 10 C s 72 -7.925161 3 C s
Vector 121 Occ=0.000000D+00 E= 6.090842D-01
MO Center= 7.5D-01, 9.9D-03, -4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.847834 2 C pz 217 1.554508 8 C s
162 1.529122 6 C pz 303 1.252336 12 H s
191 -1.206275 7 C pz 158 -1.160472 6 C pz
313 -1.157300 13 H s 274 1.130427 10 C pz
278 -1.046548 10 C pz 314 0.962053 13 H s
Vector 122 Occ=0.000000D+00 E= 6.165568D-01
MO Center= -1.3D+00, -1.1D+00, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.130339 9 C s 72 -19.441028 3 C s
130 -19.085421 5 C s 131 -17.316548 5 C px
43 -13.399000 2 C s 73 -13.063776 3 C px
159 12.054537 6 C s 161 -11.059657 6 C py
74 -10.615145 3 C py 276 -10.193225 10 C px
Vector 123 Occ=0.000000D+00 E= 6.205653D-01
MO Center= 1.1D+00, 2.2D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.612370 8 C s 131 15.880932 5 C px
130 15.787305 5 C s 159 -15.851317 6 C s
275 -14.309591 10 C s 68 12.197633 3 C s
188 -12.143212 7 C s 248 -11.254388 9 C py
242 9.846152 9 C s 276 -8.182683 10 C px
Vector 124 Occ=0.000000D+00 E= 6.278454D-01
MO Center= 5.4D-01, -4.2D-01, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.985452 2 C s 39 13.788441 2 C s
74 12.170816 3 C py 73 11.806142 3 C px
217 -11.341954 8 C s 184 -9.450488 7 C s
130 -8.980108 5 C s 277 -8.504701 10 C py
247 7.722591 9 C px 242 7.309797 9 C s
Vector 125 Occ=0.000000D+00 E= 6.286977D-01
MO Center= 8.2D-02, -2.6D-01, 5.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.745759 2 C s 39 1.908227 2 C s
42 1.892129 2 C pz 74 1.825223 3 C py
73 1.804501 3 C px 159 -1.655194 6 C s
277 -1.325204 10 C py 313 -1.323773 13 H s
71 -1.222849 3 C pz 247 1.147186 9 C px
Vector 126 Occ=0.000000D+00 E= 6.326812D-01
MO Center= 1.3D+00, 2.9D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.623557 2 C s 159 -24.341082 6 C s
217 24.330626 8 C s 131 16.056824 5 C px
188 -15.863483 7 C s 213 -15.369627 8 C s
275 -11.859921 10 C s 39 11.413008 2 C s
74 11.457968 3 C py 246 -11.206493 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396577D-01
MO Center= 1.0D+00, 3.9D-01, -4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.417700 5 C pz 278 -2.968049 10 C pz
162 -2.837119 6 C pz 249 2.573949 9 C pz
220 -2.444894 8 C pz 191 2.395442 7 C pz
129 -1.611396 5 C pz 158 1.510055 6 C pz
216 1.371056 8 C pz 188 1.277354 7 C s
Vector 128 Occ=0.000000D+00 E= 6.423687D-01
MO Center= 1.3D+00, 2.8D-01, -8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.821445 7 C s 219 -16.338235 8 C py
247 -14.652366 9 C px 130 -13.313990 5 C s
246 -11.285759 9 C s 72 -10.850688 3 C s
159 10.501233 6 C s 155 9.091259 6 C s
275 -8.990862 10 C s 277 8.263992 10 C py
Vector 129 Occ=0.000000D+00 E= 6.598859D-01
MO Center= 1.4D-01, -2.3D-01, 2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.622750 2 C s 131 18.487100 5 C px
159 -11.145079 6 C s 74 9.233986 3 C py
68 -9.044569 3 C s 73 8.433210 3 C px
246 -7.514718 9 C s 213 7.415495 8 C s
184 6.817290 7 C s 39 6.763458 2 C s
Vector 130 Occ=0.000000D+00 E= 6.637203D-01
MO Center= 1.2D+00, 3.4D-01, -7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.199494 2 C s 129 -1.163509 5 C pz
46 -1.027017 2 C pz 133 0.892230 5 C pz
71 0.880322 3 C pz 304 -0.705539 12 H s
303 -0.646287 12 H s 42 -0.639231 2 C pz
314 0.623855 13 H s 245 0.575077 9 C pz
Vector 131 Occ=0.000000D+00 E= 6.714097D-01
MO Center= 9.2D-01, 3.3D-01, -1.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.486480 8 C s 130 10.520870 5 C s
188 -5.931919 7 C s 275 -5.407896 10 C s
218 -5.084420 8 C px 131 4.831979 5 C px
159 -4.835831 6 C s 246 -4.298542 9 C s
43 -4.068461 2 C s 72 3.474736 3 C s
Vector 132 Occ=0.000000D+00 E= 6.715791D-01
MO Center= 1.6D+00, 1.1D+00, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.784730 8 C s 130 47.873801 5 C s
188 -27.192214 7 C s 275 -23.325956 10 C s
218 -23.090592 8 C px 43 -22.062688 2 C s
131 20.256820 5 C px 159 -20.224166 6 C s
246 -18.099755 9 C s 72 16.007001 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754470D-01
MO Center= 9.7D-01, 1.4D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.649015 8 C s 246 -13.138353 9 C s
248 -11.759674 9 C py 242 11.389141 9 C s
275 -10.947977 10 C s 184 -9.496836 7 C s
131 8.615630 5 C px 219 -6.840993 8 C py
130 6.680012 5 C s 276 -6.474297 10 C px
Vector 134 Occ=0.000000D+00 E= 6.775694D-01
MO Center= 8.1D-01, 9.0D-01, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.930790 9 C s 43 -22.612715 2 C s
188 -22.596853 7 C s 190 19.500607 7 C py
161 -17.471052 6 C py 248 14.541946 9 C py
132 13.399959 5 C py 74 -13.102112 3 C py
277 -13.081841 10 C py 131 -9.768000 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915289D-01
MO Center= 5.9D-01, 1.7D-01, -1.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.293412 3 C pz 42 -0.862517 2 C pz
129 -0.680814 5 C pz 55 -0.550906 2 C dxz
231 -0.531902 8 C dyz 302 -0.487815 12 H s
312 0.485475 13 H s 200 -0.461511 7 C dxz
274 0.397161 10 C pz 43 0.379798 2 C s
Vector 136 Occ=0.000000D+00 E= 7.073312D-01
MO Center= 2.6D-01, 1.8D-01, 1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.299360 2 C s 74 11.988843 3 C py
271 -8.607713 10 C s 131 8.366465 5 C px
155 8.044292 6 C s 159 -7.994982 6 C s
73 7.372687 3 C px 130 -5.892899 5 C s
126 -5.623725 5 C s 132 -5.585366 5 C py
Vector 137 Occ=0.000000D+00 E= 7.147207D-01
MO Center= 6.0D-01, 1.0D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.767034 9 C s 131 -11.796954 5 C px
126 9.524629 5 C s 39 -9.294411 2 C s
242 -8.229847 9 C s 72 -7.324238 3 C s
43 -7.046660 2 C s 248 6.431400 9 C py
130 -6.194084 5 C s 155 5.964852 6 C s
Vector 138 Occ=0.000000D+00 E= 7.313443D-01
MO Center= -2.9D-01, -2.0D-01, 7.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.363056 3 C s 126 -14.539704 5 C s
39 -10.384574 2 C s 271 10.251763 10 C s
188 -7.989274 7 C s 217 7.428247 8 C s
14 7.320592 1 O s 184 6.498288 7 C s
130 6.419605 5 C s 213 -5.379237 8 C s
Vector 139 Occ=0.000000D+00 E= 7.421509D-01
MO Center= 5.9D-01, 1.6D-01, -1.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.760062 2 C pz 129 1.664015 5 C pz
42 1.575828 2 C pz 133 -1.451335 5 C pz
71 -1.339083 3 C pz 314 -1.244225 13 H s
304 1.227705 12 H s 313 -1.137168 13 H s
278 1.124659 10 C pz 303 1.119824 12 H s
Vector 140 Occ=0.000000D+00 E= 7.666024D-01
MO Center= 7.4D-02, 6.0D-02, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.250661 2 C pz 71 -1.128951 3 C pz
274 -0.735030 10 C pz 187 -0.638481 7 C pz
158 0.533209 6 C pz 313 -0.515461 13 H s
303 0.491379 12 H s 245 0.453363 9 C pz
340 0.449768 15 H pz 55 0.447472 2 C dxz
Vector 141 Occ=0.000000D+00 E= 7.709571D-01
MO Center= 1.6D+00, 5.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.226970 6 C s 184 -14.015760 7 C s
271 13.830909 10 C s 126 -12.791337 5 C s
213 11.583808 8 C s 242 -11.287159 9 C s
218 -5.328770 8 C px 127 -5.133338 5 C px
214 -4.964085 8 C px 275 -4.947023 10 C s
Vector 142 Occ=0.000000D+00 E= 7.789103D-01
MO Center= 1.4D+00, 2.2D-01, -9.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.898231 9 C s 188 -12.950293 7 C s
39 9.493870 2 C s 215 -8.259493 8 C py
217 7.951513 8 C s 242 -7.728409 9 C s
219 7.619920 8 C py 185 7.575538 7 C px
190 7.158074 7 C py 43 -6.637398 2 C s
Vector 143 Occ=0.000000D+00 E= 7.911393D-01
MO Center= 8.5D-01, 2.0D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.028852 8 C s 72 14.364651 3 C s
130 11.201611 5 C s 39 -11.123087 2 C s
188 -10.060268 7 C s 276 8.978367 10 C px
161 7.625914 6 C py 246 -7.284679 9 C s
275 6.821918 10 C s 160 6.657004 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004228D-01
MO Center= -5.2D-01, -2.1D-01, 9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.938664 3 C pz 129 -0.920235 5 C pz
133 0.776995 5 C pz 245 -0.673367 9 C pz
274 0.663232 10 C pz 300 -0.619992 11 H pz
42 -0.615713 2 C pz 84 -0.574499 3 C dxz
289 0.548667 10 C dyz 142 0.539314 5 C dxz
Vector 145 Occ=0.000000D+00 E= 8.108883D-01
MO Center= -3.2D-01, 2.7D-02, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.457882 2 C s 39 9.887165 2 C s
217 7.471603 8 C s 74 -6.789077 3 C py
271 6.444939 10 C s 70 5.654563 3 C py
188 5.677424 7 C s 73 -5.573898 3 C px
185 -4.743130 7 C px 276 -4.659318 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513394D-01
MO Center= -3.6D-02, -3.3D-01, 5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.789153 5 C py 272 -8.968659 10 C px
43 8.792783 2 C s 39 8.140089 2 C s
130 -8.061108 5 C s 155 -7.368686 6 C s
14 -5.650781 1 O s 242 5.527051 9 C s
156 5.372762 6 C px 188 4.833717 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663849D-01
MO Center= 7.4D-01, -6.3D-02, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.331289 8 C s 126 19.451592 5 C s
39 18.239994 2 C s 68 -15.316494 3 C s
43 -9.963116 2 C s 276 -9.940673 10 C px
73 -9.008692 3 C px 74 -8.119777 3 C py
160 -7.121620 6 C px 248 -7.056218 9 C py
Vector 148 Occ=0.000000D+00 E= 9.243202D-01
MO Center= 9.9D-02, -4.4D-01, 3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.138766 5 C pz 274 0.973602 10 C pz
86 0.959186 3 C dyz 278 -0.943212 10 C pz
245 -0.835733 9 C pz 129 -0.778850 5 C pz
84 0.681483 3 C dxz 360 0.645599 17 H pz
158 -0.543933 6 C pz 289 0.544142 10 C dyz
Vector 149 Occ=0.000000D+00 E= 9.338490D-01
MO Center= 1.4D+00, 5.0D-01, -9.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.371147 10 C s 155 -10.010132 6 C s
128 7.871017 5 C py 273 7.639051 10 C py
186 -7.482181 7 C py 157 7.327011 6 C py
244 -5.686391 9 C py 242 -5.183223 9 C s
246 -5.109102 9 C s 184 4.987143 7 C s
Vector 150 Occ=0.000000D+00 E= 9.417978D-01
MO Center= -3.6D-01, -2.7D-01, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.528335 5 C py 155 -11.769114 6 C s
271 11.519499 10 C s 70 -7.362246 3 C py
217 -6.337304 8 C s 246 -5.749578 9 C s
72 5.599300 3 C s 101 5.552244 4 O s
131 4.989716 5 C px 39 -4.820928 2 C s
Vector 151 Occ=0.000000D+00 E= 9.431818D-01
MO Center= 7.3D-01, -4.8D-02, -4.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.368437 5 C py 155 -2.929259 6 C s
271 2.886476 10 C s 70 -1.771147 3 C py
217 -1.542271 8 C s 101 1.386309 4 O s
46 1.332848 2 C pz 246 -1.329808 9 C s
72 1.315547 3 C s 304 1.285604 12 H s
Vector 152 Occ=0.000000D+00 E= 9.564605D-01
MO Center= 1.6D-02, 3.2D-02, 4.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.756703 5 C s 246 -11.826767 9 C s
131 10.469017 5 C px 72 9.611586 3 C s
68 -8.049390 3 C s 188 -7.346834 7 C s
127 -7.113795 5 C px 242 -6.363745 9 C s
271 5.482628 10 C s 69 -5.204131 3 C px
Vector 153 Occ=0.000000D+00 E= 9.839152D-01
MO Center= 1.1D-02, -1.7D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.805451 10 C s 213 8.004691 8 C s
242 -6.882516 9 C s 188 -6.781132 7 C s
126 6.387284 5 C s 128 6.169982 5 C py
39 -5.495731 2 C s 214 -5.388057 8 C px
277 -4.891225 10 C py 132 4.409603 5 C py
Vector 154 Occ=0.000000D+00 E= 9.968347D-01
MO Center= -3.6D-01, -7.0D-01, 5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.187943 2 C pz 71 -1.243010 3 C pz
129 0.924941 5 C pz 158 -0.911103 6 C pz
187 0.889106 7 C pz 303 0.882165 12 H s
245 0.874542 9 C pz 313 -0.875604 13 H s
216 -0.853088 8 C pz 86 0.789402 3 C dyz
Vector 155 Occ=0.000000D+00 E= 1.003547D+00
MO Center= 1.7D-01, -2.4D-02, 4.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.431305 5 C px 43 6.335609 2 C s
39 6.194845 2 C s 68 -5.924704 3 C s
242 5.829676 9 C s 132 5.768214 5 C py
213 -5.053824 8 C s 155 -4.633765 6 C s
188 -4.235849 7 C s 276 4.136851 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007738D+00
MO Center= 9.3D-01, 2.6D-01, -5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.898715 5 C pz 158 -1.338709 6 C pz
216 1.268049 8 C pz 287 1.027936 10 C dxz
245 -0.973286 9 C pz 200 -0.935005 7 C dxz
173 0.866587 6 C dyz 71 -0.628724 3 C pz
55 -0.625463 2 C dxz 260 -0.624554 9 C dyz
Vector 157 Occ=0.000000D+00 E= 1.038634D+00
MO Center= 9.5D-01, 9.5D-01, 1.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.455531 2 C s 43 4.227062 2 C s
128 -4.051488 5 C py 70 3.532063 3 C py
127 3.307101 5 C px 155 3.228741 6 C s
271 -3.195651 10 C s 72 2.805654 3 C s
246 -2.810260 9 C s 73 2.607111 3 C px
Vector 158 Occ=0.000000D+00 E= 1.038713D+00
MO Center= -1.2D+00, -2.6D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.673190 2 C s 43 10.072524 2 C s
128 -9.713328 5 C py 70 8.458362 3 C py
127 7.995871 5 C px 155 7.663535 6 C s
271 -7.701148 10 C s 72 7.017758 3 C s
246 -7.037259 9 C s 73 6.286753 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056773D+00
MO Center= 9.0D-01, -3.9D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.816264 10 C pz 245 1.765529 9 C pz
129 1.417726 5 C pz 216 -1.166179 8 C pz
231 0.927190 8 C dyz 370 0.873721 18 H pz
171 0.772842 6 C dxz 158 -0.746406 6 C pz
142 0.677553 5 C dxz 249 -0.651415 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.074907D+00
MO Center= -3.7D-01, -5.5D-01, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.169907 5 C s 155 -3.801415 6 C s
43 3.715231 2 C s 68 -3.638430 3 C s
39 2.947637 2 C s 213 -2.922645 8 C s
130 -2.096779 5 C s 271 -2.009707 10 C s
72 -1.961917 3 C s 42 -1.770708 2 C pz
Vector 161 Occ=0.000000D+00 E= 1.075103D+00
MO Center= 3.3D-01, 1.0D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.949967 5 C s 155 -9.772830 6 C s
43 9.613346 2 C s 68 -8.630577 3 C s
213 -7.371692 8 C s 39 7.134021 2 C s
130 -5.880588 5 C s 72 -5.469991 3 C s
271 -4.926947 10 C s 159 -4.234763 6 C s
Vector 162 Occ=0.000000D+00 E= 1.078880D+00
MO Center= -8.3D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.962286 5 C s 72 19.793564 3 C s
242 -14.979550 9 C s 246 -14.374432 9 C s
188 -13.210967 7 C s 184 -11.579599 7 C s
213 10.241102 8 C s 155 9.101166 6 C s
271 8.752343 10 C s 161 8.702382 6 C py
Vector 163 Occ=0.000000D+00 E= 1.099936D+00
MO Center= 1.0D+00, -8.5D-02, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.565559 10 C s 155 9.773408 6 C s
128 -8.120803 5 C py 72 6.805955 3 C s
242 6.598645 9 C s 217 -5.309415 8 C s
130 5.000279 5 C s 184 -4.643358 7 C s
157 -4.276727 6 C py 70 4.242992 3 C py
Vector 164 Occ=0.000000D+00 E= 1.105071D+00
MO Center= -7.0D-01, -2.4D-01, 9.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.152892 2 C s 127 11.618383 5 C px
68 10.803767 3 C s 126 -10.049436 5 C s
39 8.992527 2 C s 131 9.004859 5 C px
69 8.376747 3 C px 14 -6.612755 1 O s
271 -5.980636 10 C s 74 4.650695 3 C py
Vector 165 Occ=0.000000D+00 E= 1.106983D+00
MO Center= 4.7D-01, 1.5D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.026842 2 C s 127 1.751188 5 C px
271 -1.444621 10 C s 39 1.427434 2 C s
131 1.411641 5 C px 68 1.382546 3 C s
260 -1.179633 9 C dyz 75 -1.135771 3 C pz
126 -1.124558 5 C s 69 1.065275 3 C px
Vector 166 Occ=0.000000D+00 E= 1.121419D+00
MO Center= -6.8D-01, 4.7D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.715577 10 C s 127 -19.583781 5 C px
155 19.145018 6 C s 68 -16.624232 3 C s
213 16.292141 8 C s 242 -16.255237 9 C s
43 -15.256434 2 C s 184 -13.458135 7 C s
74 -11.844359 3 C py 246 11.834673 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126447D+00
MO Center= -9.7D-01, 3.7D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.091383 3 C pz 100 1.701144 4 O pz
46 -1.583692 2 C pz 104 -1.523238 4 O pz
55 -1.255492 2 C dxz 84 1.149659 3 C dxz
133 -1.107750 5 C pz 314 0.842587 13 H s
304 -0.824171 12 H s 229 0.751376 8 C dxz
Vector 168 Occ=0.000000D+00 E= 1.135656D+00
MO Center= 3.1D-01, 3.6D-02, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.535305 9 C s 126 23.590719 5 C s
155 -23.368320 6 C s 184 23.095998 7 C s
213 -21.085767 8 C s 271 -14.423882 10 C s
217 -10.706419 8 C s 186 -10.496532 7 C py
214 10.316239 8 C px 243 -8.056860 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151530D+00
MO Center= -1.2D+00, -3.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.779006 5 C pz 304 -1.487530 12 H s
46 -1.401553 2 C pz 129 -1.338990 5 C pz
314 1.323131 13 H s 13 -1.206814 1 O pz
43 1.152179 2 C s 100 -1.070395 4 O pz
162 -0.967524 6 C pz 274 0.965669 10 C pz
Vector 170 Occ=0.000000D+00 E= 1.153778D+00
MO Center= -1.2D+00, -6.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.880937 2 C s 184 -19.620703 7 C s
213 18.492799 8 C s 155 18.188737 6 C s
242 -16.529843 9 C s 271 15.784781 10 C s
130 -14.422360 5 C s 126 -11.926976 5 C s
127 -8.620929 5 C px 186 8.555303 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162675D+00
MO Center= -1.8D-01, 7.0D-02, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.219317 10 C s 126 -14.995434 5 C s
184 -13.434549 7 C s 68 11.736822 3 C s
155 10.783450 6 C s 242 -10.373634 9 C s
213 9.150437 8 C s 273 8.259725 10 C py
217 -8.107611 8 C s 188 7.242187 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175116D+00
MO Center= 1.0D+00, -3.6D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.763789 8 C s 43 -10.824806 2 C s
276 -8.223670 10 C px 74 -7.854261 3 C py
73 -7.077725 3 C px 275 -7.031558 10 C s
155 -6.995481 6 C s 72 -6.595967 3 C s
242 5.951394 9 C s 184 -5.389944 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179491D+00
MO Center= -8.2D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.070118 5 C s 271 -18.616352 10 C s
184 16.383756 7 C s 155 -14.329863 6 C s
213 -14.378297 8 C s 39 -12.730575 2 C s
127 10.402577 5 C px 242 10.047248 9 C s
273 -9.020328 10 C py 186 -6.431022 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203445D+00
MO Center= 3.2D-01, 4.6D-01, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.983119 7 C s 271 -17.056137 10 C s
127 13.034079 5 C px 130 12.795150 5 C s
68 12.700094 3 C s 242 12.711014 9 C s
155 -11.550319 6 C s 188 -10.834398 7 C s
156 -9.598405 6 C px 72 8.529541 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219936D+00
MO Center= -1.5D+00, -9.5D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.007754 2 C pz 57 2.375076 2 C dyz
314 -2.051431 13 H s 304 2.019304 12 H s
13 1.559655 1 O pz 302 -1.268688 12 H s
312 1.257366 13 H s 75 -1.157750 3 C pz
17 -1.100937 1 O pz 303 1.073711 12 H s
Vector 176 Occ=0.000000D+00 E= 1.222030D+00
MO Center= -6.4D-02, 4.1D-01, 5.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.876953 9 C s 155 10.558520 6 C s
217 -9.033150 8 C s 130 -8.859176 5 C s
126 8.109255 5 C s 68 -7.935721 3 C s
184 7.905156 7 C s 128 -7.325248 5 C py
213 -7.106315 8 C s 219 6.969072 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225127D+00
MO Center= 4.2D-01, -7.6D-02, -7.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.871576 8 C s 126 -18.031391 5 C s
242 -10.748578 9 C s 43 10.660519 2 C s
244 -7.720375 9 C py 184 -6.924941 7 C s
214 -6.609771 8 C px 155 6.146100 6 C s
186 5.403544 7 C py 271 5.405271 10 C s
Vector 178 Occ=0.000000D+00 E= 1.246539D+00
MO Center= -3.6D-01, -5.5D-01, 7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.537352 2 C dxz 42 1.508939 2 C pz
57 1.441609 2 C dyz 200 -1.397265 7 C dxz
287 -1.175203 10 C dxz 86 0.989794 3 C dyz
46 -0.873462 2 C pz 231 0.849962 8 C dyz
84 0.638139 3 C dxz 144 0.578252 5 C dyz
Vector 179 Occ=0.000000D+00 E= 1.254919D+00
MO Center= 7.4D-02, -1.5D-02, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.788815 2 C s 246 8.374111 9 C s
68 7.890541 3 C s 159 -6.708851 6 C s
72 -6.659519 3 C s 189 -6.661826 7 C px
217 6.392916 8 C s 219 6.089607 8 C py
242 -5.996074 9 C s 74 5.792009 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258256D+00
MO Center= -2.6D-01, -7.7D-02, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.996807 8 C s 184 -8.305141 7 C s
43 8.262094 2 C s 39 7.971289 2 C s
68 7.801541 3 C s 275 -6.658526 10 C s
131 6.391466 5 C px 159 -5.670860 6 C s
242 -5.612268 9 C s 156 4.808875 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286840D+00
MO Center= 7.4D-01, 2.2D-01, -2.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.938234 5 C s 43 10.808825 2 C s
217 -9.639660 8 C s 271 -8.582668 10 C s
68 -7.842010 3 C s 74 7.039696 3 C py
246 -6.946296 9 C s 242 6.756648 9 C s
73 6.136251 3 C px 188 5.930968 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290102D+00
MO Center= 6.7D-01, 6.6D-02, -2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.605362 2 C pz 42 1.471214 2 C pz
144 1.461526 5 C dyz 231 1.413419 8 C dyz
171 1.341061 6 C dxz 260 1.268286 9 C dyz
314 1.264564 13 H s 304 -1.201073 12 H s
258 1.192733 9 C dxz 302 1.105495 12 H s
Vector 183 Occ=0.000000D+00 E= 1.300248D+00
MO Center= 3.4D-01, 3.6D-01, 1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.686158 5 C s 271 -17.541525 10 C s
68 14.011149 3 C s 217 -12.518990 8 C s
155 -9.661462 6 C s 159 9.297887 6 C s
242 6.896798 9 C s 275 6.915655 10 C s
127 6.409456 5 C px 273 -6.389043 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316366D+00
MO Center= 1.1D+00, 5.7D-02, -6.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.658431 2 C s 43 6.471060 2 C s
97 -6.484433 4 O s 70 4.942896 3 C py
242 -4.336177 9 C s 128 -3.980380 5 C py
217 3.880441 8 C s 69 -3.548207 3 C px
68 -3.450845 3 C s 159 -3.207848 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333863D+00
MO Center= 1.6D-01, 2.1D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.312417 2 C pz 55 1.573013 2 C dxz
231 -1.474393 8 C dyz 86 1.344028 3 C dyz
173 1.319003 6 C dyz 71 -1.231472 3 C pz
200 1.217224 7 C dxz 287 1.212677 10 C dxz
312 -1.112011 13 H s 129 1.057952 5 C pz
Vector 186 Occ=0.000000D+00 E= 1.336258D+00
MO Center= 1.7D+00, 1.4D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.611376 5 C s 242 11.198671 9 C s
246 -8.979606 9 C s 271 -8.788933 10 C s
72 8.519911 3 C s 131 8.532101 5 C px
189 4.352161 7 C px 277 -4.200381 10 C py
188 -4.150696 7 C s 155 -3.596627 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339448D+00
MO Center= 8.7D-01, 4.3D-01, -4.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.220223 9 C s 242 -10.136576 9 C s
215 -9.240786 8 C py 188 -9.159113 7 C s
271 -8.689556 10 C s 43 -7.642615 2 C s
217 6.908372 8 C s 244 -6.688728 9 C py
68 6.559617 3 C s 73 -6.075276 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347497D+00
MO Center= 8.1D-01, 1.2D-01, -3.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.094775 2 C s 155 -11.490295 6 C s
242 -11.219487 9 C s 217 -10.541051 8 C s
271 9.404862 10 C s 213 9.134869 8 C s
131 8.718212 5 C px 72 8.133584 3 C s
276 7.992402 10 C px 246 -6.845803 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362552D+00
MO Center= 9.2D-01, 4.1D-01, -5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.110036 6 C s 184 -12.960215 7 C s
43 11.092649 2 C s 242 10.637627 9 C s
185 10.118587 7 C px 272 -8.893947 10 C px
156 8.446576 6 C px 243 -8.218618 9 C px
215 -7.482567 8 C py 126 -7.237870 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373795D+00
MO Center= 1.2D+00, 3.6D-01, -7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.103366 10 C dyz 202 1.918025 7 C dyz
42 1.392800 2 C pz 171 1.321928 6 C dxz
200 1.277838 7 C dxz 258 -1.153360 9 C dxz
142 0.966627 5 C dxz 302 0.947288 12 H s
312 -0.929698 13 H s 229 -0.818083 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383168D+00
MO Center= 9.8D-01, 2.1D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 2.070489 8 C dxz 142 -1.707992 5 C dxz
258 -1.521763 9 C dxz 84 -1.125263 3 C dxz
260 1.092798 9 C dyz 173 -1.047633 6 C dyz
55 1.015844 2 C dxz 71 -0.942770 3 C pz
144 -0.946235 5 C dyz 42 0.931273 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.384040D+00
MO Center= 9.9D-01, 2.3D-01, -5.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.905166 7 C s 242 8.800963 9 C s
217 8.582665 8 C s 126 -7.303156 5 C s
213 -6.834989 8 C s 214 5.066141 8 C px
246 -4.567129 9 C s 275 -4.454906 10 C s
271 -4.390488 10 C s 130 3.980085 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400051D+00
MO Center= 4.1D-01, 4.3D-01, 4.6D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.861398 5 C s 155 -8.877965 6 C s
213 -8.738080 8 C s 68 -7.371280 3 C s
188 -7.403874 7 C s 271 6.958537 10 C s
157 6.199533 6 C py 186 -4.685040 7 C py
247 4.152865 9 C px 70 3.742327 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408230D+00
MO Center= 3.7D-01, 1.1D-01, 7.9D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.114907 7 C s 155 -8.208381 6 C s
246 8.195809 9 C s 97 -7.070198 4 O s
69 -6.812224 3 C px 68 6.717648 3 C s
242 6.436283 9 C s 213 -6.378773 8 C s
219 5.666717 8 C py 189 -5.073165 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417395D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.984154 8 C s 184 -16.578774 7 C s
271 15.445596 10 C s 242 -14.954174 9 C s
246 7.420913 9 C s 128 6.341028 5 C py
161 -6.310950 6 C py 72 -6.019038 3 C s
214 -5.942381 8 C px 244 -5.886442 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428549D+00
MO Center= -2.3D-01, -2.4D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.687837 6 C s 43 13.009967 2 C s
242 -9.165735 9 C s 130 -8.862057 5 C s
213 8.876347 8 C s 70 7.518163 3 C py
97 -6.680917 4 O s 184 -6.646452 7 C s
74 6.376261 3 C py 73 6.177110 3 C px
Vector 197 Occ=0.000000D+00 E= 1.435783D+00
MO Center= -1.4D+00, -1.7D+00, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.278030 2 C pz 302 3.382090 12 H s
312 -3.364847 13 H s 313 -2.947865 13 H s
303 2.911110 12 H s 57 -2.603711 2 C dyz
55 2.322671 2 C dxz 38 2.014053 2 C pz
310 1.793980 12 H pz 128 -1.618832 5 C py
Vector 198 Occ=0.000000D+00 E= 1.438699D+00
MO Center= 1.1D-02, 9.2D-02, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.239628 5 C py 157 12.924714 6 C py
155 -12.834415 6 C s 272 -11.877304 10 C px
184 9.189878 7 C s 185 8.606076 7 C px
215 -8.531541 8 C py 243 -7.506259 9 C px
126 7.015218 5 C s 156 6.809674 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487150D+00
MO Center= 6.5D-01, -1.5D-01, -2.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.445748 5 C s 271 -17.100927 10 C s
155 -14.135801 6 C s 68 -11.620878 3 C s
184 10.450597 7 C s 242 10.476213 9 C s
217 -8.346316 8 C s 273 -6.986583 10 C py
130 -5.974161 5 C s 275 5.788304 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494179D+00
MO Center= -2.2D-01, -2.5D-01, 6.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.692020 10 C s 130 13.170011 5 C s
126 -12.677520 5 C s 188 -11.906377 7 C s
242 -10.973110 9 C s 155 10.823426 6 C s
213 10.555316 8 C s 217 10.322920 8 C s
68 8.504652 3 C s 131 8.054774 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511218D+00
MO Center= -1.2D+00, -1.2D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.094568 5 C s 39 15.024486 2 C s
43 14.749283 2 C s 271 -11.491232 10 C s
155 -10.341880 6 C s 184 9.780253 7 C s
217 9.130982 8 C s 242 8.219909 9 C s
68 -7.853284 3 C s 213 -6.183040 8 C s
Vector 202 Occ=0.000000D+00 E= 1.531820D+00
MO Center= 6.2D-02, 4.4D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.330247 7 C s 155 11.927914 6 C s
184 -11.863085 7 C s 213 8.525198 8 C s
246 -8.523276 9 C s 190 -6.807063 7 C py
248 -6.492884 9 C py 277 6.029269 10 C py
132 -5.607933 5 C py 159 5.538544 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537183D+00
MO Center= 1.9D+00, 3.8D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.515239 8 C s 130 25.537913 5 C s
275 -16.332055 10 C s 159 -14.943151 6 C s
188 -13.070156 7 C s 131 12.851391 5 C px
246 -12.631665 9 C s 218 -12.264798 8 C px
213 -10.941111 8 C s 248 -9.604812 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544628D+00
MO Center= -5.1D-02, -7.0D-01, 4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.224956 9 C s 271 -13.645829 10 C s
213 -12.178222 8 C s 155 -12.103244 6 C s
126 10.484978 5 C s 184 8.795531 7 C s
128 7.523365 5 C py 39 6.682865 2 C s
97 5.778713 4 O s 70 -5.333802 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567524D+00
MO Center= 1.2D+00, 5.5D-01, -8.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.228696 7 C dyz 229 -2.177239 8 C dxz
289 2.139536 10 C dyz 260 -2.019465 9 C dyz
142 -1.959303 5 C dxz 171 1.808467 6 C dxz
133 1.601028 5 C pz 278 -1.461693 10 C pz
162 -1.445014 6 C pz 191 1.399415 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.574741D+00
MO Center= 6.7D-01, 3.9D-01, -1.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.635108 6 C s 43 15.252412 2 C s
246 -12.887180 9 C s 184 -11.404533 7 C s
188 10.409790 7 C s 190 -10.038708 7 C py
74 9.673176 3 C py 271 -9.256141 10 C s
217 -8.539293 8 C s 161 8.219343 6 C py
Vector 207 Occ=0.000000D+00 E= 1.602109D+00
MO Center= -8.6D-01, -6.9D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.878103 2 C s 271 12.439502 10 C s
128 10.681821 5 C py 126 -10.442103 5 C s
131 9.351382 5 C px 73 7.263009 3 C px
159 -6.778238 6 C s 272 -6.071333 10 C px
74 5.817926 3 C py 246 -5.243005 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604305D+00
MO Center= 1.1D+00, 4.1D-01, -4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.180126 2 C s 144 3.053924 5 C dyz
287 -2.785123 10 C dxz 231 -2.398153 8 C dyz
173 2.303419 6 C dyz 200 2.269881 7 C dxz
258 -2.084480 9 C dxz 271 2.078331 10 C s
128 1.852674 5 C py 126 -1.769154 5 C s
Vector 209 Occ=0.000000D+00 E= 1.643371D+00
MO Center= -1.6D+00, -8.5D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.673838 2 C s 68 -12.876610 3 C s
126 12.805987 5 C s 217 10.897723 8 C s
35 -8.133679 2 C s 130 7.428778 5 C s
43 -6.335596 2 C s 155 -6.236262 6 C s
97 -6.060525 4 O s 58 -5.930916 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694451D+00
MO Center= 3.1D-01, 5.6D-02, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.421613 2 C s 126 -6.345762 5 C s
188 -5.272053 7 C s 130 4.694805 5 C s
218 -4.486256 8 C px 277 -4.386912 10 C py
155 4.252292 6 C s 69 4.000426 3 C px
72 3.668157 3 C s 159 -3.617606 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702664D+00
MO Center= 7.8D-02, 1.3D-01, 3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.616373 5 C s 43 -12.379169 2 C s
130 8.014067 5 C s 68 -7.951467 3 C s
69 -7.331442 3 C px 271 -7.104442 10 C s
155 -7.016326 6 C s 184 6.826742 7 C s
242 6.002902 9 C s 213 -5.883833 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742404D+00
MO Center= 1.3D+00, 4.1D-01, -8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.872410 7 C s 246 3.714440 9 C s
39 3.587988 2 C s 219 3.559521 8 C py
247 3.099614 9 C px 43 2.936868 2 C s
242 2.840688 9 C s 352 -2.848118 17 H s
189 -2.820167 7 C px 362 -2.830222 18 H s
Vector 213 Occ=0.000000D+00 E= 1.783627D+00
MO Center= 1.4D-01, -4.9D-01, 3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.326475 2 C s 271 -10.602066 10 C s
127 6.304630 5 C px 126 6.069816 5 C s
242 5.749700 9 C s 128 -5.208300 5 C py
70 4.907107 3 C py 273 -4.783807 10 C py
68 -3.559317 3 C s 35 -3.283568 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800619D+00
MO Center= -2.0D+00, -1.5D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.732817 5 C dxz 86 1.376045 3 C dyz
84 1.270421 3 C dxz 113 -1.198754 4 O dxz
289 -1.137408 10 C dyz 57 1.036807 2 C dyz
28 0.983000 1 O dyz 171 -0.766510 6 C dxz
115 -0.750471 4 O dyz 260 0.595262 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.877009D+00
MO Center= 1.5D+00, 7.5D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.497717 2 C s 43 4.894984 2 C s
246 -4.577228 9 C s 185 3.867214 7 C px
215 -3.791854 8 C py 128 3.615370 5 C py
199 3.448163 7 C dxy 69 3.358618 3 C px
131 3.253088 5 C px 141 -3.266413 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.895871D+00
MO Center= -2.2D+00, -8.6D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.559785 2 C dyz 84 1.783091 3 C dxz
142 1.541616 5 C dxz 302 -1.486893 12 H s
312 1.492191 13 H s 28 -1.385413 1 O dyz
115 -1.013819 4 O dyz 86 0.968933 3 C dyz
42 -0.948051 2 C pz 304 0.931176 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924498D+00
MO Center= -6.1D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.662726 2 C s 155 -8.208662 6 C s
184 7.064824 7 C s 170 -5.527335 6 C dxy
127 4.875480 5 C px 213 -4.665131 8 C s
156 -3.872270 6 C px 199 -3.867527 7 C dxy
35 -3.812616 2 C s 69 3.823010 3 C px
Vector 218 Occ=0.000000D+00 E= 1.963997D+00
MO Center= -2.2D+00, -7.3D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.728419 2 C dxz 86 -1.288568 3 C dyz
26 1.157472 1 O dxz 28 1.071291 1 O dyz
144 1.060239 5 C dyz 13 0.961929 1 O pz
57 -0.921471 2 C dyz 115 -0.911764 4 O dyz
113 0.904266 4 O dxz 100 0.661711 4 O pz
Vector 219 Occ=0.000000D+00 E= 1.982502D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.529599 8 C s 213 6.452961 8 C s
242 -4.524864 9 C s 257 -4.078874 9 C dxy
228 -3.974045 8 C dxy 244 -3.130933 9 C py
275 -3.120696 10 C s 230 2.853688 8 C dyy
72 -2.813271 3 C s 155 -2.382453 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999419D+00
MO Center= 1.9D+00, 7.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.211219 7 C s 39 -4.487348 2 C s
43 -4.317952 2 C s 198 3.535273 7 C dxx
286 -3.441271 10 C dxy 213 -3.413262 8 C s
155 -3.353338 6 C s 159 3.037457 6 C s
217 -3.016493 8 C s 230 -2.839661 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.038164D+00
MO Center= 9.0D-01, 1.4D-01, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.858307 9 C s 184 7.951002 7 C s
213 -7.412314 8 C s 271 -7.145396 10 C s
155 -6.870592 6 C s 126 5.350791 5 C s
257 5.288382 9 C dxy 286 4.818639 10 C dxy
127 4.289125 5 C px 214 3.949635 8 C px
Vector 222 Occ=0.000000D+00 E= 2.095996D+00
MO Center= 3.3D-01, 1.5D-01, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.625719 9 C s 213 -6.963282 8 C s
267 -6.833350 10 C s 184 6.693002 7 C s
39 -6.639221 2 C s 68 6.464125 3 C s
140 6.421622 5 C dxx 151 -6.016349 6 C s
169 -5.993199 6 C dxx 217 -5.708632 8 C s
Vector 223 Occ=0.000000D+00 E= 2.142587D+00
MO Center= -1.2D+00, -3.4D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.452109 5 C dxy 43 -4.760272 2 C s
83 4.169687 3 C dxy 170 3.400222 6 C dxy
69 -3.298014 3 C px 362 3.257871 18 H s
292 -2.831554 11 H s 288 -2.811527 10 C dyy
246 2.509656 9 C s 151 -2.305691 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155129D+00
MO Center= -2.2D+00, -8.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.944343 2 C dxz 84 -1.691293 3 C dxz
26 1.619480 1 O dxz 86 1.597241 3 C dyz
302 1.559319 12 H s 312 -1.564354 13 H s
115 1.087739 4 O dyz 113 -0.991212 4 O dxz
100 -0.961368 4 O pz 144 -0.874778 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211032D+00
MO Center= 2.9D-02, -1.8D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.775147 6 C dxy 155 7.350194 6 C s
126 -6.867500 5 C s 184 -5.950465 7 C s
143 -5.631229 5 C dyy 322 5.546430 14 H s
43 -5.118730 2 C s 285 5.130660 10 C dxx
271 4.989583 10 C s 10 -4.654028 1 O s
Vector 226 Occ=0.000000D+00 E= 2.233618D+00
MO Center= -1.8D+00, -9.5D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.816114 2 C s 130 -7.545391 5 C s
217 -5.654524 8 C s 10 -5.577484 1 O s
74 5.428510 3 C py 288 4.622852 10 C dyy
362 -4.636719 18 H s 271 -4.427132 10 C s
140 -4.077144 5 C dxx 170 -4.083325 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288623D+00
MO Center= 8.0D-01, 5.4D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.681524 7 C dyy 332 -11.292356 15 H s
184 -9.215007 7 C s 227 -8.773193 8 C dxx
180 8.317380 7 C s 342 8.137075 16 H s
322 7.524370 14 H s 170 7.017932 6 C dxy
213 6.681342 8 C s 209 -5.993733 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306343D+00
MO Center= 9.6D-01, -1.8D-01, -5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.393719 9 C dxy 352 13.478319 17 H s
242 12.594843 9 C s 213 -12.484575 8 C s
227 12.150439 8 C dxx 342 -12.117091 16 H s
362 -9.118315 18 H s 288 8.694306 10 C dyy
238 -8.438575 9 C s 271 -8.262673 10 C s
Vector 229 Occ=0.000000D+00 E= 2.367988D+00
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.239335 8 C s 217 -7.250285 8 C s
170 6.755853 6 C dxy 257 -6.505286 9 C dxy
39 -6.464337 2 C s 332 -6.433218 15 H s
126 -6.354943 5 C s 201 6.323272 7 C dyy
184 -6.144340 7 C s 342 6.132087 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432520D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.818307 1 O s 39 -7.260679 2 C s
292 -6.373329 11 H s 271 6.312010 10 C s
257 -5.571108 9 C dxy 352 -4.779293 17 H s
288 -4.614710 10 C dyy 362 4.433155 18 H s
70 -4.391974 3 C py 83 -4.263582 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603159D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.641720 4 O s 70 -6.584830 3 C py
271 5.514355 10 C s 128 5.015005 5 C py
101 4.622353 4 O s 69 4.583785 3 C px
98 4.360068 4 O px 68 -4.066949 3 C s
99 -3.338014 4 O py 64 -3.018197 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611223D+00
MO Center= 4.3D-01, -9.0D-02, -1.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.518382 12 H s 312 -1.525202 13 H s
42 1.067475 2 C pz 133 0.745200 5 C pz
97 0.693523 4 O s 125 0.659538 5 C pz
121 -0.583813 5 C pz 301 -0.584492 12 H s
311 0.574615 13 H s 154 0.557053 6 C pz
Vector 233 Occ=0.000000D+00 E= 2.633510D+00
MO Center= -1.4D+00, 3.6D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.459355 2 C s 74 8.415179 3 C py
141 -6.063099 5 C dxy 97 -5.831623 4 O s
170 -5.848341 6 C dxy 73 5.557401 3 C px
130 -4.994625 5 C s 322 -4.650840 14 H s
82 4.349248 3 C dxx 332 4.368843 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656654D+00
MO Center= 4.5D-01, -3.5D-01, -7.7D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.830149 13 H s 302 1.785566 12 H s
46 -1.389844 2 C pz 42 1.205513 2 C pz
304 -1.070701 12 H s 314 1.065822 13 H s
311 0.702041 13 H s 301 -0.695485 12 H s
183 -0.645085 7 C pz 38 0.605326 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.771920D+00
MO Center= -1.5D+00, -7.4D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.572475 8 C s 246 -6.315919 9 C s
72 6.191028 3 C s 276 4.830553 10 C px
130 3.879638 5 C s 160 3.590854 6 C px
131 3.480585 5 C px 188 -3.415400 7 C s
73 3.283420 3 C px 161 3.281797 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782460D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181471 7 C pz 241 -1.181788 9 C pz
179 -0.875550 7 C pz 237 0.875689 9 C pz
231 -0.712843 8 C dyz 287 0.413606 10 C dxz
144 -0.370202 5 C dyz 171 -0.362444 6 C dxz
154 0.340539 6 C pz 187 -0.327195 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790401D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375946 8 C pz 208 -1.008655 8 C pz
270 -0.760120 10 C pz 154 -0.711105 6 C pz
46 -0.570064 2 C pz 266 0.559168 10 C pz
200 -0.542035 7 C dxz 304 -0.540930 12 H s
314 0.533941 13 H s 150 0.524169 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817306D+00
MO Center= 1.4D+00, 4.0D-01, -9.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.205454 2 C s 68 5.085688 3 C s
127 4.683237 5 C px 126 -4.482151 5 C s
352 -3.809274 17 H s 332 -3.213207 15 H s
131 3.106482 5 C px 69 3.064325 3 C px
246 -2.537840 9 C s 39 2.164365 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826799D+00
MO Center= -1.8D-01, -4.0D-01, 5.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.104652 3 C pz 57 -0.866896 2 C dyz
84 -0.843769 3 C dxz 270 0.810153 10 C pz
63 -0.728444 3 C pz 125 0.724499 5 C pz
302 -0.694705 12 H s 312 0.658781 13 H s
314 -0.617463 13 H s 266 -0.595262 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855752D+00
MO Center= 4.2D-01, 3.4D-01, 3.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.099527 6 C pz 270 -0.870214 10 C pz
84 -0.843386 3 C dxz 144 -0.825866 5 C dyz
312 0.804948 13 H s 302 -0.800020 12 H s
150 -0.779305 6 C pz 75 -0.680746 3 C pz
133 0.675906 5 C pz 46 0.668160 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895545D+00
MO Center= 1.1D+00, 3.5D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.152957 7 C s 43 3.801203 2 C s
362 -3.617682 18 H s 322 3.099597 14 H s
332 3.002205 15 H s 246 -2.687706 9 C s
352 -2.551446 17 H s 273 -2.246866 10 C py
130 -2.005806 5 C s 219 -1.810607 8 C py
Vector 242 Occ=0.000000D+00 E= 2.901924D+00
MO Center= 2.1D-01, 2.6D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202344 3 C pz 125 -0.978863 5 C pz
63 -0.808769 3 C pz 71 -0.685762 3 C pz
121 0.682296 5 C pz 42 0.610211 2 C pz
302 0.587631 12 H s 312 -0.572821 13 H s
129 0.553863 5 C pz 133 -0.486016 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987392D+00
MO Center= 1.2D+00, 3.7D-01, -7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.526161 2 C s 271 -4.497507 10 C s
342 4.436220 16 H s 126 3.761145 5 C s
213 3.778071 8 C s 214 -3.768254 8 C px
127 3.616643 5 C px 273 -3.476661 10 C py
155 -3.264730 6 C s 217 3.186684 8 C s
Vector 244 Occ=0.000000D+00 E= 3.011140D+00
MO Center= 7.1D-01, 1.3D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.114958 10 C s 43 -4.313837 2 C s
242 -4.313320 9 C s 97 3.296983 4 O s
352 -2.508253 17 H s 68 -2.403913 3 C s
288 -2.354179 10 C dyy 213 2.262724 8 C s
362 2.188642 18 H s 140 2.023959 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054921D+00
MO Center= 1.0D+00, 3.6D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.233019 2 C pz 312 -1.022813 13 H s
302 0.992593 12 H s 71 -0.796495 3 C pz
67 0.700516 3 C pz 254 0.589469 9 C dyz
165 0.580949 6 C dxz 223 -0.577342 8 C dxz
196 -0.560449 7 C dyz 171 -0.546136 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057285D+00
MO Center= 1.1D+00, 2.7D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.759319 10 C dxz 252 -0.678700 9 C dxz
194 0.659524 7 C dxz 225 0.659282 8 C dyz
144 -0.588812 5 C dyz 138 0.562383 5 C dyz
167 -0.536552 6 C dyz 165 -0.482174 6 C dxz
55 0.441628 2 C dxz 200 -0.392740 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063246D+00
MO Center= 1.1D+00, 4.2D-01, -6.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.050909 6 C s 184 -5.623247 7 C s
242 4.937055 9 C s 322 4.466348 14 H s
332 -3.933442 15 H s 186 3.817328 7 C py
352 3.559914 17 H s 157 -3.265872 6 C py
271 -3.109003 10 C s 97 3.088003 4 O s
Vector 248 Occ=0.000000D+00 E= 3.068270D+00
MO Center= 9.2D-02, -9.9D-02, 3.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.792419 6 C s 68 2.633721 3 C s
126 2.433669 5 C s 362 -2.372243 18 H s
127 2.303469 5 C px 288 2.206505 10 C dyy
140 -2.002939 5 C dxx 267 1.985136 10 C s
85 1.840201 3 C dyy 73 -1.751363 3 C px
Vector 249 Occ=0.000000D+00 E= 3.108079D+00
MO Center= -3.5D-01, -4.9D-02, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.644898 2 C s 97 4.322761 4 O s
213 3.619375 8 C s 39 3.408283 2 C s
342 3.124345 16 H s 74 2.950972 3 C py
352 -2.918476 17 H s 101 -2.743482 4 O s
214 -2.686040 8 C px 159 -2.596842 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130842D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926303 5 C pz 212 -0.887771 8 C pz
270 -0.851540 10 C pz 241 0.831224 9 C pz
183 0.819157 7 C pz 202 -0.813961 7 C dyz
154 -0.783148 6 C pz 289 -0.760848 10 C dyz
229 0.694412 8 C dxz 260 0.670594 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169522D+00
MO Center= 7.4D-01, 1.7D-01, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.567111 10 C s 184 -4.018202 7 C s
127 -3.785769 5 C px 43 3.317770 2 C s
242 -3.235715 9 C s 69 -3.192627 3 C px
10 2.633665 1 O s 39 -2.539097 2 C s
130 -2.359117 5 C s 14 -2.116338 1 O s
Vector 252 Occ=0.000000D+00 E= 3.185103D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.785642 2 C dyz 302 -1.707881 12 H s
312 1.710373 13 H s 42 -1.227120 2 C pz
51 -1.132851 2 C dyz 55 -0.858982 2 C dxz
46 0.827647 2 C pz 49 0.658675 2 C dxz
303 0.509834 12 H s 313 -0.511276 13 H s
Vector 253 Occ=0.000000D+00 E= 3.206007D+00
MO Center= -3.9D-01, -2.3D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.585740 2 C s 10 6.077293 1 O s
39 -4.230584 2 C s 14 -4.083979 1 O s
217 -3.842475 8 C s 155 -3.069986 6 C s
130 -2.235411 5 C s 213 -2.094007 8 C s
275 2.066003 10 C s 74 2.049399 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230778D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.604417 4 O s 10 -3.185654 1 O s
213 -3.156779 8 C s 101 -2.697007 4 O s
116 -2.524195 4 O dzz 114 -2.393093 4 O dyy
111 -2.352497 4 O dxx 155 -2.353431 6 C s
72 2.312579 3 C s 69 2.075342 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273752D+00
MO Center= 1.5D+00, 4.7D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.996799 8 C s 271 1.975194 10 C s
126 -1.500419 5 C s 242 -1.308959 9 C s
184 -1.225507 7 C s 97 -1.156937 4 O s
213 1.053265 8 C s 275 -0.968535 10 C s
288 -0.881978 10 C dyy 362 0.840047 18 H s
Vector 256 Occ=0.000000D+00 E= 3.274527D+00
MO Center= 7.4D-01, 2.4D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.767562 8 C s 271 5.343608 10 C s
126 -3.971011 5 C s 242 -3.828008 9 C s
184 -3.703826 7 C s 97 -3.079714 4 O s
213 2.753913 8 C s 275 -2.765638 10 C s
288 -2.377519 10 C dyy 362 2.241282 18 H s
Vector 257 Occ=0.000000D+00 E= 3.289015D+00
MO Center= 1.5D+00, 8.7D-02, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.749092 2 C s 184 -4.962359 7 C s
130 4.159287 5 C s 242 -3.710357 9 C s
217 3.586199 8 C s 126 3.504475 5 C s
10 -2.968155 1 O s 127 2.556846 5 C px
272 2.493220 10 C px 246 -2.423980 9 C s
Vector 258 Occ=0.000000D+00 E= 3.290280D+00
MO Center= 1.6D+00, 4.2D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.530213 2 C s 184 -1.286143 7 C s
130 1.077177 5 C s 126 0.953302 5 C s
242 -0.920526 9 C s 217 0.895879 8 C s
229 -0.830530 8 C dxz 223 0.808650 8 C dxz
10 -0.797841 1 O s 127 0.695550 5 C px
Vector 259 Occ=0.000000D+00 E= 3.314023D+00
MO Center= 6.4D-01, 3.0D-01, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.902855 3 C dyz 138 0.866052 5 C dyz
225 -0.841247 8 C dyz 57 0.659316 2 C dyz
167 -0.640834 6 C dyz 173 0.609941 6 C dyz
289 0.573839 10 C dyz 144 -0.560480 5 C dyz
202 -0.519678 7 C dyz 260 -0.476450 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323598D+00
MO Center= 4.4D-01, 7.8D-02, 1.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.251291 1 O s 242 -5.160987 9 C s
126 3.581971 5 C s 39 -3.406913 2 C s
184 3.068618 7 C s 70 -2.970747 3 C py
246 2.975460 9 C s 14 -2.854655 1 O s
215 -2.297544 8 C py 69 -2.241393 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355171D+00
MO Center= 5.3D-01, 1.4D-01, -8.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.074772 3 C dxz 84 -0.799752 3 C dxz
194 -0.779629 7 C dxz 281 0.716987 10 C dxz
42 -0.643057 2 C pz 136 -0.644688 5 C dxz
252 -0.602691 9 C dxz 283 -0.600725 10 C dyz
287 -0.543308 10 C dxz 142 0.528631 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364371D+00
MO Center= 1.1D+00, 1.9D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.234146 1 O s 43 2.831818 2 C s
155 -2.175405 6 C s 131 2.145906 5 C px
14 -1.539538 1 O s 247 1.463729 9 C px
40 1.378487 2 C px 332 1.205765 15 H s
72 1.175171 3 C s 186 -1.175776 7 C py
Vector 263 Occ=0.000000D+00 E= 3.377594D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.499384 10 C s 155 -6.719083 6 C s
128 5.469451 5 C py 188 3.826048 7 C s
157 3.751106 6 C py 273 3.422104 10 C py
186 -3.075343 7 C py 246 -3.019607 9 C s
190 -2.810479 7 C py 243 2.689637 9 C px
Vector 264 Occ=0.000000D+00 E= 3.399157D+00
MO Center= -4.7D-01, -1.9D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.608002 10 C s 217 -1.332964 8 C s
130 -1.244462 5 C s 131 -1.011202 5 C px
57 -0.970366 2 C dyz 80 -0.967737 3 C dyz
127 -0.921515 5 C px 167 -0.909107 6 C dyz
55 -0.896170 2 C dxz 242 -0.837664 9 C s
Vector 265 Occ=0.000000D+00 E= 3.399648D+00
MO Center= 1.1D+00, 1.5D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.609234 10 C s 217 -5.155052 8 C s
130 -4.878128 5 C s 131 -4.369458 5 C px
127 -3.636767 5 C px 242 -3.504544 9 C s
39 -2.933397 2 C s 155 2.825182 6 C s
273 2.791107 10 C py 246 2.669483 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403203D+00
MO Center= 1.4D+00, 4.3D-01, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.784804 5 C s 217 3.760395 8 C s
43 -3.375866 2 C s 213 -3.384386 8 C s
127 3.327957 5 C px 273 -3.250782 10 C py
218 -3.082977 8 C px 130 3.054181 5 C s
342 2.675449 16 H s 322 -2.552995 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438108D+00
MO Center= 9.8D-02, 6.8D-02, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.712541 9 C s 213 -4.169785 8 C s
43 3.821718 2 C s 130 -3.508362 5 C s
10 3.363681 1 O s 244 2.687483 9 C py
362 -2.653467 18 H s 161 -2.206008 6 C py
312 -2.154387 13 H s 156 2.141714 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453704D+00
MO Center= -5.7D-02, -2.2D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.159372 3 C dyz 78 1.142596 3 C dxz
84 -1.135326 3 C dxz 42 -1.018579 2 C pz
129 1.023010 5 C pz 38 -0.830070 2 C pz
283 0.793846 10 C dyz 302 -0.757408 12 H s
80 0.753626 3 C dyz 312 0.726131 13 H s
Vector 269 Occ=0.000000D+00 E= 3.466425D+00
MO Center= -4.1D-01, -7.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.420654 8 C s 43 -7.095251 2 C s
39 -6.581704 2 C s 68 6.044660 3 C s
130 5.615961 5 C s 155 -3.977483 6 C s
276 -3.691358 10 C px 70 -3.556737 3 C py
188 -3.462269 7 C s 41 -3.029169 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493085D+00
MO Center= 9.1D-01, -4.4D-02, -4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.799719 7 C s 213 -7.285078 8 C s
271 -6.577219 10 C s 126 4.931320 5 C s
39 4.396954 2 C s 68 -4.318557 3 C s
352 4.048173 17 H s 257 3.972734 9 C dxy
322 -3.590667 14 H s 242 3.512054 9 C s
Vector 271 Occ=0.000000D+00 E= 3.499467D+00
MO Center= 1.0D+00, 7.9D-02, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.233158 5 C s 246 -4.187901 9 C s
72 3.939748 3 C s 127 3.495246 5 C px
271 -3.396681 10 C s 188 -3.041755 7 C s
217 3.017039 8 C s 242 2.853711 9 C s
131 2.715374 5 C px 277 -2.624209 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533599D+00
MO Center= 9.1D-01, 2.1D-01, -4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.137942 2 C pz 57 -1.098366 2 C dyz
302 0.965212 12 H s 312 -0.964264 13 H s
260 0.820141 9 C dyz 171 0.795017 6 C dxz
165 -0.754802 6 C dxz 254 -0.743525 9 C dyz
158 0.655187 6 C pz 245 0.646885 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.538124D+00
MO Center= 1.3D+00, 2.5D-01, -8.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.881527 7 C dyz 57 0.793483 2 C dyz
196 -0.791773 7 C dyz 281 0.793609 10 C dxz
86 0.710337 3 C dyz 55 0.697916 2 C dxz
287 -0.676371 10 C dxz 194 0.638824 7 C dxz
229 -0.612106 8 C dxz 252 0.608663 9 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546070D+00
MO Center= 6.7D-01, 6.7D-02, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.548715 10 C s 126 -5.153663 5 C s
128 4.709045 5 C py 242 -4.436672 9 C s
10 3.949982 1 O s 184 -3.740586 7 C s
68 3.720625 3 C s 352 -3.440732 17 H s
213 3.201519 8 C s 267 -3.166322 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563161D+00
MO Center= 4.6D-01, -3.8D-01, -4.2D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.104654 2 C pz 312 -1.997071 13 H s
302 1.986706 12 H s 57 -1.574889 2 C dyz
42 1.402522 2 C pz 260 -0.926365 9 C dyz
254 0.821844 9 C dyz 34 -0.812403 2 C pz
310 0.760080 12 H pz 231 -0.732239 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575783D+00
MO Center= 3.6D-01, 1.1D-01, 7.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.614038 9 C s 126 5.265565 5 C s
213 -4.989267 8 C s 155 -4.945191 6 C s
43 -4.439642 2 C s 332 3.836266 15 H s
271 -3.681939 10 C s 131 -3.617520 5 C px
72 -3.114245 3 C s 180 -3.098197 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587150D+00
MO Center= 8.0D-01, 6.9D-02, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.409535 5 C dyz 312 -1.413143 13 H s
302 1.380786 12 H s 38 1.218978 2 C pz
138 -1.168468 5 C dyz 258 0.976741 9 C dxz
57 -0.938165 2 C dyz 42 0.881822 2 C pz
252 -0.858320 9 C dxz 229 -0.644244 8 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606687D+00
MO Center= 7.5D-01, 3.9D-01, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.585791 6 C s 128 -7.815859 5 C py
97 -5.430791 4 O s 126 -4.363301 5 C s
170 4.295207 6 C dxy 184 -4.088324 7 C s
362 3.719692 18 H s 70 3.612645 3 C py
271 -3.142236 10 C s 157 -3.045718 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615270D+00
MO Center= 1.0D+00, 1.1D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.626894 8 C s 126 4.584161 5 C s
184 -4.585023 7 C s 271 -4.032215 10 C s
39 3.802768 2 C s 128 -2.927501 5 C py
70 2.766407 3 C py 83 2.630334 3 C dxy
40 2.262276 2 C px 285 -2.268155 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.617823D+00
MO Center= 4.3D-01, 2.1D-01, 1.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.623580 13 H s 302 1.537063 12 H s
57 -1.398803 2 C dyz 38 1.365589 2 C pz
84 -1.248718 3 C dxz 55 1.184207 2 C dxz
142 -1.113330 5 C dxz 42 1.048925 2 C pz
229 0.905740 8 C dxz 136 0.869037 5 C dxz
Vector 281 Occ=0.000000D+00 E= 3.629839D+00
MO Center= -7.2D-01, -5.1D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.885069 2 C dxz 42 2.252004 2 C pz
302 1.957554 12 H s 312 -1.931735 13 H s
38 1.611353 2 C pz 86 1.589149 3 C dyz
49 -1.153493 2 C dxz 71 -0.822904 3 C pz
129 0.747387 5 C pz 200 0.722791 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.671997D+00
MO Center= -7.7D-01, -7.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.438428 10 C s 155 3.534390 6 C s
332 -3.309163 15 H s 242 -3.110018 9 C s
342 3.119730 16 H s 201 2.795428 7 C dyy
227 -2.700515 8 C dxx 14 2.558670 1 O s
257 -2.528206 9 C dxy 246 -2.485998 9 C s
Vector 283 Occ=0.000000D+00 E= 3.703806D+00
MO Center= 1.1D+00, 3.0D-01, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.605937 8 C s 217 -5.712275 8 C s
242 -5.492486 9 C s 39 -5.144907 2 C s
184 -3.862008 7 C s 155 3.587260 6 C s
271 3.586321 10 C s 130 -3.438348 5 C s
126 -3.021961 5 C s 244 -2.854930 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713542D+00
MO Center= 8.9D-01, 2.7D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.379162 5 C dxz 289 -1.715427 10 C dyz
202 -1.415871 7 C dyz 229 1.353834 8 C dxz
173 1.283074 6 C dyz 136 -1.244731 5 C dxz
171 -1.212714 6 C dxz 258 -1.125309 9 C dxz
274 -1.009544 10 C pz 158 -0.963300 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.723681D+00
MO Center= 4.9D-01, -8.3D-02, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.923667 3 C s 217 4.819317 8 C s
155 -3.731205 6 C s 246 3.431265 9 C s
199 -2.940895 7 C dxy 127 2.904243 5 C px
72 -2.378839 3 C s 184 2.301640 7 C s
126 2.204055 5 C s 188 -2.210176 7 C s
Vector 286 Occ=0.000000D+00 E= 3.744872D+00
MO Center= -4.5D-01, -3.9D-01, 8.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.035426 2 C s 68 6.698639 3 C s
155 -6.510355 6 C s 184 5.859311 7 C s
213 -5.806528 8 C s 242 5.637398 9 C s
127 5.509929 5 C px 271 -4.711055 10 C s
69 3.504791 3 C px 159 -3.229226 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750934D+00
MO Center= 1.1D+00, 3.3D-01, -6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.950414 5 C dyz 287 -1.432291 10 C dxz
231 -1.236193 8 C dyz 200 1.228790 7 C dxz
171 1.124845 6 C dxz 138 -1.100272 5 C dyz
260 -1.018894 9 C dyz 173 0.939245 6 C dyz
86 -0.808678 3 C dyz 258 -0.805080 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.765993D+00
MO Center= 3.0D-01, 2.0D-02, 1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.532434 5 C s 184 10.483737 7 C s
155 -10.279748 6 C s 213 -10.159020 8 C s
242 10.018036 9 C s 271 -8.961647 10 C s
257 -7.922435 9 C dxy 43 -6.700846 2 C s
170 5.569585 6 C dxy 186 -5.145902 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779743D+00
MO Center= 6.9D-01, 7.1D-03, -2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.713451 6 C s 68 -5.962908 3 C s
188 -5.587221 7 C s 39 5.290571 2 C s
128 -5.312310 5 C py 219 4.988601 8 C py
246 4.953375 9 C s 184 -4.874866 7 C s
43 4.412882 2 C s 242 -4.392594 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818309D+00
MO Center= -2.7D+00, -1.1D+00, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.046577 11 H pz 57 1.000919 2 C dyz
42 -0.717674 2 C pz 46 -0.696112 2 C pz
300 -0.621316 11 H pz 312 0.497999 13 H s
302 -0.469403 12 H s 75 0.410164 3 C pz
304 -0.371645 12 H s 314 0.373050 13 H s
Vector 291 Occ=0.000000D+00 E= 3.844171D+00
MO Center= -8.2D-02, 6.2D-02, 5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.242390 8 C s 68 -5.788432 3 C s
184 -4.512405 7 C s 242 -3.876969 9 C s
159 -3.705939 6 C s 72 -3.663296 3 C s
275 -3.552703 10 C s 213 3.508032 8 C s
155 3.184266 6 C s 276 -2.862133 10 C px
Vector 292 Occ=0.000000D+00 E= 3.866001D+00
MO Center= 2.8D-01, 1.1D-02, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.230529 10 C s 126 -15.535229 5 C s
213 13.819078 8 C s 242 -13.769329 9 C s
184 -13.437128 7 C s 155 12.813828 6 C s
127 -9.487544 5 C px 273 7.766136 10 C py
257 6.855235 9 C dxy 214 -6.124879 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901770D+00
MO Center= -7.2D-01, -1.4D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.727605 2 C dyz 367 -0.602265 18 H pz
297 0.564415 11 H pz 42 0.544627 2 C pz
38 -0.536316 2 C pz 370 0.474840 18 H pz
46 0.448187 2 C pz 283 -0.439251 10 C dyz
305 0.422808 12 H px 320 -0.381200 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.937594D+00
MO Center= 2.4D+00, 7.8D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.719929 16 H pz 350 -0.579510 16 H pz
337 0.564710 15 H pz 223 -0.544804 8 C dxz
357 0.494069 17 H pz 229 0.468810 8 C dxz
57 0.452430 2 C dyz 84 0.426852 3 C dxz
340 -0.426127 15 H pz 360 -0.391670 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.950027D+00
MO Center= -3.9D-01, -1.1D+00, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.732919 2 C dyz 306 -0.595978 12 H py
316 0.595609 13 H py 84 0.562757 3 C dxz
51 -0.485769 2 C dyz 144 0.433207 5 C dyz
38 -0.429864 2 C pz 287 -0.430764 10 C dxz
309 0.426173 12 H py 319 -0.415063 13 H py
Vector 296 Occ=0.000000D+00 E= 3.968007D+00
MO Center= 9.9D-01, 4.3D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.401100 5 C dxy 128 3.100898 5 C py
286 -3.069651 10 C dxy 272 -3.002372 10 C px
157 2.845792 6 C py 201 2.733777 7 C dyy
246 2.600786 9 C s 243 -2.549478 9 C px
242 2.435403 9 C s 172 -2.280169 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977634D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.666265 15 H pz 340 -0.593975 15 H pz
196 -0.585176 7 C dyz 357 -0.585822 17 H pz
202 0.566162 7 C dyz 360 0.516969 17 H pz
144 0.431084 5 C dyz 258 -0.417903 9 C dxz
254 -0.388783 9 C dyz 84 0.381215 3 C dxz
Vector 298 Occ=0.000000D+00 E= 3.983769D+00
MO Center= 1.1D-01, -2.7D-01, 3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.207011 10 C s 126 -8.297264 5 C s
39 -4.688573 2 C s 362 4.659118 18 H s
267 -4.449975 10 C s 288 -4.352406 10 C dyy
188 -4.326443 7 C s 130 4.162546 5 C s
83 -4.087925 3 C dxy 242 -3.784763 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991407D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.688243 14 H pz 330 -0.651646 14 H pz
357 0.627431 17 H pz 347 -0.608476 16 H pz
229 -0.604697 8 C dxz 360 -0.601808 17 H pz
350 0.573947 16 H pz 173 0.566648 6 C dyz
171 -0.561503 6 C dxz 223 0.534630 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016756D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.708643 14 H pz 330 -0.661682 14 H pz
337 -0.645621 15 H pz 202 -0.635002 7 C dyz
340 0.636444 15 H pz 187 -0.541737 7 C pz
158 0.527730 6 C pz 347 0.516388 16 H pz
350 -0.509928 16 H pz 216 0.500312 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.042970D+00
MO Center= -1.2D+00, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.782745 6 C s 126 -6.650867 5 C s
130 4.857961 5 C s 184 -4.775331 7 C s
68 4.744190 3 C s 246 -4.702752 9 C s
72 3.885341 3 C s 161 2.748439 6 C py
131 2.605394 5 C px 332 -2.548267 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073218D+00
MO Center= 1.2D+00, 4.4D-01, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.463616 2 C s 213 -3.598333 8 C s
170 3.446226 6 C dxy 342 -3.440085 16 H s
209 3.157917 8 C s 227 2.807214 8 C dxx
322 2.743336 14 H s 74 2.530831 3 C py
199 2.345317 7 C dxy 73 2.286430 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074671D+00
MO Center= -1.8D-01, -1.8D+00, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.903040 10 C dyz 367 -0.851598 18 H pz
370 0.851179 18 H pz 283 -0.617947 10 C dyz
43 -0.613044 2 C s 305 -0.557643 12 H px
213 0.539791 8 C s 315 0.518688 13 H px
55 0.484552 2 C dxz 86 -0.481141 3 C dyz
Vector 304 Occ=0.000000D+00 E= 4.085006D+00
MO Center= 1.5D+00, 4.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.795664 9 C dxy 184 3.613490 7 C s
352 -3.453045 17 H s 332 3.032976 15 H s
201 -2.955086 7 C dyy 141 2.604226 5 C dxy
180 -2.600796 7 C s 155 2.391448 6 C s
271 -2.378269 10 C s 238 2.362013 9 C s
Vector 305 Occ=0.000000D+00 E= 4.113570D+00
MO Center= 6.9D-01, -1.7D-02, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.931337 5 C s 213 -11.544773 8 C s
155 -11.161823 6 C s 184 10.157238 7 C s
242 9.820152 9 C s 271 -7.289033 10 C s
227 5.505270 8 C dxx 342 -5.259343 16 H s
209 4.644060 8 C s 201 -4.035398 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133091D+00
MO Center= 1.1D+00, 3.0D-01, -6.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.372257 10 C s 155 6.336077 6 C s
184 -5.260671 7 C s 362 -4.074674 18 H s
288 3.657216 10 C dyy 322 3.522180 14 H s
242 3.317666 9 C s 128 -2.933656 5 C py
267 2.516302 10 C s 170 2.387351 6 C dxy
Vector 307 Occ=0.000000D+00 E= 4.140012D+00
MO Center= 7.5D-01, 8.8D-02, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.643984 5 C dxx 126 -4.517279 5 C s
155 4.175929 6 C s 122 4.154579 5 C s
72 3.682874 3 C s 130 3.698975 5 C s
322 3.302403 14 H s 151 -3.177503 6 C s
172 -3.126546 6 C dyy 64 -3.093097 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156950D+00
MO Center= 7.7D-01, 6.7D-01, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.328828 9 C s 213 6.862958 8 C s
184 -5.652691 7 C s 271 5.443695 10 C s
126 -3.894953 5 C s 238 3.666221 9 C s
246 -2.970876 9 C s 43 2.943715 2 C s
352 -2.941181 17 H s 243 2.698707 9 C px
Vector 309 Occ=0.000000D+00 E= 4.205639D+00
MO Center= 1.3D+00, 6.3D-01, -8.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.636762 7 C s 242 9.010483 9 C s
271 -8.401942 10 C s 155 -6.915211 6 C s
213 -6.947347 8 C s 217 6.873408 8 C s
130 5.715218 5 C s 180 -4.506952 7 C s
131 3.787856 5 C px 267 3.691333 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216543D+00
MO Center= -2.4D+00, -8.1D-01, 2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.020193 6 C s 271 1.977399 10 C s
217 -1.913118 8 C s 69 -1.820387 3 C px
68 1.772840 3 C s 140 1.688248 5 C dxx
275 1.562954 10 C s 41 -1.502646 2 C py
288 -1.505293 10 C dyy 188 -1.491430 7 C s
Vector 311 Occ=0.000000D+00 E= 4.233084D+00
MO Center= 1.4D+00, 2.0D-01, -9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.244763 8 C s 126 -4.189892 5 C s
217 -4.093276 8 C s 72 3.012828 3 C s
272 -2.661179 10 C px 97 2.512885 4 O s
185 -2.420844 7 C px 184 -2.209868 7 C s
130 2.119978 5 C s 198 2.064785 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.237623D+00
MO Center= -1.9D-02, -8.1D-02, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.683462 9 C s 213 -3.067029 8 C s
217 2.876280 8 C s 215 2.558145 8 C py
244 2.557403 9 C py 246 -2.393926 9 C s
257 -2.184634 9 C dxy 43 2.073535 2 C s
159 -1.991215 6 C s 275 -1.876368 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261454D+00
MO Center= -1.2D-01, -1.7D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.809963 9 C s 39 3.752754 2 C s
215 3.763593 8 C py 244 3.027609 9 C py
185 -2.768979 7 C px 155 -2.682626 6 C s
246 -2.233441 9 C s 217 1.885431 8 C s
273 -1.894168 10 C py 40 1.796205 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291586D+00
MO Center= -4.5D-01, -1.1D+00, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.581634 8 C s 40 5.286779 2 C px
126 4.140378 5 C s 69 -4.022118 3 C px
10 3.770087 1 O s 242 3.594095 9 C s
215 2.822721 8 C py 185 -2.661904 7 C px
97 -2.583572 4 O s 246 -2.562745 9 C s
Vector 315 Occ=0.000000D+00 E= 4.358680D+00
MO Center= 9.9D-01, 4.2D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.236812 5 C s 209 4.129876 8 C s
242 3.956332 9 C s 39 3.907178 2 C s
238 -3.898906 9 C s 342 -3.730265 16 H s
230 3.614237 8 C dyy 130 -3.545513 5 C s
180 -3.459810 7 C s 213 -3.425366 8 C s
Vector 316 Occ=0.000000D+00 E= 4.398639D+00
MO Center= 1.6D-02, -8.6D-01, 3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.751720 5 C py 43 7.151853 2 C s
272 -7.037663 10 C px 243 -4.889268 9 C px
185 4.815928 7 C px 215 -4.659766 8 C py
156 4.021792 6 C px 242 3.739824 9 C s
157 3.714049 6 C py 188 -3.511139 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413468D+00
MO Center= 4.5D-01, -3.6D-01, 7.2D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.857109 5 C py 272 -4.801106 10 C px
157 4.337638 6 C py 185 4.160468 7 C px
215 -3.889583 8 C py 156 3.839611 6 C px
141 3.516020 5 C dxy 243 -3.343403 9 C px
246 2.653079 9 C s 83 2.582518 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475190D+00
MO Center= 1.5D+00, 3.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.144634 17 H s 362 -6.710392 18 H s
170 6.630939 6 C dxy 257 5.793301 9 C dxy
288 5.624854 10 C dyy 322 5.166772 14 H s
184 4.624668 7 C s 155 -4.568423 6 C s
332 -4.490648 15 H s 188 -3.678654 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521589D+00
MO Center= 5.7D-01, 3.5D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.648087 5 C s 213 -5.280309 8 C s
180 -5.151567 7 C s 122 -4.807355 5 C s
230 4.680417 8 C dyy 151 4.580023 6 C s
209 4.575274 8 C s 238 -4.519309 9 C s
322 -4.506343 14 H s 143 -4.460446 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593375D+00
MO Center= 6.0D-01, -3.9D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.625901 10 C s 126 -7.131041 5 C s
155 6.948211 6 C s 143 5.734685 5 C dyy
342 5.751048 16 H s 242 -5.467987 9 C s
170 -5.416127 6 C dxy 68 -5.316877 3 C s
227 -4.826322 8 C dxx 130 4.605505 5 C s
Vector 321 Occ=0.000000D+00 E= 4.691297D+00
MO Center= 1.4D+00, 8.9D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.803458 7 C s 362 2.723895 18 H s
246 -2.100728 9 C s 271 -1.950141 10 C s
288 -1.904255 10 C dyy 332 -1.654444 15 H s
277 1.578711 10 C py 333 -1.489299 15 H s
131 1.456124 5 C px 188 1.427197 7 C s
Vector 322 Occ=0.000000D+00 E= 4.700524D+00
MO Center= 2.0D+00, 3.7D-03, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.311693 5 C s 131 3.411473 5 C px
242 2.548598 9 C s 217 2.457276 8 C s
213 2.332880 8 C s 72 2.312721 3 C s
246 -2.211231 9 C s 170 2.184542 6 C dxy
322 2.149389 14 H s 188 -2.111332 7 C s
Vector 323 Occ=0.000000D+00 E= 4.780449D+00
MO Center= -1.2D-01, -6.1D-01, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.118634 2 C s 131 3.680302 5 C px
155 3.470864 6 C s 159 -3.022810 6 C s
74 2.935354 3 C py 73 2.656506 3 C px
271 2.669269 10 C s 246 -2.578588 9 C s
217 2.504277 8 C s 170 -2.420497 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959373D+00
MO Center= 1.9D-01, -6.6D-02, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.045385 5 C s 43 -3.796537 2 C s
188 -3.505088 7 C s 217 3.369811 8 C s
72 2.872295 3 C s 131 2.543724 5 C px
123 -2.321996 5 C px 126 2.126340 5 C s
73 -1.878222 3 C px 122 -1.843125 5 C s
Vector 325 Occ=0.000000D+00 E= 5.015565D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.277238 2 C pz 51 -1.109889 2 C dyz
49 0.839948 2 C dxz 307 0.696386 12 H pz
302 0.682128 12 H s 312 -0.682439 13 H s
303 -0.626609 12 H s 317 0.627280 13 H pz
313 0.622884 13 H s 96 0.490555 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042803D+00
MO Center= -2.4D+00, -1.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.266158 4 O pz 92 -1.015785 4 O pz
9 0.913262 1 O pz 100 -0.858261 4 O pz
5 -0.739046 1 O pz 13 -0.649925 1 O pz
133 0.638493 5 C pz 75 -0.534569 3 C pz
104 0.498037 4 O pz 304 -0.470902 12 H s
Vector 327 Occ=0.000000D+00 E= 5.090741D+00
MO Center= 1.9D+00, 8.3D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.923217 5 C py 286 -1.845078 10 C dxy
141 1.714037 5 C dxy 182 1.557249 7 C py
211 1.533218 8 C py 180 -1.472741 7 C s
124 1.460137 5 C py 228 -1.456882 8 C dxy
155 -1.393459 6 C s 153 1.328552 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105170D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.075937 9 C py 259 -1.908426 9 C dyy
352 1.851768 17 H s 217 -1.769649 8 C s
209 1.712116 8 C s 246 1.706970 9 C s
257 1.712855 9 C dxy 275 1.702871 10 C s
43 -1.676242 2 C s 362 -1.666603 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113636D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.667202 2 C pz 9 -1.257428 1 O pz
75 -1.012698 3 C pz 304 1.010131 12 H s
314 -1.008169 13 H s 5 0.984076 1 O pz
13 0.975670 1 O pz 96 0.833825 4 O pz
302 -0.667016 12 H s 312 0.663209 13 H s
Vector 330 Occ=0.000000D+00 E= 5.144946D+00
MO Center= 1.2D+00, 1.5D-02, -7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.599875 2 C s 130 -2.921416 5 C s
74 2.690604 3 C py 332 2.591224 15 H s
201 -2.514767 7 C dyy 188 2.052181 7 C s
277 1.890741 10 C py 73 1.850172 3 C px
151 1.842382 6 C s 172 1.778092 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239678D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.072963 8 C dxx 257 4.762652 9 C dxy
201 -4.562372 7 C dyy 342 -4.216699 16 H s
170 -3.790161 6 C dxy 352 3.793216 17 H s
332 3.615225 15 H s 68 -3.500599 3 C s
288 3.384915 10 C dyy 180 -3.056733 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292361D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.667134 7 C px 199 -2.463246 7 C dxy
228 2.474741 8 C dxy 211 -2.401475 8 C py
124 2.389364 5 C py 141 2.234503 5 C dxy
152 2.207937 6 C px 268 -2.134712 10 C px
188 -2.044513 7 C s 246 2.026459 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399976D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.470215 5 C dxy 43 4.151049 2 C s
130 -3.362393 5 C s 74 2.552053 3 C py
69 -2.467711 3 C px 127 -2.163910 5 C px
288 2.170259 10 C dyy 267 2.122856 10 C s
83 2.108841 3 C dxy 73 2.035224 3 C px
Vector 334 Occ=0.000000D+00 E= 5.803909D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.433694 2 C s 70 2.962958 3 C py
43 2.667160 2 C s 127 2.149450 5 C px
82 2.090335 3 C dxx 271 -1.819893 10 C s
74 1.703752 3 C py 69 1.654233 3 C px
68 -1.443924 3 C s 36 1.310726 2 C px
Vector 335 Occ=0.000000D+00 E= 5.984697D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.993941 8 C s 292 1.806743 11 H s
72 -1.621842 3 C s 8 -1.559091 1 O py
7 1.175194 1 O px 126 -1.159786 5 C s
127 1.123005 5 C px 39 1.111743 2 C s
160 -1.089978 6 C px 130 -1.063502 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277587D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.711729 3 C dxy 143 2.384013 5 C dyy
65 2.372072 3 C px 155 2.079465 6 C s
66 -1.725571 3 C py 95 -1.716527 4 O py
170 -1.658534 6 C dxy 94 1.647406 4 O px
217 1.639839 8 C s 257 1.591679 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806395D+00
MO Center= -2.1D+00, 7.2D-01, 2.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.385134 4 O dxz 109 1.356205 4 O dyz
113 -0.740765 4 O dxz 115 -0.725830 4 O dyz
84 0.451346 3 C dxz 86 0.451508 3 C dyz
57 0.435114 2 C dyz 142 0.349687 5 C dxz
22 0.145321 1 O dyz 289 -0.143185 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938586D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.937959 1 O dyz 28 -1.194206 1 O dyz
57 0.569101 2 C dyz 55 -0.406336 2 C dxz
20 0.351318 1 O dxz 302 -0.318817 12 H s
312 0.317434 13 H s 13 -0.271138 1 O pz
300 0.258290 11 H pz 109 -0.230411 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.942153D+00
MO Center= -2.2D+00, 5.2D-01, 2.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.651621 3 C dxy 39 1.605633 2 C s
217 -1.184846 8 C s 106 1.059552 4 O dxy
110 -0.891057 4 O dzz 141 0.824324 5 C dxy
112 -0.754168 4 O dxy 127 0.736468 5 C px
69 0.720146 3 C px 35 -0.711833 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989410D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.289707 1 O dxz 109 -1.046137 4 O dyz
107 1.002535 4 O dxz 26 -0.840606 1 O dxz
115 0.736329 4 O dyz 113 -0.700678 4 O dxz
42 0.493165 2 C pz 57 -0.459759 2 C dyz
84 -0.389932 3 C dxz 86 0.386331 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093042D+00
MO Center= -2.6D+00, -5.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.451240 1 O dxz 26 -1.079083 1 O dxz
109 0.978457 4 O dyz 107 -0.943460 4 O dxz
55 -0.847753 2 C dxz 115 -0.759331 4 O dyz
113 0.731748 4 O dxz 84 0.615862 3 C dxz
86 -0.608877 3 C dyz 100 0.434371 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.204767D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.759989 1 O s 43 -2.599544 2 C s
130 1.747801 5 C s 19 -1.394905 1 O dxy
217 1.320478 8 C s 12 1.293448 1 O py
74 -1.257600 3 C py 292 -1.210262 11 H s
40 1.168093 2 C px 25 1.120802 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287152D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.186652 1 O s 97 2.793520 4 O s
39 -2.421375 2 C s 130 2.377748 5 C s
70 -2.355706 3 C py 271 2.209472 10 C s
188 -1.957920 7 C s 128 1.945304 5 C py
68 1.819339 3 C s 72 1.615786 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329258D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.966101 4 O s 271 2.914810 10 C s
10 -2.628748 1 O s 85 -2.617424 3 C dyy
70 -2.149224 3 C py 98 2.110340 4 O px
35 1.917620 2 C s 39 -1.870977 2 C s
128 1.875477 5 C py 126 -1.700642 5 C s
Vector 345 Occ=0.000000D+00 E= 7.360064D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.185441 4 O s 82 -2.708795 3 C dxx
141 2.338853 5 C dxy 126 -2.224239 5 C s
43 -2.116168 2 C s 99 -2.108407 4 O py
74 -1.594022 3 C py 130 1.592613 5 C s
170 1.574021 6 C dxy 83 1.505436 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498271D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.340564 2 C s 246 -2.583296 9 C s
74 2.518067 3 C py 72 2.463554 3 C s
217 -2.422263 8 C s 73 2.258387 3 C px
97 -2.189394 4 O s 276 2.123785 10 C px
292 1.828886 11 H s 131 1.690003 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557497D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.384431 8 C s 180 3.057392 7 C s
238 3.058506 9 C s 151 2.983444 6 C s
267 2.890973 10 C s 122 2.337713 5 C s
213 2.288869 8 C s 126 2.032752 5 C s
130 -2.017613 5 C s 242 1.857761 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689425D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.640752 6 C s 238 -3.652834 9 C s
180 3.411101 7 C s 267 -3.336121 10 C s
242 -2.775051 9 C s 184 2.651937 7 C s
155 2.459857 6 C s 271 -2.353581 10 C s
168 -1.663519 6 C dzz 166 -1.653026 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701559D+00
MO Center= 1.3D+00, 4.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.525101 5 C s 209 -3.686462 8 C s
126 3.314201 5 C s 213 -3.090836 8 C s
267 2.538251 10 C s 217 -2.150353 8 C s
139 -2.053892 5 C dzz 134 -2.022341 5 C dxx
137 -2.010194 5 C dyy 180 -1.979392 7 C s
Vector 350 Occ=0.000000D+00 E= 8.828293D+00
MO Center= -1.6D+00, -1.5D+00, 1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.066757 2 C s 35 5.470074 2 C s
43 4.424226 2 C s 217 4.088408 8 C s
47 -3.133588 2 C dxx 52 -3.145926 2 C dzz
50 -3.120959 2 C dyy 53 -3.087212 2 C dxx
58 -3.068680 2 C dzz 159 -2.971863 6 C s
Vector 351 Occ=0.000000D+00 E= 8.845548D+00
MO Center= -1.0D+00, -8.2D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.254890 3 C s 64 5.965093 3 C s
79 -2.951558 3 C dyy 76 -2.929179 3 C dxx
81 -2.931551 3 C dzz 85 -2.531357 3 C dyy
87 -2.435652 3 C dzz 82 -2.410703 3 C dxx
72 -2.004725 3 C s 246 1.697057 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939756D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.357922 9 C s 155 5.603474 6 C s
246 -5.297816 9 C s 271 -3.898603 10 C s
184 -3.218377 7 C s 238 3.192688 9 C s
217 3.122571 8 C s 151 2.999209 6 C s
275 -2.895871 10 C s 213 -2.843496 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946049D+00
MO Center= 1.4D+00, 5.4D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.786532 8 C s 130 6.998285 5 C s
188 -6.250670 7 C s 213 -5.562584 8 C s
126 -5.380679 5 C s 184 5.257942 7 C s
159 -4.390379 6 C s 271 4.326220 10 C s
68 4.094728 3 C s 275 -3.687104 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054637D+00
MO Center= 1.3D+00, 5.0D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.198804 5 C s 155 -6.898387 6 C s
271 -6.502612 10 C s 184 6.272189 7 C s
242 6.038890 9 C s 213 -5.644275 8 C s
217 2.503841 8 C s 68 -2.478637 3 C s
151 -2.408025 6 C s 267 -2.310368 10 C s
Vector 355 Occ=0.000000D+00 E= 1.779467D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.004972 1 O s 10 6.000488 1 O s
43 3.870962 2 C s 97 -3.209200 4 O s
14 -3.185133 1 O s 18 -3.031741 1 O dxx
93 -3.046583 4 O s 21 -3.022440 1 O dyy
23 -3.033371 1 O dzz 130 -2.701664 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784055D+01
MO Center= -2.3D+00, 3.4D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.072195 4 O s 93 6.856255 4 O s
43 3.818585 2 C s 6 3.198426 1 O s
105 -3.037597 4 O dxx 108 -3.035598 4 O dyy
110 -3.028096 4 O dzz 116 -2.639404 4 O dzz
111 -2.580947 4 O dxx 114 -2.576987 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455831D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.853325 9 C s 180 2.790050 7 C s
209 2.758901 8 C s 184 2.738570 7 C s
238 2.748396 9 C s 151 2.669262 6 C s
39 2.529612 2 C s 267 2.361572 10 C s
72 -2.280809 3 C s 155 2.228370 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561319D+01
MO Center= 1.2D-01, -2.9D-01, 3.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.730375 8 C s 39 6.415589 2 C s
213 -5.361209 8 C s 68 4.932840 3 C s
159 -4.315813 6 C s 43 4.207478 2 C s
35 3.528205 2 C s 209 -3.431208 8 C s
131 3.326347 5 C px 64 3.069095 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573366D+01
MO Center= -8.0D-02, -2.6D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.055582 2 C s 68 -4.432272 3 C s
155 -4.185843 6 C s 267 2.879131 10 C s
31 -2.699979 2 C s 43 2.711441 2 C s
35 2.688107 2 C s 151 -2.515451 6 C s
53 -2.145591 2 C dxx 58 -2.098054 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581414D+01
MO Center= 2.1D+00, 4.5D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.998886 9 C s 184 -5.904692 7 C s
246 -4.197797 9 C s 238 3.920624 9 C s
155 3.664945 6 C s 180 -3.407302 7 C s
234 -3.333150 9 C s 176 2.831072 7 C s
256 -2.723061 9 C dxx 188 2.548556 7 C s
Vector 361 Occ=0.000000D+00 E= 3.593735D+01
MO Center= 7.3D-01, -1.2D-01, -2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.520188 8 C s 188 6.116997 7 C s
43 5.950674 2 C s 271 -5.903266 10 C s
130 -5.805269 5 C s 39 5.201784 2 C s
184 -4.341685 7 C s 213 3.948095 8 C s
267 -3.295312 10 C s 74 2.955897 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601927D+01
MO Center= 2.3D-01, 4.7D-01, 2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.546926 8 C s 130 6.474390 5 C s
246 -4.740350 9 C s 213 -4.694214 8 C s
126 -4.407288 5 C s 159 -4.047613 6 C s
275 -4.042854 10 C s 64 -3.832066 3 C s
72 3.664717 3 C s 242 3.628274 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621596D+01
MO Center= 4.1D-01, 2.1D-01, 5.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.931064 5 C s 217 -5.110808 8 C s
68 -4.357686 3 C s 122 4.097534 5 C s
118 -3.045550 5 C s 143 -2.732555 5 C dyy
267 2.716361 10 C s 130 -2.636103 5 C s
151 2.634247 6 C s 85 2.109312 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664247D+01
MO Center= 1.1D+00, 3.7D-01, -6.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.265308 5 C s 155 -5.099563 6 C s
271 -4.702259 10 C s 68 -4.031864 3 C s
184 3.836567 7 C s 242 3.745761 9 C s
267 -3.630071 10 C s 180 3.463590 7 C s
151 -3.227370 6 C s 238 3.234347 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747358D+01
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138903 1 O s 6 4.959711 1 O s
43 4.470245 2 C s 2 -4.080388 1 O s
14 -3.593381 1 O s 130 -3.106149 5 C s
97 -2.850309 4 O s 1 2.540772 1 O s
24 -2.389369 1 O dxx 27 -2.354753 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760504D+01
MO Center= -2.3D+00, 4.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.404357 4 O s 93 4.801602 4 O s
89 -4.092160 4 O s 43 4.067267 2 C s
88 2.543091 4 O s 116 -2.495889 4 O dzz
111 -2.456670 4 O dxx 114 -2.441937 4 O dyy
105 -2.235720 4 O dxx 108 -2.236980 4 O dyy
center of mass
--------------
x = -0.08142143 y = -0.00000513 z = 0.09143507
moments of inertia (a.u.)
------------------
747.492727303827 -583.050821011776 199.142978346203
-583.050821011776 2051.550294646588 55.352749212629
199.142978346203 55.352749212629 2748.570744296778
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.641517 1.755668 1.755668 -1.869818
1 0 1 0 0.037090 0.848644 0.848644 -1.660197
1 0 0 1 -0.165102 -3.166652 -3.166652 6.168201
2 2 0 0 -46.729381 -571.733801 -571.733801 1096.738220
2 1 1 0 -1.860025 -157.998836 -157.998836 314.137647
2 1 0 1 0.264135 53.973442 53.973442 -107.682748
2 0 2 0 -42.197999 -227.569979 -227.569979 412.941959
2 0 1 1 0.173802 15.053186 15.053186 -29.932571
2 0 0 2 -45.402330 -31.043684 -31.043684 16.685037
Line search:
step= 1.00 grad=-6.3D-07 hess= 3.1D-07 energy= -460.264545 mode=accept
new step= 1.00 predicted energy= -460.264545
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.12636404 -1.66783746 0.34619073
2 C 6.0000 -1.73369353 -1.58592567 0.20767191
3 C 6.0000 -1.26945308 -0.13511911 0.17166191
4 O 8.0000 -2.11370692 0.73897478 0.26271119
5 C 6.0000 0.17698724 0.18012560 0.02824560
6 C 6.0000 0.57055554 1.52222487 -0.00897776
7 C 6.0000 1.90932544 1.85614301 -0.14243340
8 C 6.0000 2.87148040 0.85334199 -0.24011284
9 C 6.0000 2.49043896 -0.48402512 -0.20395140
10 C 6.0000 1.14944589 -0.82040552 -0.07023490
11 H 1.0000 -3.44297123 -0.75142430 0.38464505
12 H 1.0000 -1.41378929 -2.08522304 -0.71402216
13 H 1.0000 -1.23902792 -2.09786787 1.04099463
14 H 1.0000 -0.18998382 2.28558174 0.06795266
15 H 1.0000 2.20602086 2.89547376 -0.17066684
16 H 1.0000 3.91594183 1.11413563 -0.34394044
17 H 1.0000 3.23614832 -1.26307810 -0.27985891
18 H 1.0000 0.86824286 -1.86339519 -0.04346252
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.3262412106
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.8698176291 -1.6601970379 6.1682006441
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57444E-07
Largest S eigenvalue : 5.71995E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.57D-07 1.98D-06 2.80D-06 5.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 6437.0
Time prior to 1st pass: 6437.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2645449451 -9.45D+02 5.40D-07 2.07D-08 6470.9
d= 0,ls=0.0,diis 2 -460.2645449374 7.72D-09 3.67D-07 9.85D-08 6504.3
Total DFT energy = -460.264544937363
One electron energy = -1584.068829284015
Coulomb energy = 703.120392456166
Exchange-Corr. energy = -63.642349320085
Nuclear repulsion energy = 484.326241210572
Numeric. integr. density = 71.999938219122
Total iterative time = 67.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913972D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043970 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912880D+01
MO Center= -3.1D+00, -1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035666 1 O s 43 0.030637 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028204D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452936 3 C s
68 0.060709 3 C s 64 0.034349 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023709D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452906 2 C s
39 0.078169 2 C s 43 0.053014 2 C s
35 0.030131 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020899D+01
MO Center= 2.1D-01, 1.5D-01, 2.5D-02, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555550 5 C s 118 0.444819 5 C s
262 0.102285 10 C s 263 0.081939 10 C s
126 0.051405 5 C s 130 -0.042010 5 C s
122 0.036186 5 C s 217 -0.036159 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020742D+01
MO Center= 1.1D+00, -7.9D-01, -6.7D-02, r^2= 9.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555156 10 C s 263 0.444634 10 C s
117 -0.102325 5 C s 118 -0.081925 5 C s
267 0.039944 10 C s 271 0.039557 10 C s
217 0.030137 8 C s 188 -0.028535 7 C s
233 0.027531 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020460D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561903 8 C s 205 0.450203 8 C s
213 0.052643 8 C s 233 0.050827 9 C s
217 -0.050270 8 C s 234 0.040822 9 C s
209 0.037467 8 C s 130 -0.036397 5 C s
175 0.032421 7 C s 176 0.026075 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020136D+01
MO Center= 2.5D+00, -4.7D-01, -2.0D-01, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561949 9 C s 234 0.450205 9 C s
242 0.050989 9 C s 204 -0.050392 8 C s
205 -0.040289 8 C s 238 0.037084 9 C s
217 0.034459 8 C s 262 -0.027577 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020060D+01
MO Center= 6.8D-01, 1.5D+00, -2.0D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540536 6 C s 147 0.433010 6 C s
175 0.162757 7 C s 176 0.130504 7 C s
155 0.041166 6 C s 151 0.038555 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019951D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.540098 7 C s 176 0.432674 7 C s
146 -0.163447 6 C s 147 -0.130808 6 C s
184 0.050237 7 C s 217 0.036365 8 C s
180 0.036116 7 C s 188 -0.033561 7 C s
204 -0.031347 8 C s 205 -0.025049 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075219D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.430132 4 O s 97 0.307838 4 O s
64 0.205551 3 C s 6 0.181285 1 O s
89 -0.148451 4 O s 10 0.110103 1 O s
35 0.098403 2 C s 88 -0.096378 4 O s
68 0.094200 3 C s 60 -0.091140 3 C s
Vector 12 Occ=2.000000D+00 E=-1.023944D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475220 1 O s 10 0.314715 1 O s
93 -0.205474 4 O s 2 -0.160261 1 O s
97 -0.150405 4 O s 35 0.128074 2 C s
1 -0.103897 1 O s 291 0.080765 11 H s
89 0.070276 4 O s 36 -0.067751 2 C px
Vector 13 Occ=2.000000D+00 E=-8.863097D-01
MO Center= 1.4D+00, 4.4D-01, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220900 5 C s 267 0.220359 10 C s
151 0.205560 6 C s 209 0.200493 8 C s
238 0.198237 9 C s 180 0.192096 7 C s
126 0.085052 5 C s 118 -0.083871 5 C s
263 -0.080084 10 C s 147 -0.074906 6 C s
Vector 14 Occ=2.000000D+00 E=-7.936987D-01
MO Center= 8.9D-01, 2.6D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260599 5 C s 209 -0.250965 8 C s
180 -0.186126 7 C s 64 0.164371 3 C s
267 0.135183 10 C s 238 -0.124468 9 C s
35 0.114323 2 C s 93 -0.112916 4 O s
97 -0.106318 4 O s 118 -0.097658 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749177D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278818 6 C s 238 -0.271784 9 C s
267 -0.224563 10 C s 180 0.218942 7 C s
242 -0.103756 9 C s 147 -0.103040 6 C s
234 0.101230 9 C s 155 0.096211 6 C s
263 0.082950 10 C s 176 -0.081506 7 C s
Vector 16 Occ=2.000000D+00 E=-7.286854D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342762 2 C s 64 0.178410 3 C s
6 -0.155896 1 O s 209 0.152012 8 C s
31 -0.119643 2 C s 267 -0.117630 10 C s
130 0.109837 5 C s 10 -0.107075 1 O s
66 -0.101234 3 C py 39 0.095883 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490015D-01
MO Center= 7.5D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226635 8 C s 122 0.183887 5 C s
267 -0.172726 10 C s 35 -0.151919 2 C s
64 0.149892 3 C s 180 -0.138744 7 C s
43 0.115392 2 C s 65 0.103373 3 C px
130 -0.103577 5 C s 151 -0.092576 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304861D-01
MO Center= 1.3D+00, 3.7D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225732 9 C s 151 0.220722 6 C s
180 -0.181697 7 C s 267 -0.179540 10 C s
124 0.133369 5 C py 211 -0.127079 8 C py
120 0.094441 5 C py 35 0.093158 2 C s
207 -0.091098 8 C py 268 0.091111 10 C px
Vector 19 Occ=2.000000D+00 E=-5.786520D-01
MO Center= -5.0D-02, -1.5D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234216 3 C s 217 0.139373 8 C s
93 -0.138193 4 O s 123 -0.125209 5 C px
97 -0.123757 4 O s 122 -0.108026 5 C s
37 0.106810 2 C py 238 0.104283 9 C s
153 0.102543 6 C py 7 -0.100800 1 O px
Vector 20 Occ=2.000000D+00 E=-5.499107D-01
MO Center= -1.8D-01, -1.6D-01, 6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214512 2 C s 37 -0.135259 2 C py
74 0.133982 3 C py 8 -0.121909 1 O py
73 0.112428 3 C px 66 0.109559 3 C py
130 -0.104489 5 C s 65 0.098792 3 C px
269 -0.098232 10 C py 362 0.096424 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144316D-01
MO Center= -3.9D-02, 1.5D-01, 4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142962 4 O px 97 -0.139182 4 O s
64 0.135651 3 C s 210 -0.127923 8 C px
151 -0.120328 6 C s 180 0.114399 7 C s
93 -0.111181 4 O s 66 0.108474 3 C py
8 -0.107914 1 O py 98 0.107885 4 O px
Vector 22 Occ=2.000000D+00 E=-4.853318D-01
MO Center= -1.7D+00, -1.2D+00, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243285 2 C pz 34 0.171334 2 C pz
312 0.153917 13 H s 302 -0.152226 12 H s
67 0.145214 3 C pz 42 0.132837 2 C pz
9 0.130847 1 O pz 96 0.117348 4 O pz
13 0.107394 1 O pz 311 0.107258 13 H s
Vector 23 Occ=2.000000D+00 E=-4.849603D-01
MO Center= -9.7D-02, 1.5D-01, 5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.223224 2 C s 97 0.165635 4 O s
130 -0.164078 5 C s 95 0.156838 4 O py
65 0.147082 3 C px 93 0.143505 4 O s
74 0.126119 3 C py 91 0.111290 4 O py
99 0.109283 4 O py 72 -0.105280 3 C s
Vector 24 Occ=2.000000D+00 E=-4.753956D-01
MO Center= 2.6D-01, -1.7D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163277 5 C s 7 0.145752 1 O px
72 0.143652 3 C s 268 -0.136241 10 C px
36 -0.127969 2 C px 124 -0.127002 5 C py
182 0.114513 7 C py 43 -0.113166 2 C s
239 0.113348 9 C px 11 0.106329 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651312D-01
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157578 9 C py 153 0.145506 6 C py
122 -0.141284 5 C s 181 -0.111073 7 C px
236 0.111232 9 C py 211 -0.110040 8 C py
94 0.104315 4 O px 209 0.104148 8 C s
149 0.101760 6 C py 182 -0.099220 7 C py
Vector 26 Occ=2.000000D+00 E=-4.489327D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156830 9 C px 152 0.151090 6 C px
322 -0.132793 14 H s 352 0.129811 17 H s
269 -0.127980 10 C py 182 -0.127226 7 C py
153 -0.124306 6 C py 240 -0.111036 9 C py
235 0.109862 9 C px 148 0.105491 6 C px
Vector 27 Occ=2.000000D+00 E=-4.326961D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172696 1 O px 94 -0.164956 4 O px
95 0.144271 4 O py 97 0.143846 4 O s
130 0.137562 5 C s 11 0.133194 1 O px
36 -0.129966 2 C px 66 -0.124047 3 C py
37 0.118885 2 C py 3 0.117540 1 O px
Vector 28 Occ=2.000000D+00 E=-4.106952D-01
MO Center= -3.6D-01, -5.9D-03, 8.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.182002 4 O pz 100 0.154826 4 O pz
125 0.153678 5 C pz 67 0.140233 3 C pz
92 0.124079 4 O pz 38 -0.118887 2 C pz
154 0.114311 6 C pz 270 0.111347 10 C pz
9 -0.100119 1 O pz 121 0.097787 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.877782D-01
MO Center= 1.4D+00, 4.1D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158161 8 C px 152 0.138779 6 C px
181 -0.136311 7 C px 342 0.135836 16 H s
239 -0.134099 9 C px 268 0.133196 10 C px
341 0.117352 16 H s 206 0.111022 8 C px
214 0.100904 8 C px 240 -0.100512 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806743D-01
MO Center= 6.7D-02, 3.9D-01, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247359 4 O pz 100 0.211031 4 O pz
92 0.168533 4 O pz 67 0.138762 3 C pz
212 -0.137381 8 C pz 241 -0.133780 9 C pz
183 -0.123490 7 C pz 270 -0.108652 10 C pz
63 0.094266 3 C pz 154 -0.093190 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717806D-01
MO Center= 8.7D-01, 3.7D-01, -4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136497 8 C py 124 0.127070 5 C py
322 -0.124874 14 H s 182 0.120106 7 C py
153 -0.118480 6 C py 240 0.114797 9 C py
8 0.111901 1 O py 269 -0.110493 10 C py
43 -0.109891 2 C s 352 -0.107680 17 H s
Vector 32 Occ=2.000000D+00 E=-3.565691D-01
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268534 1 O py 12 0.214948 1 O py
4 0.187556 1 O py 10 -0.182883 1 O s
6 -0.136484 1 O s 94 0.134147 4 O px
7 0.131841 1 O px 66 0.132358 3 C py
11 0.120228 1 O px 98 0.117048 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925029D-01
MO Center= -1.1D+00, -6.9D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.297919 1 O pz 13 0.275522 1 O pz
5 0.205001 1 O pz 212 0.128489 8 C pz
125 -0.123544 5 C pz 183 0.123630 7 C pz
303 0.112008 12 H s 313 -0.112309 13 H s
96 0.110955 4 O pz 270 -0.108998 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.845815D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265757 4 O py 99 0.258886 4 O py
94 0.250060 4 O px 98 0.243666 4 O px
91 0.186204 4 O py 90 0.173702 4 O px
37 0.160729 2 C py 130 -0.143992 5 C s
123 0.133333 5 C px 217 -0.124145 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810833D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219481 6 C pz 241 -0.218709 9 C pz
245 -0.181752 9 C pz 158 0.178543 6 C pz
183 0.166958 7 C pz 270 -0.165697 10 C pz
150 0.144212 6 C pz 237 -0.143979 9 C pz
187 0.138779 7 C pz 274 -0.137611 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774645D-01
MO Center= -3.1D-01, -3.8D-01, 7.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254372 1 O pz 13 0.238139 1 O pz
125 0.184762 5 C pz 5 0.175233 1 O pz
212 -0.173963 8 C pz 129 0.147563 5 C pz
216 -0.144747 8 C pz 121 0.119515 5 C pz
208 -0.114346 8 C pz 270 0.112001 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.269792D-02
MO Center= 9.7D-02, 2.7D-01, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.303669 5 C pz 71 0.298388 3 C pz
67 0.236043 3 C pz 216 0.235036 8 C pz
100 -0.224247 4 O pz 162 -0.213620 6 C pz
96 -0.202054 4 O pz 220 0.190911 8 C pz
278 -0.186115 10 C pz 212 0.178786 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.665982D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.476858 10 C pz 249 0.452670 9 C pz
191 -0.395315 7 C pz 162 0.359895 6 C pz
274 -0.314871 10 C pz 245 0.311436 9 C pz
158 0.302433 6 C pz 187 -0.303887 7 C pz
154 0.206788 6 C pz 183 -0.206877 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.631644D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.962493 2 C s 131 4.537833 5 C px
217 3.927463 8 C s 130 3.063266 5 C s
159 -2.329411 6 C s 246 -2.159160 9 C s
354 -1.978721 17 H s 72 1.960074 3 C s
74 1.449260 3 C py 247 1.354220 9 C px
Vector 40 Occ=0.000000D+00 E=-6.855861D-04
MO Center= 1.7D+00, 1.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.128192 2 C s 188 -2.360470 7 C s
344 2.295188 16 H s 334 1.940042 15 H s
218 -1.895051 8 C px 364 -1.729160 18 H s
277 -1.647945 10 C py 159 -1.427682 6 C s
131 1.253391 5 C px 247 1.232163 9 C px
Vector 41 Occ=0.000000D+00 E= 5.768875D-03
MO Center= 8.7D-01, 6.3D-01, -4.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.218790 9 C s 217 3.063494 8 C s
334 -2.465844 15 H s 354 2.345523 17 H s
324 -2.270319 14 H s 130 2.195228 5 C s
275 -2.104093 10 C s 190 1.996576 7 C py
160 -1.852462 6 C px 219 -1.830793 8 C py
Vector 42 Occ=0.000000D+00 E= 1.152095D-02
MO Center= 4.7D-01, 8.8D-02, -4.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.019611 12 H s 314 -1.012018 13 H s
220 -0.759215 8 C pz 191 0.564600 7 C pz
46 0.489246 2 C pz 249 0.456169 9 C pz
71 0.401545 3 C pz 216 -0.312119 8 C pz
129 -0.282028 5 C pz 133 -0.264263 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.071541D-02
MO Center= -9.8D-02, -6.4D-02, 5.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.962228 18 H s 130 -3.488458 5 C s
277 3.218952 10 C py 334 3.028335 15 H s
344 -3.025760 16 H s 72 -2.870476 3 C s
246 2.779950 9 C s 218 2.416936 8 C px
131 -2.394087 5 C px 190 -2.252019 7 C py
Vector 44 Occ=0.000000D+00 E= 2.543544D-02
MO Center= -8.4D-02, -1.5D+00, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.592660 12 H s 314 -3.580151 13 H s
46 2.370481 2 C pz 75 -1.490807 3 C pz
133 1.020082 5 C pz 249 -0.594749 9 C pz
191 -0.343791 7 C pz 17 -0.246163 1 O pz
104 0.239107 4 O pz 220 0.235461 8 C pz
Vector 45 Occ=0.000000D+00 E= 2.721739D-02
MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.110279 5 C s 354 -4.755341 17 H s
324 -4.226819 14 H s 344 4.122786 16 H s
248 -4.095781 9 C py 218 -3.924862 8 C px
161 3.793956 6 C py 217 3.609503 8 C s
246 -3.360769 9 C s 43 -3.222926 2 C s
Vector 46 Occ=0.000000D+00 E= 3.959315D-02
MO Center= -1.9D-01, -1.4D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.020108 9 C s 130 -8.999297 5 C s
72 -8.247110 3 C s 131 -8.107812 5 C px
161 -5.849024 6 C py 159 4.262327 6 C s
43 -4.046081 2 C s 188 3.928335 7 C s
275 3.899773 10 C s 73 -3.370091 3 C px
Vector 47 Occ=0.000000D+00 E= 5.192918D-02
MO Center= 9.9D-01, 1.4D+00, -5.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.055551 8 C s 130 11.933358 5 C s
188 -8.326806 7 C s 190 6.878257 7 C py
159 -6.272793 6 C s 334 -6.284759 15 H s
43 -5.208714 2 C s 218 -4.983474 8 C px
275 -4.997730 10 C s 324 4.967929 14 H s
Vector 48 Occ=0.000000D+00 E= 5.919775D-02
MO Center= 1.5D+00, 5.3D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.546402 13 H s 304 -1.530037 12 H s
133 1.403486 5 C pz 75 -1.146362 3 C pz
220 -0.860759 8 C pz 162 -0.633034 6 C pz
278 -0.626394 10 C pz 249 0.261036 9 C pz
191 -0.243054 7 C pz 187 0.220183 7 C pz
Vector 49 Occ=0.000000D+00 E= 6.192832D-02
MO Center= -4.2D-03, -1.3D+00, 4.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.060644 2 C s 364 7.137265 18 H s
130 -5.778218 5 C s 354 -5.179190 17 H s
188 5.065075 7 C s 277 4.686363 10 C py
248 -4.211846 9 C py 72 -3.638771 3 C s
275 -3.387834 10 C s 74 2.663006 3 C py
Vector 50 Occ=0.000000D+00 E= 7.390562D-02
MO Center= -2.4D-01, -1.0D+00, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.386799 2 C s 131 16.846249 5 C px
246 -9.681823 9 C s 159 -8.805908 6 C s
74 8.363037 3 C py 45 6.349746 2 C py
73 6.180534 3 C px 188 -5.777871 7 C s
72 5.459603 3 C s 130 5.138779 5 C s
Vector 51 Occ=0.000000D+00 E= 7.746072D-02
MO Center= 1.0D+00, 3.8D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.388514 9 C pz 162 -1.357702 6 C pz
133 1.326592 5 C pz 75 -1.026520 3 C pz
304 -0.731612 12 H s 314 0.723590 13 H s
278 -0.671567 10 C pz 46 -0.464514 2 C pz
313 0.233269 13 H s 303 -0.223565 12 H s
Vector 52 Occ=0.000000D+00 E= 9.624575D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.980359 2 C s 131 15.541020 5 C px
217 13.826357 8 C s 130 11.756741 5 C s
159 -10.789552 6 C s 246 -8.941346 9 C s
73 7.510656 3 C px 72 7.346289 3 C s
188 -7.256568 7 C s 277 -5.956072 10 C py
Vector 53 Occ=0.000000D+00 E= 9.922141D-02
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.051461 8 C s 130 8.738420 5 C s
248 -7.968004 9 C py 275 -7.076872 10 C s
276 -4.655903 10 C px 131 4.531353 5 C px
73 -4.494830 3 C px 246 -4.484804 9 C s
160 -4.257366 6 C px 354 -4.153296 17 H s
Vector 54 Occ=0.000000D+00 E= 9.980852D-02
MO Center= 6.6D-01, -3.0D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.192928 5 C pz 304 -2.070079 12 H s
278 -1.945414 10 C pz 191 1.921183 7 C pz
314 1.891217 13 H s 162 -1.722335 6 C pz
75 -1.696177 3 C pz 73 -0.461072 3 C px
217 0.440412 8 C s 276 -0.396440 10 C px
Vector 55 Occ=0.000000D+00 E= 1.035781D-01
MO Center= 9.0D-01, 7.1D-02, -4.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.847092 8 C s 159 -14.807294 6 C s
275 -12.596103 10 C s 130 9.384012 5 C s
218 -9.107867 8 C px 188 -8.833986 7 C s
131 8.015184 5 C px 344 7.418273 16 H s
43 6.661669 2 C s 246 -6.194622 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082245D-01
MO Center= 2.5D+00, 1.2D+00, -2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.040831 3 C s 188 -6.788668 7 C s
218 -6.580255 8 C px 334 6.348774 15 H s
277 -6.015409 10 C py 130 5.946494 5 C s
43 5.793971 2 C s 344 5.763035 16 H s
190 -5.387146 7 C py 246 -4.860558 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141286D-01
MO Center= 7.1D-02, -1.4D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.486794 2 C pz 314 -2.446172 13 H s
130 2.315312 5 C s 304 2.232106 12 H s
220 1.789757 8 C pz 191 -1.455970 7 C pz
72 1.362625 3 C s 188 -1.355504 7 C s
190 1.346128 7 C py 217 1.291918 8 C s
Vector 58 Occ=0.000000D+00 E= 1.145278D-01
MO Center= 2.7D+00, 4.5D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.401056 5 C s 190 9.239027 7 C py
72 8.758925 3 C s 188 -8.525333 7 C s
354 8.394668 17 H s 132 7.675315 5 C py
334 -7.448109 15 H s 246 -7.189350 9 C s
277 -6.960559 10 C py 217 6.800229 8 C s
Vector 59 Occ=0.000000D+00 E= 1.187679D-01
MO Center= 1.1D+00, -1.2D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.389549 7 C s 246 -14.527955 9 C s
219 -11.691973 8 C py 364 9.884669 18 H s
277 8.585503 10 C py 275 -7.239324 10 C s
248 -6.920125 9 C py 324 -6.763587 14 H s
159 5.825826 6 C s 161 5.005696 6 C py
Vector 60 Occ=0.000000D+00 E= 1.263911D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.808255 9 C pz 220 3.638698 8 C pz
278 2.766328 10 C pz 191 -2.404310 7 C pz
162 1.425836 6 C pz 133 -1.356958 5 C pz
75 -0.518090 3 C pz 129 -0.499496 5 C pz
158 0.444425 6 C pz 247 -0.413576 9 C px
Vector 61 Occ=0.000000D+00 E= 1.282692D-01
MO Center= 9.8D-01, 3.7D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.529451 8 C s 188 -13.016960 7 C s
130 10.970657 5 C s 218 -9.140472 8 C px
159 -8.849287 6 C s 190 7.502464 7 C py
43 -7.066947 2 C s 246 6.620544 9 C s
73 -5.507141 3 C px 276 -5.276369 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302929D-01
MO Center= 4.8D-01, -1.1D+00, -7.9D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.424132 5 C s 217 20.434508 8 C s
43 -18.337482 2 C s 246 -14.568789 9 C s
248 -11.476460 9 C py 275 -10.864849 10 C s
218 -10.300760 8 C px 72 9.622685 3 C s
219 -7.954768 8 C py 131 7.729775 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391984D-01
MO Center= 6.4D-02, -5.7D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.303714 12 H s 314 -5.294811 13 H s
133 4.717393 5 C pz 46 4.506456 2 C pz
75 -2.999843 3 C pz 162 -2.616714 6 C pz
191 1.196454 7 C pz 249 -0.866705 9 C pz
73 -0.425924 3 C px 44 0.406093 2 C px
Vector 64 Occ=0.000000D+00 E= 1.407507D-01
MO Center= 6.6D-02, 6.9D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.742811 8 C s 275 -14.117138 10 C s
159 -12.864438 6 C s 190 10.271912 7 C py
161 -9.294443 6 C py 72 -8.357958 3 C s
189 -8.396904 7 C px 276 -7.936997 10 C px
73 -6.810964 3 C px 324 5.918026 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486775D-01
MO Center= 3.4D-01, 1.4D+00, 9.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.628691 2 C s 246 -21.780457 9 C s
74 16.462350 3 C py 131 15.536682 5 C px
73 14.628765 3 C px 188 13.828679 7 C s
161 13.597431 6 C py 190 -12.515068 7 C py
217 -12.324371 8 C s 324 -9.937849 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569394D-01
MO Center= 1.9D-01, -1.8D-02, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.152366 5 C pz 278 -4.427883 10 C pz
75 -3.251358 3 C pz 314 2.730323 13 H s
304 -2.713301 12 H s 191 -1.732791 7 C pz
249 1.426746 9 C pz 131 0.970495 5 C px
42 0.554077 2 C pz 43 0.531610 2 C s
Vector 67 Occ=0.000000D+00 E= 1.590735D-01
MO Center= -3.9D-01, -4.7D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.503208 2 C pz 304 5.683020 12 H s
314 -5.677634 13 H s 75 -3.880038 3 C pz
162 2.819100 6 C pz 249 1.376253 9 C pz
191 -1.296243 7 C pz 220 -0.703461 8 C pz
44 0.577500 2 C px 73 -0.545254 3 C px
Vector 68 Occ=0.000000D+00 E= 1.624579D-01
MO Center= -6.8D-01, -1.1D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.052306 2 C s 246 -15.005268 9 C s
131 13.242137 5 C px 73 8.920829 3 C px
74 7.730422 3 C py 276 6.652736 10 C px
248 -6.148832 9 C py 354 -6.027263 17 H s
44 5.701818 2 C px 189 5.479686 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659464D-01
MO Center= 1.1D+00, 8.8D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.723510 7 C s 246 -15.722350 9 C s
217 -13.264053 8 C s 43 12.909733 2 C s
219 -12.645729 8 C py 189 9.735738 7 C px
73 7.233697 3 C px 130 -7.017103 5 C s
74 6.081113 3 C py 334 -5.654736 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706787D-01
MO Center= 4.8D-01, -4.6D-02, -6.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.730542 5 C pz 162 -4.090672 6 C pz
191 4.034431 7 C pz 220 -3.948380 8 C pz
278 -3.308116 10 C pz 249 3.285389 9 C pz
313 -1.575582 13 H s 303 1.555939 12 H s
75 -1.345215 3 C pz 314 1.041473 13 H s
Vector 71 Occ=0.000000D+00 E= 1.737220D-01
MO Center= 5.0D-01, 2.3D-01, 3.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.315385 9 C s 217 -22.028028 8 C s
43 -20.320628 2 C s 188 -15.930594 7 C s
275 15.885900 10 C s 74 -13.156625 3 C py
247 11.759177 9 C px 219 10.627250 8 C py
159 10.017206 6 C s 248 8.882212 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784413D-01
MO Center= 3.2D-01, -1.4D+00, 1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.782840 8 C s 275 -18.064072 10 C s
159 -13.739316 6 C s 364 13.525532 18 H s
248 -12.205275 9 C py 218 -10.003340 8 C px
276 -9.463369 10 C px 277 9.073764 10 C py
130 8.936696 5 C s 354 -7.521725 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868939D-01
MO Center= -4.1D-01, 2.1D-01, 8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.659793 7 C s 130 42.800397 5 C s
72 32.253261 3 C s 43 -17.550887 2 C s
132 16.200202 5 C py 276 15.379958 10 C px
248 13.308494 9 C py 277 -11.305578 10 C py
131 10.621594 5 C px 160 10.618119 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002290D-01
MO Center= 2.4D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.455447 9 C s 188 -28.265656 7 C s
219 27.642610 8 C py 275 26.004233 10 C s
217 -22.538289 8 C s 248 19.946118 9 C py
189 -13.470205 7 C px 247 11.955180 9 C px
130 -11.436535 5 C s 72 -7.361749 3 C s
Vector 75 Occ=0.000000D+00 E= 2.089140D-01
MO Center= 6.8D-01, -9.8D-02, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.388764 5 C s 246 -59.914606 9 C s
72 44.265415 3 C s 131 27.085493 5 C px
43 -25.481910 2 C s 217 25.041025 8 C s
189 22.824069 7 C px 161 22.470689 6 C py
219 -22.299730 8 C py 275 -18.865362 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151334D-01
MO Center= 1.3D+00, 1.2D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.878694 8 C s 159 -23.533748 6 C s
275 -16.477309 10 C s 189 -13.755607 7 C px
72 -12.579391 3 C s 188 -11.709132 7 C s
43 10.549176 2 C s 218 -8.224187 8 C px
246 7.800563 9 C s 190 6.516026 7 C py
Vector 77 Occ=0.000000D+00 E= 2.206032D-01
MO Center= 1.2D-02, -8.4D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 5.990960 10 C pz 249 -5.058788 9 C pz
162 4.423959 6 C pz 133 -4.296687 5 C pz
220 4.058647 8 C pz 191 -4.026447 7 C pz
46 3.445356 2 C pz 314 -2.754520 13 H s
304 2.729300 12 H s 303 2.045481 12 H s
Vector 78 Occ=0.000000D+00 E= 2.208441D-01
MO Center= -1.0D-01, -2.1D-02, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.452912 8 C s 159 -44.835280 6 C s
131 37.493450 5 C px 188 -35.437806 7 C s
43 32.007160 2 C s 130 30.945543 5 C s
275 -29.278603 10 C s 190 15.642455 7 C py
218 -14.555006 8 C px 132 13.957715 5 C py
Vector 79 Occ=0.000000D+00 E= 2.255013D-01
MO Center= -1.7D-01, -2.4D-01, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.499439 2 C s 131 35.910462 5 C px
74 29.239894 3 C py 188 -27.808105 7 C s
159 -27.270546 6 C s 73 22.362395 3 C px
247 17.774636 9 C px 219 16.550894 8 C py
72 14.289875 3 C s 276 13.271304 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350476D-01
MO Center= 5.2D-02, 1.2D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.996853 5 C s 246 -19.965503 9 C s
72 19.301111 3 C s 43 -17.609670 2 C s
189 13.847105 7 C px 217 -12.759073 8 C s
74 -11.980547 3 C py 131 9.787079 5 C px
219 -9.103912 8 C py 159 8.465239 6 C s
Vector 81 Occ=0.000000D+00 E= 2.622956D-01
MO Center= 8.1D-01, 6.1D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.800698 8 C s 275 -21.928361 10 C s
219 -14.446481 8 C py 188 13.557779 7 C s
190 13.211054 7 C py 247 -13.076838 9 C px
246 -12.623151 9 C s 248 -12.612201 9 C py
160 -10.447081 6 C px 72 -8.712314 3 C s
Vector 82 Occ=0.000000D+00 E= 2.656074D-01
MO Center= 1.2D+00, 2.0D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.665420 7 C s 246 -28.406470 9 C s
219 -23.889121 8 C py 159 18.118991 6 C s
277 15.576669 10 C py 218 14.540581 8 C px
248 -14.294712 9 C py 247 -14.157755 9 C px
189 13.871123 7 C px 130 -13.393925 5 C s
Vector 83 Occ=0.000000D+00 E= 2.712167D-01
MO Center= 8.5D-02, 2.6D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.347715 7 C s 246 -34.677417 9 C s
43 23.105508 2 C s 219 -22.832520 8 C py
217 -18.854522 8 C s 189 16.190744 7 C px
130 -15.640338 5 C s 159 11.473744 6 C s
132 -8.801992 5 C py 74 8.726054 3 C py
Vector 84 Occ=0.000000D+00 E= 2.763089D-01
MO Center= -4.7D-01, -6.6D-01, 8.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.067540 8 C s 72 -32.720828 3 C s
276 -24.949408 10 C px 73 -23.025472 3 C px
188 22.909013 7 C s 248 -22.779235 9 C py
246 21.868759 9 C s 161 -21.410095 6 C py
275 -19.446728 10 C s 131 -18.068365 5 C px
Vector 85 Occ=0.000000D+00 E= 2.827223D-01
MO Center= -2.0D+00, 1.2D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.351860 5 C pz 46 -4.160563 2 C pz
304 -4.033062 12 H s 314 3.867856 13 H s
162 -3.324889 6 C pz 278 -2.632958 10 C pz
75 -2.291319 3 C pz 104 2.065739 4 O pz
191 1.995285 7 C pz 303 -1.647857 12 H s
Vector 86 Occ=0.000000D+00 E= 2.843327D-01
MO Center= 9.2D-01, 2.6D-01, -3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.733859 5 C s 43 -24.113985 2 C s
246 -22.782567 9 C s 72 20.030111 3 C s
217 18.852696 8 C s 161 14.720718 6 C py
218 -13.060352 8 C px 188 -11.779129 7 C s
275 -11.149868 10 C s 219 -10.611622 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891546D-01
MO Center= 1.1D+00, -2.8D-02, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.193089 2 C s 188 -15.643636 7 C s
247 15.265335 9 C px 159 -14.356053 6 C s
73 13.549027 3 C px 276 11.392663 10 C px
72 10.354887 3 C s 160 10.254828 6 C px
218 -9.141806 8 C px 354 -9.080211 17 H s
Vector 88 Occ=0.000000D+00 E= 3.022920D-01
MO Center= -1.4D+00, -7.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.161533 2 C s 217 -43.282180 8 C s
73 25.241101 3 C px 276 24.301036 10 C px
74 22.090306 3 C py 246 -19.527632 9 C s
72 19.296561 3 C s 131 18.599096 5 C px
160 13.530109 6 C px 275 13.341991 10 C s
Vector 89 Occ=0.000000D+00 E= 3.127844D-01
MO Center= -1.2D+00, -8.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 32.053503 9 C s 43 -25.771164 2 C s
72 -18.983728 3 C s 131 -17.802784 5 C px
276 -12.658538 10 C px 161 -10.445136 6 C py
73 -9.667142 3 C px 130 -9.712408 5 C s
74 -9.481684 3 C py 219 9.028525 8 C py
Vector 90 Occ=0.000000D+00 E= 3.143821D-01
MO Center= -2.6D+00, -9.0D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.542899 2 C pz 75 -5.683621 3 C pz
314 -5.594045 13 H s 304 5.454089 12 H s
17 -2.730884 1 O pz 104 2.088368 4 O pz
313 -1.765395 13 H s 303 1.455297 12 H s
42 1.438449 2 C pz 44 1.128292 2 C px
Vector 91 Occ=0.000000D+00 E= 3.188230D-01
MO Center= 5.5D-01, 6.5D-01, -5.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.141232 5 C s 43 23.598036 2 C s
188 22.804517 7 C s 74 20.564449 3 C py
190 -14.541207 7 C py 132 -14.284264 5 C py
72 -11.912330 3 C s 248 -11.188802 9 C py
218 10.786228 8 C px 73 8.693111 3 C px
Vector 92 Occ=0.000000D+00 E= 3.243213D-01
MO Center= -7.5D-01, -2.3D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.001998 5 C s 131 16.826547 5 C px
72 15.905438 3 C s 188 -15.818299 7 C s
246 -15.276676 9 C s 74 11.987249 3 C py
159 -9.345683 6 C s 161 8.353728 6 C py
276 7.804422 10 C px 160 7.537510 6 C px
Vector 93 Occ=0.000000D+00 E= 3.328149D-01
MO Center= 1.2D+00, 7.2D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.950373 7 C s 248 -23.301715 9 C py
246 -21.762154 9 C s 275 -14.595099 10 C s
190 -13.988789 7 C py 219 -13.514662 8 C py
277 13.046155 10 C py 217 12.203131 8 C s
161 11.518422 6 C py 160 -11.024483 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388801D-01
MO Center= 8.7D-01, 7.9D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.683236 8 C s 159 -24.332769 6 C s
218 -21.072102 8 C px 275 -20.572237 10 C s
72 -18.515109 3 C s 276 -17.566294 10 C px
43 12.638648 2 C s 160 -12.381262 6 C px
190 11.783232 7 C py 189 -10.366462 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524743D-01
MO Center= -9.0D-02, 1.5D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.666171 2 C s 74 26.110282 3 C py
217 -24.724016 8 C s 130 -22.942121 5 C s
73 20.925725 3 C px 132 -14.432184 5 C py
161 14.437066 6 C py 276 13.853044 10 C px
190 -13.374981 7 C py 188 12.871571 7 C s
Vector 96 Occ=0.000000D+00 E= 3.690224D-01
MO Center= -1.3D+00, -7.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.384986 8 C s 72 -25.170220 3 C s
276 -19.252951 10 C px 43 -17.503671 2 C s
74 -17.390757 3 C py 160 -16.603296 6 C px
73 -16.448756 3 C px 275 -14.828308 10 C s
188 13.123827 7 C s 246 12.581475 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760713D-01
MO Center= 4.5D-02, -9.3D-02, 4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.571762 8 C s 159 -10.288313 6 C s
190 7.743009 7 C py 275 -7.419801 10 C s
276 -7.054584 10 C px 188 -6.695424 7 C s
131 6.419511 5 C px 130 6.381970 5 C s
248 -5.954871 9 C py 160 -5.672150 6 C px
Vector 98 Occ=0.000000D+00 E= 4.032671D-01
MO Center= -2.5D-01, -1.5D-02, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.591721 5 C s 246 -29.654485 9 C s
72 21.900333 3 C s 131 20.599672 5 C px
217 15.912042 8 C s 188 -13.292141 7 C s
159 -12.690190 6 C s 14 11.039498 1 O s
161 10.427199 6 C py 275 -10.126239 10 C s
Vector 99 Occ=0.000000D+00 E= 4.107923D-01
MO Center= -9.0D-02, -4.6D-01, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.290596 2 C s 131 23.143552 5 C px
74 14.293059 3 C py 217 14.204902 8 C s
159 -13.782124 6 C s 246 -12.406422 9 C s
14 -10.547714 1 O s 364 9.554112 18 H s
271 -8.815772 10 C s 275 -8.775544 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145311D-01
MO Center= -1.4D+00, -1.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.303327 2 C s 130 -33.256310 5 C s
72 -24.158638 3 C s 188 16.980964 7 C s
246 12.774165 9 C s 161 -12.271914 6 C py
74 11.738731 3 C py 73 10.625454 3 C px
189 -8.814106 7 C px 160 -8.161229 6 C px
Vector 101 Occ=0.000000D+00 E= 4.357271D-01
MO Center= 1.4D+00, 5.0D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.481089 7 C s 72 9.960482 3 C s
217 -9.862038 8 C s 130 7.362952 5 C s
275 6.992595 10 C s 276 6.732557 10 C px
242 -5.962725 9 C s 160 5.839006 6 C px
155 4.693390 6 C s 248 4.674672 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370930D-01
MO Center= 1.9D+00, 5.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.450235 2 C s 217 -13.918664 8 C s
276 11.146058 10 C px 74 9.099858 3 C py
131 8.115642 5 C px 246 -7.668448 9 C s
73 7.618862 3 C px 72 6.564341 3 C s
218 6.052296 8 C px 160 5.705863 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401065D-01
MO Center= 1.1D+00, 3.6D-01, -7.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.071614 5 C pz 75 -1.195705 3 C pz
278 -1.175950 10 C pz 162 -0.901714 6 C pz
42 -0.673341 2 C pz 217 -0.615609 8 C s
71 0.569476 3 C pz 202 0.404367 7 C dyz
43 0.392161 2 C s 229 0.393165 8 C dxz
Vector 104 Occ=0.000000D+00 E= 4.572762D-01
MO Center= 3.1D-01, 1.6D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.762663 8 C s 131 11.143875 5 C px
246 -9.530767 9 C s 101 7.268959 4 O s
275 -6.547349 10 C s 132 6.368817 5 C py
130 6.224386 5 C s 74 -6.083191 3 C py
14 -5.462262 1 O s 155 -5.452799 6 C s
Vector 105 Occ=0.000000D+00 E= 4.672656D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.540354 2 C pz 304 3.878711 12 H s
314 -3.855229 13 H s 303 2.662087 12 H s
313 -2.608201 13 H s 75 -1.770408 3 C pz
278 1.291815 10 C pz 17 -1.156994 1 O pz
249 -0.872246 9 C pz 302 -0.831295 12 H s
Vector 106 Occ=0.000000D+00 E= 4.732155D-01
MO Center= 8.2D-02, 3.6D-02, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.173912 5 C s 43 14.856911 2 C s
246 13.687653 9 C s 72 -11.968982 3 C s
189 -7.753058 7 C px 161 -6.988891 6 C py
219 6.940886 8 C py 184 -5.657045 7 C s
68 5.522689 3 C s 74 5.077756 3 C py
Vector 107 Occ=0.000000D+00 E= 4.847532D-01
MO Center= 6.0D-01, 4.8D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.112796 5 C s 43 -24.688718 2 C s
72 21.106116 3 C s 188 -16.567448 7 C s
246 -10.058729 9 C s 160 9.594671 6 C px
189 9.288996 7 C px 74 -7.998439 3 C py
277 -7.752182 10 C py 161 6.595274 6 C py
Vector 108 Occ=0.000000D+00 E= 4.933464D-01
MO Center= 9.3D-02, 4.4D-02, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.849890 8 C s 43 -16.971227 2 C s
275 -15.861754 10 C s 131 -11.495767 5 C px
74 -11.061925 3 C py 68 -10.704229 3 C s
248 -10.639941 9 C py 276 -10.373314 10 C px
72 -8.164487 3 C s 271 7.719666 10 C s
Vector 109 Occ=0.000000D+00 E= 5.009592D-01
MO Center= -2.5D-01, -8.7D-01, 8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.348322 10 C pz 274 -0.835064 10 C pz
43 0.825857 2 C s 271 -0.816741 10 C s
75 0.713561 3 C pz 188 0.710107 7 C s
314 -0.709890 13 H s 303 -0.702448 12 H s
242 0.630028 9 C s 46 -0.622737 2 C pz
Vector 110 Occ=0.000000D+00 E= 5.025590D-01
MO Center= 1.2D+00, -2.7D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.206015 10 C s 242 9.500598 9 C s
246 -8.425304 9 C s 188 4.873587 7 C s
218 4.797587 8 C px 132 -4.715967 5 C py
74 4.569332 3 C py 213 -4.337002 8 C s
190 -4.150389 7 C py 101 -3.923560 4 O s
Vector 111 Occ=0.000000D+00 E= 5.146746D-01
MO Center= 8.2D-01, 6.0D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.895522 7 C s 43 17.616729 2 C s
130 -14.291716 5 C s 74 9.558964 3 C py
184 -7.489603 7 C s 132 -7.219248 5 C py
213 7.196794 8 C s 248 -7.162469 9 C py
246 -6.774618 9 C s 219 -6.039215 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156528D-01
MO Center= 2.3D+00, 4.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.745723 7 C s 43 2.567552 2 C s
130 -1.889450 5 C s 46 1.385874 2 C pz
314 -1.350770 13 H s 74 1.232450 3 C py
304 1.179059 12 H s 184 -0.949212 7 C s
213 0.941247 8 C s 39 0.929448 2 C s
Vector 113 Occ=0.000000D+00 E= 5.195213D-01
MO Center= -7.3D-01, -1.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.940534 8 C s 188 -13.003885 7 C s
39 11.724318 2 C s 130 11.120582 5 C s
131 8.919851 5 C px 132 8.621000 5 C py
74 -6.705784 3 C py 73 -6.638721 3 C px
246 6.004456 9 C s 160 -5.521646 6 C px
Vector 114 Occ=0.000000D+00 E= 5.256705D-01
MO Center= 1.1D+00, 5.1D-01, -6.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.456244 5 C pz 191 0.936271 7 C pz
187 -0.874420 7 C pz 303 -0.747097 12 H s
42 -0.690781 2 C pz 313 0.672249 13 H s
245 0.664393 9 C pz 278 -0.625805 10 C pz
217 0.603875 8 C s 43 -0.577207 2 C s
Vector 115 Occ=0.000000D+00 E= 5.598348D-01
MO Center= -1.9D-01, -6.4D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -3.047902 13 H s 42 2.946883 2 C pz
46 2.947351 2 C pz 75 -2.848293 3 C pz
303 2.720542 12 H s 304 1.198240 12 H s
278 1.150316 10 C pz 314 -1.054358 13 H s
162 0.982068 6 C pz 249 -0.911655 9 C pz
Vector 116 Occ=0.000000D+00 E= 5.612598D-01
MO Center= -3.7D-01, -5.8D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.664969 2 C s 188 9.110531 7 C s
130 -7.163419 5 C s 217 6.397946 8 C s
72 -6.317157 3 C s 39 6.112376 2 C s
160 -5.938540 6 C px 68 5.466309 3 C s
155 -4.885518 6 C s 184 4.595778 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713339D-01
MO Center= 2.7D-01, 9.3D-02, 1.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.597089 5 C pz 304 2.009911 12 H s
46 1.998527 2 C pz 314 -1.980682 13 H s
75 -1.828681 3 C pz 42 -1.563782 2 C pz
278 -1.376444 10 C pz 249 1.327088 9 C pz
158 -0.992130 6 C pz 245 -0.907702 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.847919D-01
MO Center= -7.2D-01, -1.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.792117 9 C s 72 21.002827 3 C s
217 -20.011072 8 C s 43 -17.747839 2 C s
130 17.165109 5 C s 159 14.126857 6 C s
189 14.062469 7 C px 161 11.974941 6 C py
219 -10.330363 8 C py 190 -8.954603 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918803D-01
MO Center= 1.1D+00, 3.7D-01, -6.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.264430 2 C pz 133 1.771359 5 C pz
220 1.664778 8 C pz 216 -1.532837 8 C pz
313 -1.209158 13 H s 303 1.153238 12 H s
71 -1.091168 3 C pz 191 -1.079959 7 C pz
249 -1.045273 9 C pz 187 1.003865 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068588D-01
MO Center= 1.4D+00, 1.5D-01, -7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.990119 8 C s 43 -18.100101 2 C s
213 -14.156892 8 C s 242 12.173225 9 C s
276 -11.306374 10 C px 275 -10.781278 10 C s
184 9.115155 7 C s 248 -8.783884 9 C py
271 -8.180258 10 C s 72 -7.924170 3 C s
Vector 121 Occ=0.000000D+00 E= 6.090848D-01
MO Center= 7.5D-01, 1.0D-02, -4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.847737 2 C pz 217 1.553938 8 C s
162 1.529219 6 C pz 303 1.252293 12 H s
191 -1.206368 7 C pz 158 -1.160494 6 C pz
313 -1.157256 13 H s 274 1.130373 10 C pz
278 -1.046453 10 C pz 314 0.962008 13 H s
Vector 122 Occ=0.000000D+00 E= 6.165566D-01
MO Center= -1.3D+00, -1.1D+00, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.130703 9 C s 72 -19.441435 3 C s
130 -19.085190 5 C s 131 -17.316287 5 C px
43 -13.398892 2 C s 73 -13.063802 3 C px
159 12.053785 6 C s 161 -11.059893 6 C py
74 -10.614965 3 C py 276 -10.193759 10 C px
Vector 123 Occ=0.000000D+00 E= 6.205649D-01
MO Center= 1.1D+00, 2.2D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.612389 8 C s 131 15.880736 5 C px
130 15.786967 5 C s 159 -15.850805 6 C s
275 -14.310045 10 C s 68 12.197607 3 C s
188 -12.141903 7 C s 248 -11.254775 9 C py
242 9.845787 9 C s 276 -8.182440 10 C px
Vector 124 Occ=0.000000D+00 E= 6.278457D-01
MO Center= 5.4D-01, -4.2D-01, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.983980 2 C s 39 13.787939 2 C s
74 12.170362 3 C py 73 11.805580 3 C px
217 -11.341698 8 C s 184 -9.451630 7 C s
130 -8.979489 5 C s 277 -8.504429 10 C py
247 7.722654 9 C px 242 7.310614 9 C s
Vector 125 Occ=0.000000D+00 E= 6.286981D-01
MO Center= 8.2D-02, -2.6D-01, 5.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.743292 2 C s 39 1.906919 2 C s
42 1.892228 2 C pz 74 1.824058 3 C py
73 1.803319 3 C px 159 -1.654037 6 C s
277 -1.324274 10 C py 313 -1.323496 13 H s
71 -1.222862 3 C pz 247 1.146543 9 C px
Vector 126 Occ=0.000000D+00 E= 6.326804D-01
MO Center= 1.3D+00, 2.9D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.624650 2 C s 159 -24.340927 6 C s
217 24.328982 8 C s 131 16.056867 5 C px
188 -15.863553 7 C s 213 -15.369708 8 C s
275 -11.859142 10 C s 39 11.413749 2 C s
74 11.458480 3 C py 246 -11.206539 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396582D-01
MO Center= 1.0D+00, 3.9D-01, -4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.417698 5 C pz 278 -2.968125 10 C pz
162 -2.837052 6 C pz 249 2.573970 9 C pz
220 -2.444809 8 C pz 191 2.395343 7 C pz
129 -1.611406 5 C pz 158 1.509992 6 C pz
216 1.370950 8 C pz 188 1.277476 7 C s
Vector 128 Occ=0.000000D+00 E= 6.423679D-01
MO Center= 1.3D+00, 2.8D-01, -8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.821508 7 C s 219 -16.338515 8 C py
247 -14.652611 9 C px 130 -13.313838 5 C s
246 -11.285362 9 C s 72 -10.851084 3 C s
159 10.501368 6 C s 155 9.090555 6 C s
275 -8.991058 10 C s 277 8.263804 10 C py
Vector 129 Occ=0.000000D+00 E= 6.598857D-01
MO Center= 1.4D-01, -2.3D-01, 2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.622242 2 C s 131 18.487647 5 C px
159 -11.146073 6 C s 74 9.233760 3 C py
68 -9.044353 3 C s 73 8.433165 3 C px
246 -7.514319 9 C s 213 7.415266 8 C s
184 6.817763 7 C s 39 6.763890 2 C s
Vector 130 Occ=0.000000D+00 E= 6.637204D-01
MO Center= 1.2D+00, 3.4D-01, -7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.200593 2 C s 129 -1.163517 5 C pz
46 -1.027000 2 C pz 133 0.892295 5 C pz
71 0.880294 3 C pz 304 -0.705573 12 H s
303 -0.646357 12 H s 42 -0.639195 2 C pz
314 0.623790 13 H s 245 0.575056 9 C pz
Vector 131 Occ=0.000000D+00 E= 6.714098D-01
MO Center= 9.2D-01, 3.3D-01, -1.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.562543 8 C s 130 10.587667 5 C s
188 -5.970363 7 C s 275 -5.440059 10 C s
218 -5.116609 8 C px 131 4.859934 5 C px
159 -4.863963 6 C s 246 -4.323165 9 C s
43 -4.099540 2 C s 72 3.497076 3 C s
Vector 132 Occ=0.000000D+00 E= 6.715782D-01
MO Center= 1.6D+00, 1.1D+00, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.765260 8 C s 130 47.858473 5 C s
188 -27.183830 7 C s 275 -23.317606 10 C s
218 -23.083109 8 C px 43 -22.056785 2 C s
131 20.249527 5 C px 159 -20.216753 6 C s
246 -18.093469 9 C s 72 16.002510 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754468D-01
MO Center= 9.7D-01, 1.4D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.651814 8 C s 246 -13.148250 9 C s
248 -11.765259 9 C py 242 11.390009 9 C s
275 -10.952605 10 C s 184 -9.497727 7 C s
131 8.621361 5 C px 219 -6.844111 8 C py
130 6.682580 5 C s 276 -6.474136 10 C px
Vector 134 Occ=0.000000D+00 E= 6.775691D-01
MO Center= 8.1D-01, 9.0D-01, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.925766 9 C s 43 -22.613786 2 C s
188 -22.597477 7 C s 190 19.500117 7 C py
161 -17.470522 6 C py 248 14.537951 9 C py
132 13.400999 5 C py 74 -13.102417 3 C py
277 -13.083900 10 C py 131 -9.764276 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915283D-01
MO Center= 5.9D-01, 1.7D-01, -1.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.293434 3 C pz 42 -0.862526 2 C pz
129 -0.680858 5 C pz 55 -0.550908 2 C dxz
231 -0.531909 8 C dyz 302 -0.487813 12 H s
312 0.485474 13 H s 200 -0.461519 7 C dxz
274 0.397175 10 C pz 43 0.379681 2 C s
Vector 136 Occ=0.000000D+00 E= 7.073308D-01
MO Center= 2.6D-01, 1.8D-01, 1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.298149 2 C s 74 11.987873 3 C py
271 -8.607036 10 C s 131 8.365386 5 C px
155 8.044945 6 C s 159 -7.995218 6 C s
73 7.372173 3 C px 130 -5.892832 5 C s
126 -5.622700 5 C s 132 -5.584868 5 C py
Vector 137 Occ=0.000000D+00 E= 7.147200D-01
MO Center= 6.0D-01, 1.0D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.768046 9 C s 131 -11.798134 5 C px
126 9.525241 5 C s 39 -9.293864 2 C s
242 -8.230801 9 C s 72 -7.324194 3 C s
43 -7.048648 2 C s 248 6.432128 9 C py
130 -6.193725 5 C s 155 5.963852 6 C s
Vector 138 Occ=0.000000D+00 E= 7.313446D-01
MO Center= -2.9D-01, -2.0D-01, 7.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.363055 3 C s 126 -14.539536 5 C s
39 -10.384445 2 C s 271 10.251781 10 C s
188 -7.989104 7 C s 217 7.428573 8 C s
14 7.320565 1 O s 184 6.498357 7 C s
130 6.419820 5 C s 213 -5.379430 8 C s
Vector 139 Occ=0.000000D+00 E= 7.421507D-01
MO Center= 5.9D-01, 1.6D-01, -1.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.760084 2 C pz 129 1.664035 5 C pz
42 1.575820 2 C pz 133 -1.451369 5 C pz
71 -1.339072 3 C pz 314 -1.244245 13 H s
304 1.227727 12 H s 313 -1.137159 13 H s
278 1.124689 10 C pz 303 1.119839 12 H s
Vector 140 Occ=0.000000D+00 E= 7.666026D-01
MO Center= 7.4D-02, 6.0D-02, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.250669 2 C pz 71 -1.128952 3 C pz
274 -0.735023 10 C pz 187 -0.638492 7 C pz
158 0.533222 6 C pz 313 -0.515473 13 H s
303 0.491399 12 H s 245 0.453351 9 C pz
340 0.449768 15 H pz 55 0.447469 2 C dxz
Vector 141 Occ=0.000000D+00 E= 7.709564D-01
MO Center= 1.6D+00, 5.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.227137 6 C s 184 -14.015611 7 C s
271 13.831220 10 C s 126 -12.791619 5 C s
213 11.583889 8 C s 242 -11.287575 9 C s
218 -5.328825 8 C px 127 -5.133455 5 C px
214 -4.963979 8 C px 275 -4.946950 10 C s
Vector 142 Occ=0.000000D+00 E= 7.789100D-01
MO Center= 1.4D+00, 2.2D-01, -9.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.898198 9 C s 188 -12.950036 7 C s
39 9.494179 2 C s 215 -8.259448 8 C py
217 7.951396 8 C s 242 -7.727795 9 C s
219 7.619851 8 C py 185 7.575466 7 C px
190 7.157815 7 C py 43 -6.637550 2 C s
Vector 143 Occ=0.000000D+00 E= 7.911398D-01
MO Center= 8.5D-01, 2.0D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.028673 8 C s 72 14.364542 3 C s
130 11.201639 5 C s 39 -11.122959 2 C s
188 -10.060328 7 C s 276 8.978230 10 C px
161 7.625764 6 C py 246 -7.284413 9 C s
275 6.821920 10 C s 160 6.656976 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004234D-01
MO Center= -5.2D-01, -2.1D-01, 9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.938679 3 C pz 129 -0.920229 5 C pz
133 0.776982 5 C pz 245 -0.673373 9 C pz
274 0.663243 10 C pz 300 -0.619980 11 H pz
42 -0.615729 2 C pz 84 -0.574512 3 C dxz
289 0.548666 10 C dyz 142 0.539310 5 C dxz
Vector 145 Occ=0.000000D+00 E= 8.108879D-01
MO Center= -3.2D-01, 2.7D-02, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.457878 2 C s 39 9.887199 2 C s
217 7.471603 8 C s 74 -6.789066 3 C py
271 6.444911 10 C s 70 5.654581 3 C py
188 5.677202 7 C s 73 -5.573877 3 C px
185 -4.743031 7 C px 276 -4.659307 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513406D-01
MO Center= -3.6D-02, -3.3D-01, 5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.789094 5 C py 272 -8.968465 10 C px
43 8.792543 2 C s 39 8.140503 2 C s
130 -8.060916 5 C s 155 -7.368747 6 C s
14 -5.650815 1 O s 242 5.526873 9 C s
156 5.372764 6 C px 188 4.833858 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663849D-01
MO Center= 7.4D-01, -6.3D-02, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.331422 8 C s 126 19.451565 5 C s
39 18.239798 2 C s 68 -15.316503 3 C s
43 -9.963291 2 C s 276 -9.940649 10 C px
73 -9.008659 3 C px 74 -8.119757 3 C py
160 -7.121603 6 C px 248 -7.056277 9 C py
Vector 148 Occ=0.000000D+00 E= 9.243207D-01
MO Center= 9.9D-02, -4.4D-01, 2.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.138775 5 C pz 274 0.973546 10 C pz
86 0.959164 3 C dyz 278 -0.943180 10 C pz
245 -0.835710 9 C pz 129 -0.778841 5 C pz
84 0.681501 3 C dxz 360 0.645607 17 H pz
158 -0.543941 6 C pz 289 0.544137 10 C dyz
Vector 149 Occ=0.000000D+00 E= 9.338491D-01
MO Center= 1.4D+00, 5.0D-01, -9.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.371153 10 C s 155 -10.010559 6 C s
128 7.871341 5 C py 273 7.639092 10 C py
186 -7.482320 7 C py 157 7.327104 6 C py
244 -5.686310 9 C py 242 -5.182917 9 C s
246 -5.109112 9 C s 184 4.987502 7 C s
Vector 150 Occ=0.000000D+00 E= 9.417987D-01
MO Center= -3.6D-01, -2.7D-01, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.527796 5 C py 155 -11.768561 6 C s
271 11.518920 10 C s 70 -7.361827 3 C py
217 -6.337030 8 C s 246 -5.749302 9 C s
72 5.599051 3 C s 101 5.552004 4 O s
131 4.989412 5 C px 39 -4.820638 2 C s
Vector 151 Occ=0.000000D+00 E= 9.431822D-01
MO Center= 7.3D-01, -4.8D-02, -4.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.369308 5 C py 155 -2.929986 6 C s
271 2.887171 10 C s 70 -1.771580 3 C py
217 -1.542659 8 C s 101 1.386638 4 O s
46 1.332824 2 C pz 246 -1.330110 9 C s
72 1.315877 3 C s 304 1.285642 12 H s
Vector 152 Occ=0.000000D+00 E= 9.564603D-01
MO Center= 1.6D-02, 3.2D-02, 4.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.756653 5 C s 246 -11.826774 9 C s
131 10.469038 5 C px 72 9.611607 3 C s
68 -8.049169 3 C s 188 -7.346887 7 C s
127 -7.113921 5 C px 242 -6.363797 9 C s
271 5.483062 10 C s 69 -5.204070 3 C px
Vector 153 Occ=0.000000D+00 E= 9.839156D-01
MO Center= 1.1D-02, -1.7D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.805702 10 C s 213 8.004964 8 C s
242 -6.882888 9 C s 188 -6.780931 7 C s
126 6.387258 5 C s 128 6.169906 5 C py
39 -5.495907 2 C s 214 -5.388205 8 C px
277 -4.891087 10 C py 132 4.409385 5 C py
Vector 154 Occ=0.000000D+00 E= 9.968354D-01
MO Center= -3.6D-01, -7.0D-01, 5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.187922 2 C pz 71 -1.243011 3 C pz
129 0.924993 5 C pz 158 -0.911147 6 C pz
187 0.889121 7 C pz 303 0.882176 12 H s
245 0.874525 9 C pz 313 -0.875604 13 H s
216 -0.853071 8 C pz 86 0.789397 3 C dyz
Vector 155 Occ=0.000000D+00 E= 1.003547D+00
MO Center= 1.7D-01, -2.4D-02, 4.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.431309 5 C px 43 6.335398 2 C s
39 6.194241 2 C s 68 -5.924652 3 C s
242 5.829255 9 C s 132 5.768424 5 C py
213 -5.053481 8 C s 155 -4.634169 6 C s
188 -4.236136 7 C s 276 4.136948 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007738D+00
MO Center= 9.3D-01, 2.6D-01, -5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.898661 5 C pz 158 -1.338649 6 C pz
216 1.268116 8 C pz 287 1.027922 10 C dxz
245 -0.973334 9 C pz 200 -0.935012 7 C dxz
173 0.866565 6 C dyz 71 -0.628688 3 C pz
55 -0.625459 2 C dxz 260 -0.624577 9 C dyz
Vector 157 Occ=0.000000D+00 E= 1.038633D+00
MO Center= 9.5D-01, 9.5D-01, 1.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.454202 2 C s 43 4.225803 2 C s
128 -4.050271 5 C py 70 3.530955 3 C py
127 3.305913 5 C px 155 3.227811 6 C s
271 -3.194590 10 C s 72 2.804744 3 C s
246 -2.809348 9 C s 73 2.606324 3 C px
Vector 158 Occ=0.000000D+00 E= 1.038712D+00
MO Center= -1.2D+00, -2.6D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.673821 2 C s 43 10.073107 2 C s
128 -9.713910 5 C py 70 8.458780 3 C py
127 7.996059 5 C px 155 7.663901 6 C s
271 -7.701581 10 C s 72 7.017939 3 C s
246 -7.037456 9 C s 73 6.287084 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056774D+00
MO Center= 9.0D-01, -3.9D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.816267 10 C pz 245 1.765520 9 C pz
129 1.417741 5 C pz 216 -1.166176 8 C pz
231 0.927181 8 C dyz 370 0.873726 18 H pz
171 0.772861 6 C dxz 158 -0.746424 6 C pz
142 0.677556 5 C dxz 249 -0.651409 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.074907D+00
MO Center= -3.7D-01, -5.5D-01, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.184169 5 C s 155 -3.810998 6 C s
43 3.724580 2 C s 68 -3.646450 3 C s
39 2.954361 2 C s 213 -2.929889 8 C s
130 -2.102865 5 C s 271 -2.014490 10 C s
72 -1.967580 3 C s 42 -1.769911 2 C pz
Vector 161 Occ=0.000000D+00 E= 1.075102D+00
MO Center= 3.3D-01, 1.0D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.944106 5 C s 155 -9.769304 6 C s
43 9.609532 2 C s 68 -8.627184 3 C s
213 -7.368765 8 C s 39 7.130868 2 C s
130 -5.878585 5 C s 72 -5.468191 3 C s
271 -4.924500 10 C s 159 -4.233069 6 C s
Vector 162 Occ=0.000000D+00 E= 1.078878D+00
MO Center= -8.3D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.962490 5 C s 72 19.793780 3 C s
242 -14.979187 9 C s 246 -14.374797 9 C s
188 -13.210992 7 C s 184 -11.579320 7 C s
213 10.240781 8 C s 155 9.100840 6 C s
271 8.751978 10 C s 161 8.702544 6 C py
Vector 163 Occ=0.000000D+00 E= 1.099935D+00
MO Center= 1.0D+00, -8.5D-02, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.565731 10 C s 155 9.772981 6 C s
128 -8.120607 5 C py 72 6.805635 3 C s
242 6.598807 9 C s 217 -5.309068 8 C s
130 5.000034 5 C s 184 -4.643162 7 C s
157 -4.276503 6 C py 70 4.242805 3 C py
Vector 164 Occ=0.000000D+00 E= 1.105070D+00
MO Center= -7.0D-01, -2.4D-01, 9.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.153109 2 C s 127 11.617920 5 C px
68 10.803109 3 C s 126 -10.049187 5 C s
39 8.992671 2 C s 131 9.004685 5 C px
69 8.376467 3 C px 14 -6.612882 1 O s
271 -5.980437 10 C s 74 4.650655 3 C py
Vector 165 Occ=0.000000D+00 E= 1.106983D+00
MO Center= 4.7D-01, 1.5D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.027327 2 C s 127 1.751501 5 C px
271 -1.444751 10 C s 39 1.427884 2 C s
131 1.412011 5 C px 68 1.382792 3 C s
260 -1.179591 9 C dyz 75 -1.135878 3 C pz
126 -1.125066 5 C s 69 1.065523 3 C px
Vector 166 Occ=0.000000D+00 E= 1.121418D+00
MO Center= -6.8D-01, 4.7D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.715479 10 C s 127 -19.583724 5 C px
155 19.145475 6 C s 68 -16.624292 3 C s
213 16.292591 8 C s 242 -16.255852 9 C s
43 -15.257961 2 C s 184 -13.458502 7 C s
74 -11.845029 3 C py 246 11.834732 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126444D+00
MO Center= -9.7D-01, 3.7D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.091412 3 C pz 100 1.701171 4 O pz
46 -1.583581 2 C pz 104 -1.523255 4 O pz
55 -1.255437 2 C dxz 84 1.149592 3 C dxz
133 -1.107790 5 C pz 314 0.842483 13 H s
304 -0.824087 12 H s 229 0.751345 8 C dxz
Vector 168 Occ=0.000000D+00 E= 1.135655D+00
MO Center= 3.1D-01, 3.6D-02, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.534070 9 C s 126 23.590262 5 C s
155 -23.366794 6 C s 184 23.094968 7 C s
213 -21.084545 8 C s 271 -14.422715 10 C s
217 -10.707216 8 C s 186 -10.496084 7 C py
214 10.315806 8 C px 243 -8.056589 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151528D+00
MO Center= -1.2D+00, -3.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.778913 5 C pz 304 -1.487532 12 H s
46 -1.401704 2 C pz 129 -1.339080 5 C pz
314 1.323276 13 H s 13 -1.206856 1 O pz
43 1.151411 2 C s 100 -1.070253 4 O pz
162 -0.967529 6 C pz 274 0.965721 10 C pz
Vector 170 Occ=0.000000D+00 E= 1.153776D+00
MO Center= -1.2D+00, -6.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.880344 2 C s 184 -19.620528 7 C s
213 18.492976 8 C s 155 18.189067 6 C s
242 -16.530059 9 C s 271 15.784288 10 C s
130 -14.421846 5 C s 126 -11.926697 5 C s
127 -8.621197 5 C px 186 8.555260 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162674D+00
MO Center= -1.8D-01, 7.0D-02, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.220166 10 C s 126 -14.996020 5 C s
184 -13.435646 7 C s 68 11.736650 3 C s
155 10.784790 6 C s 242 -10.374896 9 C s
213 9.151609 8 C s 273 8.260110 10 C py
217 -8.108021 8 C s 188 7.242642 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175117D+00
MO Center= 1.0D+00, -3.6D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.763851 8 C s 43 -10.824521 2 C s
276 -8.223653 10 C px 74 -7.853974 3 C py
73 -7.077749 3 C px 275 -7.031711 10 C s
155 -6.994332 6 C s 72 -6.595687 3 C s
242 5.950857 9 C s 184 -5.391595 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179491D+00
MO Center= -8.2D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.070007 5 C s 271 -18.616600 10 C s
184 16.383777 7 C s 155 -14.331399 6 C s
213 -14.378281 8 C s 39 -12.730404 2 C s
127 10.403449 5 C px 242 10.048423 9 C s
273 -9.020660 10 C py 186 -6.430978 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203445D+00
MO Center= 3.2D-01, 4.6D-01, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.983635 7 C s 271 -17.056361 10 C s
127 13.033990 5 C px 130 12.794984 5 C s
68 12.699972 3 C s 242 12.711081 9 C s
155 -11.549938 6 C s 188 -10.834401 7 C s
156 -9.598547 6 C px 72 8.529743 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219934D+00
MO Center= -1.5D+00, -9.5D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.007745 2 C pz 57 2.375076 2 C dyz
314 -2.051396 13 H s 304 2.019328 12 H s
13 1.559645 1 O pz 302 -1.268747 12 H s
312 1.257375 13 H s 75 -1.157742 3 C pz
17 -1.100925 1 O pz 303 1.073708 12 H s
Vector 176 Occ=0.000000D+00 E= 1.222030D+00
MO Center= -6.4D-02, 4.1D-01, 5.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.877315 9 C s 155 10.559251 6 C s
217 -9.032658 8 C s 130 -8.859958 5 C s
126 8.108575 5 C s 68 -7.936043 3 C s
184 7.904069 7 C s 128 -7.325172 5 C py
213 -7.105272 8 C s 219 6.969138 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225126D+00
MO Center= 4.2D-01, -7.6D-02, -7.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.872080 8 C s 126 -18.031933 5 C s
242 -10.748576 9 C s 43 10.660134 2 C s
244 -7.720484 9 C py 184 -6.925013 7 C s
214 -6.609944 8 C px 155 6.145513 6 C s
186 5.403663 7 C py 271 5.405250 10 C s
Vector 178 Occ=0.000000D+00 E= 1.246538D+00
MO Center= -3.6D-01, -5.5D-01, 7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.537371 2 C dxz 42 1.508951 2 C pz
57 1.441621 2 C dyz 200 -1.397270 7 C dxz
287 -1.175193 10 C dxz 86 0.989801 3 C dyz
46 -0.873432 2 C pz 231 0.849987 8 C dyz
84 0.638125 3 C dxz 144 0.578241 5 C dyz
Vector 179 Occ=0.000000D+00 E= 1.254918D+00
MO Center= 7.4D-02, -1.5D-02, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.786221 2 C s 246 8.374411 9 C s
68 7.888670 3 C s 159 -6.707354 6 C s
72 -6.658405 3 C s 189 -6.660973 7 C px
217 6.389131 8 C s 219 6.089698 8 C py
242 -5.994469 9 C s 74 5.791925 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258256D+00
MO Center= -2.7D-01, -7.7D-02, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.998794 8 C s 43 8.265437 2 C s
184 -8.304858 7 C s 39 7.970488 2 C s
68 7.803654 3 C s 275 -6.658769 10 C s
131 6.392803 5 C px 159 -5.672752 6 C s
242 -5.614072 9 C s 156 4.809220 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286839D+00
MO Center= 7.4D-01, 2.2D-01, -2.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.938044 5 C s 43 10.809194 2 C s
217 -9.639726 8 C s 271 -8.582893 10 C s
68 -7.841625 3 C s 74 7.039876 3 C py
246 -6.946279 9 C s 242 6.756560 9 C s
73 6.136360 3 C px 188 5.930533 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290102D+00
MO Center= 6.7D-01, 6.6D-02, -2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.605331 2 C pz 42 1.471245 2 C pz
144 1.461515 5 C dyz 231 1.413403 8 C dyz
171 1.341043 6 C dxz 260 1.268279 9 C dyz
314 1.264560 13 H s 304 -1.201042 12 H s
258 1.192759 9 C dxz 302 1.105516 12 H s
Vector 183 Occ=0.000000D+00 E= 1.300249D+00
MO Center= 3.4D-01, 3.6D-01, 1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.686258 5 C s 271 -17.541054 10 C s
68 14.011011 3 C s 217 -12.518930 8 C s
155 -9.661326 6 C s 159 9.297794 6 C s
242 6.896221 9 C s 275 6.915530 10 C s
127 6.409407 5 C px 273 -6.388988 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316365D+00
MO Center= 1.1D+00, 5.7D-02, -6.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.658681 2 C s 43 6.471768 2 C s
97 -6.484156 4 O s 70 4.942848 3 C py
242 -4.336196 9 C s 128 -3.980268 5 C py
217 3.880739 8 C s 69 -3.548113 3 C px
68 -3.451691 3 C s 159 -3.208277 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333863D+00
MO Center= 1.6D-01, 2.1D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.312415 2 C pz 55 1.573011 2 C dxz
231 -1.474421 8 C dyz 86 1.344028 3 C dyz
173 1.319005 6 C dyz 71 -1.231464 3 C pz
200 1.217246 7 C dxz 287 1.212665 10 C dxz
312 -1.112020 13 H s 129 1.057956 5 C pz
Vector 186 Occ=0.000000D+00 E= 1.336257D+00
MO Center= 1.7D+00, 1.4D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.611506 5 C s 242 11.197132 9 C s
246 -8.979140 9 C s 271 -8.789241 10 C s
72 8.519960 3 C s 131 8.532133 5 C px
189 4.352295 7 C px 277 -4.200133 10 C py
188 -4.150980 7 C s 155 -3.597203 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339447D+00
MO Center= 8.7D-01, 4.3D-01, -4.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.220241 9 C s 242 -10.138311 9 C s
215 -9.241210 8 C py 188 -9.159393 7 C s
271 -8.688162 10 C s 43 -7.640893 2 C s
217 6.907404 8 C s 244 -6.689259 9 C py
68 6.559613 3 C s 73 -6.074681 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347497D+00
MO Center= 8.1D-01, 1.2D-01, -3.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.095172 2 C s 155 -11.490672 6 C s
242 -11.218780 9 C s 217 -10.541707 8 C s
271 9.406098 10 C s 213 9.134110 8 C s
131 8.717857 5 C px 72 8.133613 3 C s
276 7.992762 10 C px 246 -6.846465 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362551D+00
MO Center= 9.2D-01, 4.1D-01, -5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.109836 6 C s 184 -12.960370 7 C s
43 11.092578 2 C s 242 10.638019 9 C s
185 10.118408 7 C px 272 -8.894163 10 C px
156 8.446525 6 C px 243 -8.218755 9 C px
215 -7.482468 8 C py 126 -7.238006 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373795D+00
MO Center= 1.2D+00, 3.6D-01, -7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.103359 10 C dyz 202 1.918058 7 C dyz
42 1.392748 2 C pz 171 1.321949 6 C dxz
200 1.277823 7 C dxz 258 -1.153332 9 C dxz
142 0.966611 5 C dxz 302 0.947264 12 H s
312 -0.929670 13 H s 229 -0.818132 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383168D+00
MO Center= 9.8D-01, 2.1D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 2.070486 8 C dxz 142 -1.707968 5 C dxz
258 -1.521785 9 C dxz 84 -1.125254 3 C dxz
260 1.092806 9 C dyz 173 -1.047626 6 C dyz
55 1.015861 2 C dxz 71 -0.942781 3 C pz
144 -0.946238 5 C dyz 42 0.931313 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.384038D+00
MO Center= 9.9D-01, 2.3D-01, -5.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.905300 7 C s 242 8.801368 9 C s
217 8.582434 8 C s 126 -7.302344 5 C s
213 -6.835510 8 C s 214 5.066261 8 C px
246 -4.567491 9 C s 275 -4.454778 10 C s
271 -4.390341 10 C s 130 3.980513 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400050D+00
MO Center= 4.1D-01, 4.3D-01, 4.6D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.861723 5 C s 155 -8.877650 6 C s
213 -8.738298 8 C s 68 -7.371490 3 C s
188 -7.403570 7 C s 271 6.958324 10 C s
157 6.199387 6 C py 186 -4.684954 7 C py
247 4.153005 9 C px 70 3.742311 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408230D+00
MO Center= 3.7D-01, 1.1D-01, 7.9D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.116669 7 C s 155 -8.208873 6 C s
246 8.195293 9 C s 97 -7.070572 4 O s
69 -6.812420 3 C px 68 6.717788 3 C s
242 6.437967 9 C s 213 -6.381198 8 C s
219 5.666578 8 C py 189 -5.073012 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417394D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.983376 8 C s 184 -16.577516 7 C s
271 15.446307 10 C s 242 -14.953838 9 C s
246 7.421616 9 C s 128 6.340588 5 C py
161 -6.310990 6 C py 72 -6.019262 3 C s
214 -5.942034 8 C px 244 -5.886317 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428548D+00
MO Center= -2.3D-01, -2.4D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.687640 6 C s 43 13.009842 2 C s
242 -9.165881 9 C s 130 -8.861892 5 C s
213 8.876593 8 C s 70 7.518187 3 C py
97 -6.680890 4 O s 184 -6.646186 7 C s
74 6.376125 3 C py 73 6.176979 3 C px
Vector 197 Occ=0.000000D+00 E= 1.435783D+00
MO Center= -1.4D+00, -1.7D+00, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.278025 2 C pz 302 3.382094 12 H s
312 -3.364813 13 H s 313 -2.947853 13 H s
303 2.911121 12 H s 57 -2.603693 2 C dyz
55 2.322655 2 C dxz 38 2.014049 2 C pz
310 1.793988 12 H pz 128 -1.619314 5 C py
Vector 198 Occ=0.000000D+00 E= 1.438698D+00
MO Center= 1.1D-02, 9.2D-02, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.239535 5 C py 157 12.924650 6 C py
155 -12.834196 6 C s 272 -11.877266 10 C px
184 9.189624 7 C s 185 8.606038 7 C px
215 -8.531493 8 C py 243 -7.506168 9 C px
126 7.015044 5 C s 156 6.809693 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487150D+00
MO Center= 6.5D-01, -1.6D-01, -2.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.444858 5 C s 271 -17.099388 10 C s
155 -14.134963 6 C s 68 -11.620181 3 C s
184 10.449799 7 C s 242 10.475199 9 C s
217 -8.345970 8 C s 273 -6.986351 10 C py
130 -5.973313 5 C s 275 5.788236 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494180D+00
MO Center= -2.2D-01, -2.5D-01, 6.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.692336 10 C s 130 13.169817 5 C s
126 -12.678139 5 C s 188 -11.905806 7 C s
242 -10.973108 9 C s 155 10.823791 6 C s
213 10.555045 8 C s 217 10.323430 8 C s
68 8.505048 3 C s 131 8.054997 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511218D+00
MO Center= -1.2D+00, -1.2D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.095424 5 C s 39 15.024387 2 C s
43 14.749115 2 C s 271 -11.492237 10 C s
155 -10.342549 6 C s 184 9.780822 7 C s
217 9.130960 8 C s 242 8.220565 9 C s
68 -7.853695 3 C s 213 -6.183750 8 C s
Vector 202 Occ=0.000000D+00 E= 1.531820D+00
MO Center= 6.2D-02, 4.4D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.331207 7 C s 155 11.928568 6 C s
184 -11.864223 7 C s 213 8.526538 8 C s
246 -8.522673 9 C s 190 -6.807561 7 C py
248 -6.492175 9 C py 277 6.029476 10 C py
132 -5.608318 5 C py 159 5.539490 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537182D+00
MO Center= 1.9D+00, 3.8D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.515559 8 C s 130 25.538099 5 C s
275 -16.332322 10 C s 159 -14.942974 6 C s
188 -13.069825 7 C s 131 12.851485 5 C px
246 -12.632008 9 C s 218 -12.264784 8 C px
213 -10.940940 8 C s 248 -9.605253 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544628D+00
MO Center= -5.1D-02, -7.0D-01, 4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.224561 9 C s 271 -13.646081 10 C s
213 -12.177504 8 C s 155 -12.103235 6 C s
126 10.485324 5 C s 184 8.794925 7 C s
128 7.523730 5 C py 39 6.682943 2 C s
97 5.779006 4 O s 70 -5.334059 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567524D+00
MO Center= 1.2D+00, 5.5D-01, -8.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.228676 7 C dyz 229 -2.177222 8 C dxz
289 2.139550 10 C dyz 260 -2.019466 9 C dyz
142 -1.959300 5 C dxz 171 1.808452 6 C dxz
133 1.601018 5 C pz 278 -1.461693 10 C pz
162 -1.445011 6 C pz 191 1.399409 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.574741D+00
MO Center= 6.7D-01, 3.9D-01, -1.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.634755 6 C s 43 15.252106 2 C s
246 -12.887191 9 C s 184 -11.403878 7 C s
188 10.409478 7 C s 190 -10.038473 7 C py
74 9.673066 3 C py 271 -9.256806 10 C s
217 -8.538389 8 C s 161 8.219308 6 C py
Vector 207 Occ=0.000000D+00 E= 1.602109D+00
MO Center= -8.6D-01, -6.9D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.878375 2 C s 271 12.439524 10 C s
128 10.681743 5 C py 126 -10.442034 5 C s
131 9.351547 5 C px 73 7.263115 3 C px
159 -6.778342 6 C s 272 -6.071355 10 C px
74 5.818050 3 C py 246 -5.243107 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604305D+00
MO Center= 1.1D+00, 4.1D-01, -4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.179896 2 C s 144 3.053942 5 C dyz
287 -2.785141 10 C dxz 231 -2.398143 8 C dyz
173 2.303421 6 C dyz 200 2.269870 7 C dxz
258 -2.084487 9 C dxz 271 2.078162 10 C s
128 1.852527 5 C py 126 -1.768957 5 C s
Vector 209 Occ=0.000000D+00 E= 1.643370D+00
MO Center= -1.6D+00, -8.5D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.673912 2 C s 68 -12.876763 3 C s
126 12.806295 5 C s 217 10.897713 8 C s
35 -8.133712 2 C s 130 7.428674 5 C s
43 -6.335768 2 C s 155 -6.236431 6 C s
97 -6.060548 4 O s 58 -5.930953 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694451D+00
MO Center= 3.1D-01, 5.6D-02, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.421781 2 C s 126 -6.346410 5 C s
188 -5.272001 7 C s 130 4.694632 5 C s
218 -4.486166 8 C px 277 -4.386896 10 C py
155 4.252503 6 C s 69 4.000665 3 C px
72 3.668064 3 C s 159 -3.617709 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702664D+00
MO Center= 7.8D-02, 1.3D-01, 3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.616122 5 C s 43 -12.379138 2 C s
130 8.014199 5 C s 68 -7.951409 3 C s
69 -7.331371 3 C px 271 -7.104229 10 C s
155 -7.016109 6 C s 184 6.826574 7 C s
242 6.002736 9 C s 213 -5.883787 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742404D+00
MO Center= 1.3D+00, 4.1D-01, -8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.872614 7 C s 246 3.714386 9 C s
39 3.587697 2 C s 219 3.559510 8 C py
247 3.099648 9 C px 43 2.936752 2 C s
242 2.840624 9 C s 352 -2.848128 17 H s
189 -2.820130 7 C px 362 -2.830238 18 H s
Vector 213 Occ=0.000000D+00 E= 1.783629D+00
MO Center= 1.4D-01, -4.9D-01, 3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.326393 2 C s 271 -10.602128 10 C s
127 6.304621 5 C px 126 6.069939 5 C s
242 5.749812 9 C s 128 -5.208354 5 C py
70 4.907116 3 C py 273 -4.783899 10 C py
68 -3.559378 3 C s 35 -3.283546 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800616D+00
MO Center= -2.0D+00, -1.5D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.732823 5 C dxz 86 1.376038 3 C dyz
84 1.270420 3 C dxz 113 -1.198745 4 O dxz
289 -1.137420 10 C dyz 57 1.036786 2 C dyz
28 0.983017 1 O dyz 171 -0.766515 6 C dxz
115 -0.750464 4 O dyz 260 0.595269 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.877007D+00
MO Center= 1.5D+00, 7.5D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.497713 2 C s 43 4.894950 2 C s
246 -4.577234 9 C s 185 3.867238 7 C px
215 -3.791885 8 C py 128 3.615372 5 C py
199 3.448153 7 C dxy 69 3.358618 3 C px
131 3.253076 5 C px 141 -3.266409 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.895868D+00
MO Center= -2.2D+00, -8.6D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.559805 2 C dyz 84 1.783109 3 C dxz
142 1.541637 5 C dxz 302 -1.486900 12 H s
312 1.492193 13 H s 28 -1.385405 1 O dyz
115 -1.013822 4 O dyz 86 0.968947 3 C dyz
42 -0.948051 2 C pz 304 0.931175 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924496D+00
MO Center= -6.1D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.662696 2 C s 155 -8.208671 6 C s
184 7.064814 7 C s 170 -5.527351 6 C dxy
127 4.875507 5 C px 213 -4.665101 8 C s
156 -3.872292 6 C px 199 -3.867570 7 C dxy
35 -3.812630 2 C s 69 3.822975 3 C px
Vector 218 Occ=0.000000D+00 E= 1.963995D+00
MO Center= -2.2D+00, -7.3D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.728422 2 C dxz 86 -1.288580 3 C dyz
26 1.157472 1 O dxz 28 1.071285 1 O dyz
144 1.060253 5 C dyz 13 0.961929 1 O pz
57 -0.921477 2 C dyz 115 -0.911761 4 O dyz
113 0.904270 4 O dxz 100 0.661713 4 O pz
Vector 219 Occ=0.000000D+00 E= 1.982500D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.529602 8 C s 213 6.452942 8 C s
242 -4.524822 9 C s 257 -4.078832 9 C dxy
228 -3.974055 8 C dxy 244 -3.130941 9 C py
275 -3.120701 10 C s 230 2.853673 8 C dyy
72 -2.813256 3 C s 155 -2.382440 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999418D+00
MO Center= 1.9D+00, 7.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.211609 7 C s 39 -4.487274 2 C s
43 -4.317885 2 C s 198 3.535404 7 C dxx
286 -3.441105 10 C dxy 213 -3.413635 8 C s
155 -3.353678 6 C s 159 3.037447 6 C s
217 -3.016520 8 C s 230 -2.839814 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.038165D+00
MO Center= 9.0D-01, 1.4D-01, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.858535 9 C s 184 7.950860 7 C s
213 -7.412320 8 C s 271 -7.145596 10 C s
155 -6.870552 6 C s 126 5.350792 5 C s
257 5.288547 9 C dxy 286 4.818830 10 C dxy
127 4.289262 5 C px 214 3.949652 8 C px
Vector 222 Occ=0.000000D+00 E= 2.095996D+00
MO Center= 3.3D-01, 1.5D-01, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.625648 9 C s 213 -6.963171 8 C s
267 -6.833298 10 C s 184 6.692849 7 C s
39 -6.639182 2 C s 68 6.464052 3 C s
140 6.421583 5 C dxx 151 -6.016300 6 C s
169 -5.993198 6 C dxx 217 -5.708675 8 C s
Vector 223 Occ=0.000000D+00 E= 2.142586D+00
MO Center= -1.2D+00, -3.4D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.452041 5 C dxy 43 -4.760076 2 C s
83 4.169649 3 C dxy 170 3.400146 6 C dxy
69 -3.298002 3 C px 362 3.257802 18 H s
292 -2.831561 11 H s 288 -2.811483 10 C dyy
246 2.509657 9 C s 151 -2.305724 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155126D+00
MO Center= -2.2D+00, -8.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.944352 2 C dxz 84 -1.691300 3 C dxz
26 1.619479 1 O dxz 86 1.597248 3 C dyz
302 1.559316 12 H s 312 -1.564355 13 H s
115 1.087739 4 O dyz 113 -0.991213 4 O dxz
100 -0.961371 4 O pz 144 -0.874780 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211032D+00
MO Center= 2.8D-02, -1.8D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.774889 6 C dxy 155 7.350196 6 C s
126 -6.867349 5 C s 184 -5.950421 7 C s
143 -5.631219 5 C dyy 322 5.546207 14 H s
43 -5.118223 2 C s 285 5.130640 10 C dxx
271 4.989280 10 C s 10 -4.654381 1 O s
Vector 226 Occ=0.000000D+00 E= 2.233617D+00
MO Center= -1.8D+00, -9.5D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.816397 2 C s 130 -7.545336 5 C s
217 -5.654671 8 C s 10 -5.577326 1 O s
74 5.428618 3 C py 288 4.622877 10 C dyy
362 -4.636772 18 H s 271 -4.427250 10 C s
140 -4.077353 5 C dxx 170 -4.083816 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288621D+00
MO Center= 8.0D-01, 5.4D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.681548 7 C dyy 332 -11.292364 15 H s
184 -9.215060 7 C s 227 -8.773304 8 C dxx
180 8.317411 7 C s 342 8.137180 16 H s
322 7.524319 14 H s 170 7.017876 6 C dxy
213 6.681437 8 C s 209 -5.993817 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306342D+00
MO Center= 9.6D-01, -1.8D-01, -5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.393591 9 C dxy 352 13.478231 17 H s
242 12.594747 9 C s 213 -12.484392 8 C s
227 12.150253 8 C dxx 342 -12.116903 16 H s
362 -9.118318 18 H s 288 8.694306 10 C dyy
238 -8.438555 9 C s 271 -8.262554 10 C s
Vector 229 Occ=0.000000D+00 E= 2.367985D+00
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.239549 8 C s 217 -7.250241 8 C s
170 6.756065 6 C dxy 257 -6.505458 9 C dxy
39 -6.464234 2 C s 332 -6.433418 15 H s
126 -6.355057 5 C s 201 6.323466 7 C dyy
184 -6.144552 7 C s 342 6.132270 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432518D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.818271 1 O s 39 -7.260803 2 C s
292 -6.373252 11 H s 271 6.312138 10 C s
257 -5.571290 9 C dxy 352 -4.779429 17 H s
288 -4.614821 10 C dyy 362 4.433274 18 H s
70 -4.391986 3 C py 83 -4.263628 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603156D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.641927 4 O s 70 -6.584965 3 C py
271 5.514454 10 C s 128 5.015057 5 C py
101 4.622424 4 O s 69 4.583824 3 C px
98 4.360100 4 O px 68 -4.066933 3 C s
99 -3.338129 4 O py 64 -3.018290 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611223D+00
MO Center= 4.3D-01, -9.0D-02, -1.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.518327 12 H s 312 -1.525123 13 H s
42 1.067431 2 C pz 133 0.745188 5 C pz
97 0.693225 4 O s 125 0.659519 5 C pz
121 -0.583800 5 C pz 301 -0.584466 12 H s
311 0.574592 13 H s 154 0.557063 6 C pz
Vector 233 Occ=0.000000D+00 E= 2.633507D+00
MO Center= -1.4D+00, 3.6D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.459462 2 C s 74 8.415196 3 C py
141 -6.063181 5 C dxy 97 -5.831315 4 O s
170 -5.848392 6 C dxy 73 5.557476 3 C px
130 -4.994693 5 C s 322 -4.650852 14 H s
82 4.349236 3 C dxx 332 4.368868 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656653D+00
MO Center= 4.4D-01, -3.5D-01, -7.6D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.830203 13 H s 302 1.785631 12 H s
46 -1.389847 2 C pz 42 1.205552 2 C pz
304 -1.070699 12 H s 314 1.065821 13 H s
311 0.702064 13 H s 301 -0.695509 12 H s
183 -0.645088 7 C pz 38 0.605346 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.771918D+00
MO Center= -1.5D+00, -7.4D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.572477 8 C s 246 -6.315853 9 C s
72 6.191049 3 C s 276 4.830545 10 C px
130 3.879695 5 C s 160 3.590882 6 C px
131 3.480518 5 C px 188 -3.415462 7 C s
73 3.283381 3 C px 161 3.281788 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782457D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181493 7 C pz 241 -1.181781 9 C pz
179 -0.875563 7 C pz 237 0.875686 9 C pz
231 -0.712842 8 C dyz 287 0.413607 10 C dxz
144 -0.370191 5 C dyz 171 -0.362446 6 C dxz
154 0.340587 6 C pz 187 -0.327202 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790398D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375945 8 C pz 208 -1.008651 8 C pz
270 -0.760109 10 C pz 154 -0.711106 6 C pz
46 -0.570094 2 C pz 266 0.559164 10 C pz
200 -0.542027 7 C dxz 304 -0.540954 12 H s
314 0.533961 13 H s 150 0.524169 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817304D+00
MO Center= 1.4D+00, 4.0D-01, -9.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.205438 2 C s 68 5.085680 3 C s
127 4.683222 5 C px 126 -4.482181 5 C s
352 -3.809235 17 H s 332 -3.213260 15 H s
131 3.106484 5 C px 69 3.064328 3 C px
246 -2.537834 9 C s 39 2.164323 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826802D+00
MO Center= -1.8D-01, -4.0D-01, 5.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.104629 3 C pz 57 -0.866891 2 C dyz
84 -0.843757 3 C dxz 270 0.810201 10 C pz
63 -0.728431 3 C pz 125 0.724504 5 C pz
302 -0.694703 12 H s 312 0.658767 13 H s
314 -0.617469 13 H s 266 -0.595297 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855752D+00
MO Center= 4.2D-01, 3.4D-01, 3.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.099516 6 C pz 270 -0.870217 10 C pz
84 -0.843396 3 C dxz 144 -0.825871 5 C dyz
312 0.804952 13 H s 302 -0.800033 12 H s
150 -0.779296 6 C pz 75 -0.680743 3 C pz
133 0.675915 5 C pz 46 0.668153 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895544D+00
MO Center= 1.1D+00, 3.5D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.152909 7 C s 43 3.801221 2 C s
362 -3.617618 18 H s 322 3.099616 14 H s
332 3.002189 15 H s 246 -2.687779 9 C s
352 -2.551538 17 H s 273 -2.246768 10 C py
130 -2.005786 5 C s 219 -1.810600 8 C py
Vector 242 Occ=0.000000D+00 E= 2.901926D+00
MO Center= 2.1D-01, 2.6D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202352 3 C pz 125 -0.978839 5 C pz
63 -0.808776 3 C pz 71 -0.685756 3 C pz
121 0.682281 5 C pz 42 0.610188 2 C pz
302 0.587614 12 H s 312 -0.572803 13 H s
129 0.553852 5 C pz 133 -0.486013 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987391D+00
MO Center= 1.2D+00, 3.7D-01, -7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.526080 2 C s 271 -4.497263 10 C s
342 4.436294 16 H s 126 3.761073 5 C s
213 3.778233 8 C s 214 -3.768338 8 C px
127 3.616628 5 C px 273 -3.476603 10 C py
155 -3.264768 6 C s 217 3.186660 8 C s
Vector 244 Occ=0.000000D+00 E= 3.011138D+00
MO Center= 7.1D-01, 1.3D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.115094 10 C s 43 -4.314131 2 C s
242 -4.313313 9 C s 97 3.296884 4 O s
352 -2.508253 17 H s 68 -2.403841 3 C s
288 -2.354105 10 C dyy 213 2.262533 8 C s
362 2.188660 18 H s 140 2.023853 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054920D+00
MO Center= 1.0D+00, 3.6D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.232951 2 C pz 312 -1.022749 13 H s
302 0.992532 12 H s 71 -0.796438 3 C pz
67 0.700427 3 C pz 254 0.589582 9 C dyz
165 0.581102 6 C dxz 223 -0.577237 8 C dxz
196 -0.560360 7 C dyz 171 -0.546217 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057285D+00
MO Center= 1.1D+00, 2.7D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.759322 10 C dxz 252 -0.678811 9 C dxz
194 0.659393 7 C dxz 225 0.659173 8 C dyz
144 -0.588762 5 C dyz 138 0.562356 5 C dyz
167 -0.536593 6 C dyz 165 -0.481990 6 C dxz
55 0.441642 2 C dxz 200 -0.392741 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063246D+00
MO Center= 1.1D+00, 4.2D-01, -6.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.051055 6 C s 184 -5.623404 7 C s
242 4.936896 9 C s 322 4.466388 14 H s
332 -3.933413 15 H s 186 3.817365 7 C py
352 3.559872 17 H s 157 -3.265925 6 C py
271 -3.108844 10 C s 97 3.088175 4 O s
Vector 248 Occ=0.000000D+00 E= 3.068271D+00
MO Center= 9.2D-02, -9.9D-02, 3.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.792148 6 C s 68 2.633761 3 C s
126 2.433693 5 C s 362 -2.372463 18 H s
127 2.303421 5 C px 288 2.206694 10 C dyy
140 -2.003026 5 C dxx 267 1.985311 10 C s
85 1.840251 3 C dyy 73 -1.751404 3 C px
Vector 249 Occ=0.000000D+00 E= 3.108078D+00
MO Center= -3.5D-01, -4.9D-02, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.644977 2 C s 97 4.323058 4 O s
213 3.619329 8 C s 39 3.408239 2 C s
342 3.124282 16 H s 74 2.951035 3 C py
352 -2.918470 17 H s 101 -2.743542 4 O s
214 -2.685997 8 C px 159 -2.596834 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130842D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926313 5 C pz 212 -0.887762 8 C pz
270 -0.851551 10 C pz 241 0.831225 9 C pz
183 0.819145 7 C pz 202 -0.813957 7 C dyz
154 -0.783145 6 C pz 289 -0.760855 10 C dyz
229 0.694408 8 C dxz 260 0.670587 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169521D+00
MO Center= 7.4D-01, 1.7D-01, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.567029 10 C s 184 -4.018130 7 C s
127 -3.785713 5 C px 43 3.317846 2 C s
242 -3.235665 9 C s 69 -3.192601 3 C px
10 2.633723 1 O s 39 -2.539054 2 C s
130 -2.359086 5 C s 14 -2.116385 1 O s
Vector 252 Occ=0.000000D+00 E= 3.185103D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.785640 2 C dyz 302 -1.707877 12 H s
312 1.710378 13 H s 42 -1.227119 2 C pz
51 -1.132850 2 C dyz 55 -0.858986 2 C dxz
46 0.827644 2 C pz 49 0.658676 2 C dxz
303 0.509834 12 H s 313 -0.511273 13 H s
Vector 253 Occ=0.000000D+00 E= 3.206005D+00
MO Center= -3.9D-01, -2.3D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.585691 2 C s 10 6.077371 1 O s
39 -4.230575 2 C s 14 -4.083999 1 O s
217 -3.842539 8 C s 155 -3.069963 6 C s
130 -2.235466 5 C s 213 -2.094039 8 C s
275 2.066044 10 C s 74 2.049337 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230774D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.604379 4 O s 10 -3.185648 1 O s
213 -3.156937 8 C s 101 -2.696938 4 O s
116 -2.524174 4 O dzz 114 -2.393071 4 O dyy
111 -2.352471 4 O dxx 155 -2.353594 6 C s
72 2.312612 3 C s 69 2.075372 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273752D+00
MO Center= 1.5D+00, 4.7D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.995441 8 C s 271 1.973823 10 C s
126 -1.499346 5 C s 242 -1.308047 9 C s
184 -1.224679 7 C s 97 -1.156170 4 O s
213 1.052543 8 C s 275 -0.967877 10 C s
288 -0.881376 10 C dyy 362 0.839460 18 H s
Vector 256 Occ=0.000000D+00 E= 3.274527D+00
MO Center= 7.4D-01, 2.4D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.768283 8 C s 271 5.343964 10 C s
126 -3.971089 5 C s 242 -3.828481 9 C s
184 -3.704423 7 C s 97 -3.079984 4 O s
213 2.754039 8 C s 275 -2.765964 10 C s
288 -2.377699 10 C dyy 362 2.241400 18 H s
Vector 257 Occ=0.000000D+00 E= 3.289014D+00
MO Center= 1.5D+00, 8.7D-02, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.749306 2 C s 184 -4.962435 7 C s
130 4.159249 5 C s 242 -3.710292 9 C s
217 3.585981 8 C s 126 3.504812 5 C s
10 -2.968197 1 O s 127 2.556958 5 C px
272 2.493264 10 C px 246 -2.424066 9 C s
Vector 258 Occ=0.000000D+00 E= 3.290279D+00
MO Center= 1.6D+00, 4.2D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.529630 2 C s 184 -1.285602 7 C s
130 1.076695 5 C s 126 0.953023 5 C s
242 -0.920102 9 C s 217 0.895400 8 C s
229 -0.830586 8 C dxz 223 0.808689 8 C dxz
10 -0.797513 1 O s 127 0.695291 5 C px
Vector 259 Occ=0.000000D+00 E= 3.314023D+00
MO Center= 6.4D-01, 3.0D-01, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.902841 3 C dyz 138 0.866056 5 C dyz
225 -0.841249 8 C dyz 57 0.659306 2 C dyz
167 -0.640873 6 C dyz 173 0.609960 6 C dyz
289 0.573858 10 C dyz 144 -0.560496 5 C dyz
202 -0.519660 7 C dyz 260 -0.476444 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323597D+00
MO Center= 4.4D-01, 7.8D-02, 1.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.251316 1 O s 242 -5.160930 9 C s
126 3.581964 5 C s 39 -3.406899 2 C s
184 3.068611 7 C s 70 -2.970778 3 C py
246 2.975336 9 C s 14 -2.854640 1 O s
215 -2.297548 8 C py 69 -2.241322 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355173D+00
MO Center= 5.3D-01, 1.4D-01, -8.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.074769 3 C dxz 84 -0.799748 3 C dxz
194 -0.779626 7 C dxz 281 0.716967 10 C dxz
42 -0.643076 2 C pz 136 -0.644703 5 C dxz
252 -0.602695 9 C dxz 283 -0.600732 10 C dyz
287 -0.543300 10 C dxz 142 0.528634 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364370D+00
MO Center= 1.1D+00, 1.9D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.234194 1 O s 43 2.831877 2 C s
155 -2.175930 6 C s 131 2.145875 5 C px
14 -1.539532 1 O s 247 1.463747 9 C px
40 1.378480 2 C px 332 1.205958 15 H s
72 1.175140 3 C s 186 -1.176066 7 C py
Vector 263 Occ=0.000000D+00 E= 3.377592D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.499191 10 C s 155 -6.719031 6 C s
128 5.469392 5 C py 188 3.826076 7 C s
157 3.751005 6 C py 273 3.422092 10 C py
186 -3.075188 7 C py 246 -3.019606 9 C s
190 -2.810399 7 C py 243 2.689495 9 C px
Vector 264 Occ=0.000000D+00 E= 3.399157D+00
MO Center= -4.7D-01, -1.9D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.610687 10 C s 217 -1.335212 8 C s
130 -1.246579 5 C s 131 -1.012910 5 C px
57 -0.970331 2 C dyz 80 -0.967644 3 C dyz
127 -0.923180 5 C px 167 -0.909025 6 C dyz
55 -0.896144 2 C dxz 242 -0.839098 9 C s
Vector 265 Occ=0.000000D+00 E= 3.399648D+00
MO Center= 1.1D+00, 1.5D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.609254 10 C s 217 -5.155682 8 C s
130 -4.878652 5 C s 131 -4.369059 5 C px
127 -3.637534 5 C px 242 -3.504498 9 C s
39 -2.932691 2 C s 155 2.825105 6 C s
273 2.791983 10 C py 246 2.669190 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403201D+00
MO Center= 1.4D+00, 4.3D-01, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.785536 5 C s 217 3.758580 8 C s
43 -3.376157 2 C s 213 -3.385073 8 C s
127 3.326721 5 C px 273 -3.249751 10 C py
218 -3.082188 8 C px 130 3.052525 5 C s
342 2.675511 16 H s 322 -2.553320 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438106D+00
MO Center= 9.8D-02, 6.8D-02, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.712607 9 C s 213 -4.169792 8 C s
43 3.821648 2 C s 130 -3.508292 5 C s
10 3.363661 1 O s 244 2.687469 9 C py
362 -2.653514 18 H s 161 -2.205976 6 C py
312 -2.154377 13 H s 156 2.141707 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453707D+00
MO Center= -5.7D-02, -2.2D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.159374 3 C dyz 78 1.142587 3 C dxz
84 -1.135311 3 C dxz 42 -1.018600 2 C pz
129 1.023000 5 C pz 38 -0.830101 2 C pz
283 0.793849 10 C dyz 302 -0.757439 12 H s
80 0.753632 3 C dyz 312 0.726152 13 H s
Vector 269 Occ=0.000000D+00 E= 3.466425D+00
MO Center= -4.1D-01, -7.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.420706 8 C s 43 -7.095257 2 C s
39 -6.581709 2 C s 68 6.044704 3 C s
130 5.616028 5 C s 155 -3.977569 6 C s
276 -3.691370 10 C px 70 -3.556761 3 C py
188 -3.462310 7 C s 41 -3.029175 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493085D+00
MO Center= 9.1D-01, -4.4D-02, -4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.799593 7 C s 213 -7.285214 8 C s
271 -6.577484 10 C s 126 4.931441 5 C s
39 4.396910 2 C s 68 -4.318277 3 C s
352 4.048141 17 H s 257 3.972854 9 C dxy
322 -3.590645 14 H s 242 3.512464 9 C s
Vector 271 Occ=0.000000D+00 E= 3.499467D+00
MO Center= 1.0D+00, 7.9D-02, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.232954 5 C s 246 -4.187758 9 C s
72 3.939569 3 C s 127 3.495100 5 C px
271 -3.396053 10 C s 188 -3.041660 7 C s
217 3.016879 8 C s 242 2.853330 9 C s
131 2.715258 5 C px 277 -2.624392 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533598D+00
MO Center= 9.1D-01, 2.1D-01, -4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.137858 2 C pz 57 -1.098281 2 C dyz
302 0.965139 12 H s 312 -0.964191 13 H s
260 0.820172 9 C dyz 171 0.795064 6 C dxz
165 -0.754839 6 C dxz 254 -0.743555 9 C dyz
158 0.655188 6 C pz 245 0.646892 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.538123D+00
MO Center= 1.3D+00, 2.5D-01, -8.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.881563 7 C dyz 57 0.793447 2 C dyz
196 -0.791787 7 C dyz 281 0.793606 10 C dxz
86 0.710322 3 C dyz 55 0.697926 2 C dxz
287 -0.676360 10 C dxz 194 0.638851 7 C dxz
229 -0.612172 8 C dxz 252 0.608604 9 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546070D+00
MO Center= 6.7D-01, 6.7D-02, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.548789 10 C s 126 -5.153700 5 C s
128 4.709079 5 C py 242 -4.436716 9 C s
10 3.949989 1 O s 184 -3.740624 7 C s
68 3.720627 3 C s 352 -3.440784 17 H s
213 3.201583 8 C s 267 -3.166349 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563160D+00
MO Center= 4.6D-01, -3.8D-01, -4.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.104687 2 C pz 312 -1.997091 13 H s
302 1.986728 12 H s 57 -1.574929 2 C dyz
42 1.402524 2 C pz 260 -0.926352 9 C dyz
254 0.821827 9 C dyz 34 -0.812416 2 C pz
310 0.760093 12 H pz 231 -0.732238 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575782D+00
MO Center= 3.6D-01, 1.1D-01, 7.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.613953 9 C s 126 5.265470 5 C s
213 -4.989151 8 C s 155 -4.944989 6 C s
43 -4.439586 2 C s 332 3.836269 15 H s
271 -3.681940 10 C s 131 -3.617545 5 C px
72 -3.114314 3 C s 180 -3.098201 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587150D+00
MO Center= 8.0D-01, 6.9D-02, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.409504 5 C dyz 312 -1.413173 13 H s
302 1.380820 12 H s 38 1.219014 2 C pz
138 -1.168446 5 C dyz 258 0.976778 9 C dxz
57 -0.938197 2 C dyz 42 0.881834 2 C pz
252 -0.858349 9 C dxz 229 -0.644244 8 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606687D+00
MO Center= 7.5D-01, 3.9D-01, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.585725 6 C s 128 -7.815685 5 C py
97 -5.430642 4 O s 126 -4.363773 5 C s
170 4.295387 6 C dxy 184 -4.087964 7 C s
362 3.719733 18 H s 70 3.612459 3 C py
271 -3.141965 10 C s 157 -3.045803 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615269D+00
MO Center= 1.0D+00, 1.1D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.626983 8 C s 126 4.583814 5 C s
184 -4.585319 7 C s 271 -4.032396 10 C s
39 3.802857 2 C s 128 -2.928072 5 C py
70 2.766682 3 C py 83 2.630400 3 C dxy
40 2.262279 2 C px 285 -2.268234 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.617823D+00
MO Center= 4.3D-01, 2.1D-01, 1.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.623544 13 H s 302 1.537041 12 H s
57 -1.398799 2 C dyz 38 1.365569 2 C pz
84 -1.248707 3 C dxz 55 1.184163 2 C dxz
142 -1.113268 5 C dxz 42 1.048893 2 C pz
229 0.905761 8 C dxz 136 0.869004 5 C dxz
Vector 281 Occ=0.000000D+00 E= 3.629839D+00
MO Center= -7.2D-01, -5.1D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.885085 2 C dxz 42 2.252010 2 C pz
302 1.957562 12 H s 312 -1.931745 13 H s
38 1.611356 2 C pz 86 1.589139 3 C dyz
49 -1.153499 2 C dxz 71 -0.822910 3 C pz
129 0.747398 5 C pz 200 0.722792 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.671996D+00
MO Center= -7.7D-01, -7.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.438351 10 C s 155 3.534115 6 C s
332 -3.309153 15 H s 242 -3.109844 9 C s
342 3.119701 16 H s 201 2.795424 7 C dyy
227 -2.700492 8 C dxx 14 2.558661 1 O s
257 -2.528184 9 C dxy 246 -2.486016 9 C s
Vector 283 Occ=0.000000D+00 E= 3.703804D+00
MO Center= 1.1D+00, 3.0D-01, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.605960 8 C s 217 -5.712508 8 C s
242 -5.492476 9 C s 39 -5.144849 2 C s
184 -3.862106 7 C s 155 3.587549 6 C s
271 3.586255 10 C s 130 -3.438399 5 C s
126 -3.022022 5 C s 244 -2.854957 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713543D+00
MO Center= 8.9D-01, 2.7D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.379189 5 C dxz 289 -1.715432 10 C dyz
202 -1.415838 7 C dyz 229 1.353801 8 C dxz
173 1.283075 6 C dyz 136 -1.244756 5 C dxz
171 -1.212692 6 C dxz 258 -1.125308 9 C dxz
274 -1.009543 10 C pz 158 -0.963287 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.723681D+00
MO Center= 4.9D-01, -8.3D-02, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.923805 3 C s 217 4.819144 8 C s
155 -3.731015 6 C s 246 3.431577 9 C s
199 -2.941071 7 C dxy 127 2.904326 5 C px
72 -2.378908 3 C s 184 2.301486 7 C s
126 2.203946 5 C s 188 -2.210450 7 C s
Vector 286 Occ=0.000000D+00 E= 3.744871D+00
MO Center= -4.5D-01, -3.9D-01, 8.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.035374 2 C s 68 6.698284 3 C s
155 -6.510292 6 C s 184 5.859271 7 C s
213 -5.806531 8 C s 242 5.637515 9 C s
127 5.509786 5 C px 271 -4.711173 10 C s
69 3.504691 3 C px 159 -3.229249 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750934D+00
MO Center= 1.1D+00, 3.3D-01, -6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.950443 5 C dyz 287 -1.432308 10 C dxz
231 -1.236168 8 C dyz 200 1.228760 7 C dxz
171 1.124846 6 C dxz 138 -1.100295 5 C dyz
260 -1.018902 9 C dyz 173 0.939231 6 C dyz
86 -0.808705 3 C dyz 258 -0.805065 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.765994D+00
MO Center= 3.0D-01, 2.0D-02, 1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.532652 5 C s 184 10.483815 7 C s
155 -10.279809 6 C s 213 -10.159147 8 C s
242 10.018169 9 C s 271 -8.961835 10 C s
257 -7.922521 9 C dxy 43 -6.700986 2 C s
170 5.569682 6 C dxy 186 -5.145926 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779741D+00
MO Center= 6.9D-01, 7.1D-03, -2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.713590 6 C s 68 -5.963252 3 C s
188 -5.587150 7 C s 39 5.290699 2 C s
128 -5.312283 5 C py 219 4.988496 8 C py
246 4.953261 9 C s 184 -4.875049 7 C s
43 4.412697 2 C s 242 -4.392672 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818308D+00
MO Center= -2.7D+00, -1.1D+00, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.046588 11 H pz 57 1.000934 2 C dyz
42 -0.717664 2 C pz 46 -0.696106 2 C pz
300 -0.621323 11 H pz 312 0.498003 13 H s
302 -0.469409 12 H s 75 0.410161 3 C pz
304 -0.371641 12 H s 314 0.373045 13 H s
Vector 291 Occ=0.000000D+00 E= 3.844173D+00
MO Center= -8.2D-02, 6.2D-02, 5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.242455 8 C s 68 -5.788544 3 C s
184 -4.512728 7 C s 242 -3.877340 9 C s
159 -3.705896 6 C s 72 -3.663287 3 C s
275 -3.552728 10 C s 213 3.508401 8 C s
155 3.184610 6 C s 276 -2.862170 10 C px
Vector 292 Occ=0.000000D+00 E= 3.866002D+00
MO Center= 2.8D-01, 1.1D-02, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.230355 10 C s 126 -15.535055 5 C s
213 13.818855 8 C s 242 -13.769095 9 C s
184 -13.436888 7 C s 155 12.813618 6 C s
127 -9.487591 5 C px 273 7.766118 10 C py
257 6.855133 9 C dxy 214 -6.124777 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901771D+00
MO Center= -7.2D-01, -1.4D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.727593 2 C dyz 367 -0.602251 18 H pz
297 0.564394 11 H pz 42 0.544641 2 C pz
38 -0.536318 2 C pz 370 0.474825 18 H pz
46 0.448206 2 C pz 283 -0.439239 10 C dyz
305 0.422813 12 H px 320 -0.381206 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.937592D+00
MO Center= 2.4D+00, 7.8D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.719944 16 H pz 350 -0.579524 16 H pz
337 0.564741 15 H pz 223 -0.544814 8 C dxz
357 0.494017 17 H pz 229 0.468821 8 C dxz
57 0.452393 2 C dyz 84 0.426817 3 C dxz
340 -0.426154 15 H pz 360 -0.391625 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.950028D+00
MO Center= -3.9D-01, -1.1D+00, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.732922 2 C dyz 306 -0.595977 12 H py
316 0.595604 13 H py 84 0.562768 3 C dxz
51 -0.485766 2 C dyz 144 0.433210 5 C dyz
38 -0.429868 2 C pz 287 -0.430752 10 C dxz
309 0.426172 12 H py 319 -0.415058 13 H py
Vector 296 Occ=0.000000D+00 E= 3.968007D+00
MO Center= 9.9D-01, 4.3D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.401073 5 C dxy 128 3.100932 5 C py
286 -3.069635 10 C dxy 272 -3.002395 10 C px
157 2.845771 6 C py 201 2.733832 7 C dyy
246 2.600697 9 C s 243 -2.549471 9 C px
242 2.435427 9 C s 172 -2.280155 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977633D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.666264 15 H pz 340 -0.593976 15 H pz
196 -0.585161 7 C dyz 357 -0.585761 17 H pz
202 0.566156 7 C dyz 360 0.516911 17 H pz
144 0.431111 5 C dyz 258 -0.417884 9 C dxz
254 -0.388744 9 C dyz 84 0.381239 3 C dxz
Vector 298 Occ=0.000000D+00 E= 3.983771D+00
MO Center= 1.1D-01, -2.7D-01, 3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.207017 10 C s 126 -8.297284 5 C s
39 -4.688625 2 C s 362 4.659126 18 H s
267 -4.449965 10 C s 288 -4.352396 10 C dyy
188 -4.326420 7 C s 130 4.162554 5 C s
83 -4.087919 3 C dxy 242 -3.784790 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991405D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.688236 14 H pz 330 -0.651641 14 H pz
357 0.627474 17 H pz 347 -0.608432 16 H pz
229 -0.604660 8 C dxz 360 -0.601844 17 H pz
350 0.573909 16 H pz 173 0.566644 6 C dyz
171 -0.561497 6 C dxz 223 0.534592 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016753D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.708654 14 H pz 330 -0.661690 14 H pz
337 -0.645593 15 H pz 202 -0.634972 7 C dyz
340 0.636418 15 H pz 187 -0.541731 7 C pz
158 0.527734 6 C pz 347 0.516375 16 H pz
350 -0.509916 16 H pz 216 0.500311 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.042970D+00
MO Center= -1.2D+00, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.782699 6 C s 126 -6.650686 5 C s
130 4.857930 5 C s 184 -4.775330 7 C s
68 4.744086 3 C s 246 -4.702774 9 C s
72 3.885359 3 C s 161 2.748482 6 C py
131 2.605407 5 C px 332 -2.548294 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073217D+00
MO Center= 1.2D+00, 4.4D-01, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.463864 2 C s 213 -3.598749 8 C s
170 3.446360 6 C dxy 342 -3.440344 16 H s
209 3.158145 8 C s 227 2.807447 8 C dxx
322 2.743435 14 H s 74 2.530946 3 C py
199 2.345372 7 C dxy 73 2.286569 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074674D+00
MO Center= -1.8D-01, -1.8D+00, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.903166 10 C dyz 367 -0.851645 18 H pz
370 0.851221 18 H pz 283 -0.618007 10 C dyz
43 -0.611332 2 C s 305 -0.557680 12 H px
213 0.538474 8 C s 315 0.518684 13 H px
55 0.484584 2 C dxz 86 -0.481170 3 C dyz
Vector 304 Occ=0.000000D+00 E= 4.085004D+00
MO Center= 1.5D+00, 4.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.795567 9 C dxy 184 3.613823 7 C s
352 -3.452892 17 H s 332 3.032998 15 H s
201 -2.955105 7 C dyy 141 2.604368 5 C dxy
180 -2.600872 7 C s 155 2.391197 6 C s
271 -2.378555 10 C s 238 2.361881 9 C s
Vector 305 Occ=0.000000D+00 E= 4.113571D+00
MO Center= 6.9D-01, -1.7D-02, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.931552 5 C s 213 -11.544848 8 C s
155 -11.162092 6 C s 184 10.157370 7 C s
242 9.820384 9 C s 271 -7.289204 10 C s
227 5.505106 8 C dxx 342 -5.259135 16 H s
209 4.643970 8 C s 201 -4.035327 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133091D+00
MO Center= 1.1D+00, 3.0D-01, -6.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.372570 10 C s 155 6.335776 6 C s
184 -5.260527 7 C s 362 -4.074785 18 H s
288 3.657354 10 C dyy 322 3.522027 14 H s
242 3.317866 9 C s 128 -2.933702 5 C py
267 2.516468 10 C s 170 2.387142 6 C dxy
Vector 307 Occ=0.000000D+00 E= 4.140013D+00
MO Center= 7.5D-01, 8.8D-02, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.644025 5 C dxx 126 -4.517131 5 C s
155 4.176391 6 C s 122 4.154568 5 C s
72 3.682741 3 C s 130 3.698805 5 C s
322 3.302620 14 H s 151 -3.177657 6 C s
172 -3.126677 6 C dyy 64 -3.093073 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156950D+00
MO Center= 7.7D-01, 6.7D-01, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.328584 9 C s 213 6.862873 8 C s
184 -5.652679 7 C s 271 5.443390 10 C s
126 -3.894836 5 C s 238 3.666174 9 C s
246 -2.970957 9 C s 43 2.943700 2 C s
352 -2.941122 17 H s 243 2.698616 9 C px
Vector 309 Occ=0.000000D+00 E= 4.205638D+00
MO Center= 1.3D+00, 6.3D-01, -8.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.636528 7 C s 242 9.010280 9 C s
271 -8.401780 10 C s 155 -6.914870 6 C s
213 -6.947138 8 C s 217 6.873456 8 C s
130 5.715337 5 C s 180 -4.506802 7 C s
131 3.787897 5 C px 267 3.691245 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216541D+00
MO Center= -2.4D+00, -8.1D-01, 2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.020291 6 C s 271 1.977493 10 C s
217 -1.913141 8 C s 69 -1.820511 3 C px
68 1.772721 3 C s 140 1.688262 5 C dxx
275 1.563010 10 C s 41 -1.502565 2 C py
288 -1.505360 10 C dyy 188 -1.491335 7 C s
Vector 311 Occ=0.000000D+00 E= 4.233084D+00
MO Center= 1.4D+00, 2.0D-01, -9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.244388 8 C s 126 -4.189770 5 C s
217 -4.093155 8 C s 72 3.012943 3 C s
272 -2.661049 10 C px 97 2.512831 4 O s
185 -2.421032 7 C px 184 -2.209815 7 C s
130 2.120126 5 C s 198 2.064782 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.237621D+00
MO Center= -1.8D-02, -8.1D-02, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.683429 9 C s 213 -3.067513 8 C s
217 2.876614 8 C s 215 2.558123 8 C py
244 2.557538 9 C py 246 -2.393837 9 C s
257 -2.184829 9 C dxy 43 2.073545 2 C s
159 -1.991320 6 C s 275 -1.876483 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261452D+00
MO Center= -1.2D-01, -1.7D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.809871 9 C s 39 3.752752 2 C s
215 3.763610 8 C py 244 3.027618 9 C py
185 -2.768997 7 C px 155 -2.682636 6 C s
246 -2.233459 9 C s 217 1.885475 8 C s
273 -1.894163 10 C py 40 1.796197 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291586D+00
MO Center= -4.5D-01, -1.1D+00, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.581594 8 C s 40 5.286771 2 C px
126 4.140497 5 C s 69 -4.022140 3 C px
10 3.770094 1 O s 242 3.594188 9 C s
215 2.822803 8 C py 185 -2.661981 7 C px
97 -2.583602 4 O s 246 -2.562766 9 C s
Vector 315 Occ=0.000000D+00 E= 4.358679D+00
MO Center= 9.9D-01, 4.2D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.236776 5 C s 209 4.129932 8 C s
242 3.956439 9 C s 39 3.907148 2 C s
238 -3.898973 9 C s 342 -3.730270 16 H s
230 3.614287 8 C dyy 130 -3.545439 5 C s
180 -3.459881 7 C s 213 -3.425457 8 C s
Vector 316 Occ=0.000000D+00 E= 4.398640D+00
MO Center= 1.6D-02, -8.6D-01, 3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.751799 5 C py 43 7.151874 2 C s
272 -7.037754 10 C px 243 -4.889322 9 C px
185 4.815924 7 C px 215 -4.659765 8 C py
156 4.021814 6 C px 242 3.739919 9 C s
157 3.714067 6 C py 188 -3.511126 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413469D+00
MO Center= 4.5D-01, -3.6D-01, 7.4D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.856960 5 C py 272 -4.801003 10 C px
157 4.337561 6 C py 185 4.160307 7 C px
215 -3.889434 8 C py 156 3.839470 6 C px
141 3.516060 5 C dxy 243 -3.343352 9 C px
246 2.652998 9 C s 83 2.582543 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475189D+00
MO Center= 1.5D+00, 3.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.144620 17 H s 362 -6.710325 18 H s
170 6.630920 6 C dxy 257 5.793424 9 C dxy
288 5.624782 10 C dyy 322 5.166902 14 H s
184 4.624559 7 C s 155 -4.568341 6 C s
332 -4.490759 15 H s 188 -3.678655 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521589D+00
MO Center= 5.7D-01, 3.5D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.648211 5 C s 213 -5.280362 8 C s
180 -5.151568 7 C s 122 -4.807403 5 C s
230 4.680430 8 C dyy 151 4.580033 6 C s
209 4.575304 8 C s 238 -4.519365 9 C s
322 -4.506190 14 H s 143 -4.460518 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593374D+00
MO Center= 6.0D-01, -3.9D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.625914 10 C s 126 -7.131049 5 C s
155 6.948253 6 C s 143 5.734677 5 C dyy
342 5.751014 16 H s 242 -5.468036 9 C s
170 -5.416156 6 C dxy 68 -5.316941 3 C s
227 -4.826292 8 C dxx 130 4.605437 5 C s
Vector 321 Occ=0.000000D+00 E= 4.691295D+00
MO Center= 1.4D+00, 8.9D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.803512 7 C s 362 2.724037 18 H s
246 -2.101083 9 C s 271 -1.950183 10 C s
288 -1.904368 10 C dyy 332 -1.654370 15 H s
277 1.578695 10 C py 333 -1.489354 15 H s
131 1.456636 5 C px 188 1.427002 7 C s
Vector 322 Occ=0.000000D+00 E= 4.700522D+00
MO Center= 2.0D+00, 3.6D-03, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.311680 5 C s 131 3.411300 5 C px
242 2.548699 9 C s 217 2.457228 8 C s
213 2.332700 8 C s 72 2.312718 3 C s
246 -2.210983 9 C s 170 2.184636 6 C dxy
322 2.149497 14 H s 188 -2.111556 7 C s
Vector 323 Occ=0.000000D+00 E= 4.780449D+00
MO Center= -1.2D-01, -6.1D-01, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.118622 2 C s 131 3.680276 5 C px
155 3.470847 6 C s 159 -3.022804 6 C s
74 2.935352 3 C py 73 2.656506 3 C px
271 2.669309 10 C s 246 -2.578553 9 C s
217 2.504241 8 C s 170 -2.420484 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959375D+00
MO Center= 1.9D-01, -6.6D-02, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.045391 5 C s 43 -3.796534 2 C s
188 -3.505100 7 C s 217 3.369806 8 C s
72 2.872297 3 C s 131 2.543730 5 C px
123 -2.321985 5 C px 126 2.126325 5 C s
73 -1.878221 3 C px 122 -1.843104 5 C s
Vector 325 Occ=0.000000D+00 E= 5.015563D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.277200 2 C pz 51 -1.109864 2 C dyz
49 0.839935 2 C dxz 307 0.696369 12 H pz
302 0.682095 12 H s 312 -0.682405 13 H s
303 -0.626591 12 H s 317 0.627267 13 H pz
313 0.622872 13 H s 96 0.490664 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042794D+00
MO Center= -2.4D+00, -1.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.266138 4 O pz 92 -1.015768 4 O pz
9 0.913268 1 O pz 100 -0.858243 4 O pz
5 -0.739052 1 O pz 13 -0.649918 1 O pz
133 0.638479 5 C pz 75 -0.534575 3 C pz
104 0.498029 4 O pz 304 -0.470890 12 H s
Vector 327 Occ=0.000000D+00 E= 5.090739D+00
MO Center= 1.9D+00, 8.3D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.923206 5 C py 286 -1.845028 10 C dxy
141 1.713983 5 C dxy 182 1.557246 7 C py
211 1.533222 8 C py 180 -1.472772 7 C s
124 1.460090 5 C py 228 -1.456859 8 C dxy
155 -1.393497 6 C s 153 1.328500 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105167D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.075955 9 C py 259 -1.908423 9 C dyy
352 1.851750 17 H s 217 -1.769631 8 C s
209 1.712090 8 C s 246 1.706984 9 C s
257 1.712842 9 C dxy 275 1.702868 10 C s
43 -1.676266 2 C s 362 -1.666622 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113629D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.667213 2 C pz 9 -1.257429 1 O pz
75 -1.012687 3 C pz 304 1.010138 12 H s
314 -1.008176 13 H s 5 0.984075 1 O pz
13 0.975677 1 O pz 96 0.833792 4 O pz
302 -0.667040 12 H s 312 0.663228 13 H s
Vector 330 Occ=0.000000D+00 E= 5.144946D+00
MO Center= 1.2D+00, 1.5D-02, -7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.599856 2 C s 130 -2.921493 5 C s
74 2.690598 3 C py 332 2.591318 15 H s
201 -2.514885 7 C dyy 188 2.052236 7 C s
277 1.890739 10 C py 73 1.850159 3 C px
151 1.842427 6 C s 172 1.778128 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239677D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.072920 8 C dxx 257 4.762655 9 C dxy
201 -4.562294 7 C dyy 342 -4.216683 16 H s
170 -3.790110 6 C dxy 352 3.793221 17 H s
332 3.615162 15 H s 68 -3.500603 3 C s
288 3.384949 10 C dyy 180 -3.056690 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292359D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.667109 7 C px 199 -2.463223 7 C dxy
228 2.474705 8 C dxy 211 -2.401448 8 C py
124 2.389353 5 C py 141 2.234423 5 C dxy
152 2.207926 6 C px 268 -2.134708 10 C px
188 -2.044548 7 C s 246 2.026433 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399969D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.470308 5 C dxy 43 4.150905 2 C s
130 -3.362310 5 C s 74 2.551971 3 C py
69 -2.467703 3 C px 127 -2.163920 5 C px
288 2.170313 10 C dyy 267 2.122895 10 C s
83 2.108868 3 C dxy 73 2.035155 3 C px
Vector 334 Occ=0.000000D+00 E= 5.803903D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.433690 2 C s 70 2.962958 3 C py
43 2.667164 2 C s 127 2.149446 5 C px
82 2.090337 3 C dxx 271 -1.819895 10 C s
74 1.703758 3 C py 69 1.654226 3 C px
68 -1.443927 3 C s 36 1.310729 2 C px
Vector 335 Occ=0.000000D+00 E= 5.984690D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.993943 8 C s 292 1.806742 11 H s
72 -1.621844 3 C s 8 -1.559090 1 O py
7 1.175194 1 O px 126 -1.159785 5 C s
127 1.123005 5 C px 39 1.111747 2 C s
160 -1.089978 6 C px 130 -1.063503 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277580D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.711731 3 C dxy 143 2.384018 5 C dyy
65 2.372080 3 C px 155 2.079464 6 C s
66 -1.725576 3 C py 95 -1.716527 4 O py
170 -1.658540 6 C dxy 94 1.647407 4 O px
217 1.639840 8 C s 257 1.591680 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806384D+00
MO Center= -2.1D+00, 7.2D-01, 2.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.385134 4 O dxz 109 1.356206 4 O dyz
113 -0.740766 4 O dxz 115 -0.725831 4 O dyz
84 0.451346 3 C dxz 86 0.451508 3 C dyz
57 0.435114 2 C dyz 142 0.349687 5 C dxz
22 0.145317 1 O dyz 289 -0.143185 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938578D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.937958 1 O dyz 28 -1.194207 1 O dyz
57 0.569100 2 C dyz 55 -0.406336 2 C dxz
20 0.351322 1 O dxz 302 -0.318815 12 H s
312 0.317434 13 H s 13 -0.271139 1 O pz
300 0.258290 11 H pz 109 -0.230415 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.942143D+00
MO Center= -2.2D+00, 5.2D-01, 2.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.651622 3 C dxy 39 1.605634 2 C s
217 -1.184851 8 C s 106 1.059553 4 O dxy
110 -0.891058 4 O dzz 141 0.824325 5 C dxy
112 -0.754169 4 O dxy 127 0.736469 5 C px
69 0.720147 3 C px 35 -0.711834 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989401D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.289684 1 O dxz 109 -1.046150 4 O dyz
107 1.002548 4 O dxz 26 -0.840590 1 O dxz
115 0.736340 4 O dyz 113 -0.700688 4 O dxz
42 0.493160 2 C pz 57 -0.459758 2 C dyz
84 -0.389942 3 C dxz 86 0.386340 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093033D+00
MO Center= -2.6D+00, -5.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.451259 1 O dxz 26 -1.079096 1 O dxz
109 0.978442 4 O dyz 107 -0.943446 4 O dxz
55 -0.847756 2 C dxz 115 -0.759321 4 O dyz
113 0.731738 4 O dxz 84 0.615858 3 C dxz
86 -0.608872 3 C dyz 100 0.434367 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.204759D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.759981 1 O s 43 -2.599530 2 C s
130 1.747787 5 C s 19 -1.394904 1 O dxy
217 1.320472 8 C s 12 1.293446 1 O py
74 -1.257591 3 C py 292 -1.210259 11 H s
40 1.168093 2 C px 25 1.120803 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287145D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.186608 1 O s 97 2.793630 4 O s
39 -2.421405 2 C s 130 2.377736 5 C s
70 -2.355749 3 C py 271 2.209528 10 C s
188 -1.957928 7 C s 128 1.945340 5 C py
68 1.819332 3 C s 72 1.615775 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329248D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.965998 4 O s 271 2.914756 10 C s
10 -2.628818 1 O s 85 -2.617401 3 C dyy
70 -2.149177 3 C py 98 2.110318 4 O px
35 1.917634 2 C s 39 -1.870943 2 C s
128 1.875442 5 C py 126 -1.700595 5 C s
Vector 345 Occ=0.000000D+00 E= 7.360055D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.185512 4 O s 82 -2.708799 3 C dxx
141 2.338843 5 C dxy 126 -2.224259 5 C s
43 -2.116180 2 C s 99 -2.108424 4 O py
74 -1.594033 3 C py 130 1.592585 5 C s
170 1.574009 6 C dxy 83 1.505446 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498264D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.340559 2 C s 246 -2.583297 9 C s
74 2.518063 3 C py 72 2.463560 3 C s
217 -2.422264 8 C s 73 2.258386 3 C px
97 -2.189376 4 O s 276 2.123789 10 C px
292 1.828888 11 H s 131 1.690005 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557495D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.384530 8 C s 180 3.057512 7 C s
238 3.058481 9 C s 151 2.983452 6 C s
267 2.890836 10 C s 122 2.337593 5 C s
213 2.288951 8 C s 126 2.032662 5 C s
130 -2.017583 5 C s 242 1.857745 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689423D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.640745 6 C s 238 -3.652952 9 C s
180 3.411032 7 C s 267 -3.336045 10 C s
242 -2.775160 9 C s 184 2.651942 7 C s
155 2.459829 6 C s 271 -2.353469 10 C s
168 -1.663513 6 C dzz 166 -1.653020 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701559D+00
MO Center= 1.3D+00, 4.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.525119 5 C s 209 -3.686395 8 C s
126 3.314189 5 C s 213 -3.090833 8 C s
267 2.538432 10 C s 217 -2.150237 8 C s
139 -2.053899 5 C dzz 134 -2.022348 5 C dxx
137 -2.010201 5 C dyy 180 -1.979409 7 C s
Vector 350 Occ=0.000000D+00 E= 8.828293D+00
MO Center= -1.6D+00, -1.5D+00, 1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.066763 2 C s 35 5.470097 2 C s
43 4.424233 2 C s 217 4.088445 8 C s
47 -3.133597 2 C dxx 52 -3.145935 2 C dzz
50 -3.120970 2 C dyy 53 -3.087215 2 C dxx
58 -3.068685 2 C dzz 159 -2.971865 6 C s
Vector 351 Occ=0.000000D+00 E= 8.845553D+00
MO Center= -1.0D+00, -8.2D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.254874 3 C s 64 5.965085 3 C s
79 -2.951553 3 C dyy 76 -2.929177 3 C dxx
81 -2.931548 3 C dzz 85 -2.531353 3 C dyy
87 -2.435650 3 C dzz 82 -2.410705 3 C dxx
72 -2.004752 3 C s 246 1.697123 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939754D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.357879 9 C s 155 5.603520 6 C s
246 -5.297817 9 C s 271 -3.898567 10 C s
184 -3.218343 7 C s 238 3.192670 9 C s
217 3.122652 8 C s 151 2.999214 6 C s
275 -2.895901 10 C s 213 -2.843454 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946047D+00
MO Center= 1.4D+00, 5.4D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.786635 8 C s 130 6.998265 5 C s
188 -6.250686 7 C s 213 -5.562786 8 C s
126 -5.380346 5 C s 184 5.258229 7 C s
159 -4.390382 6 C s 271 4.325960 10 C s
68 4.094693 3 C s 275 -3.687105 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054636D+00
MO Center= 1.3D+00, 5.0D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.199037 5 C s 155 -6.898341 6 C s
271 -6.502843 10 C s 184 6.271924 7 C s
242 6.038893 9 C s 213 -5.644043 8 C s
217 2.503402 8 C s 68 -2.478815 3 C s
151 -2.407996 6 C s 267 -2.310485 10 C s
Vector 355 Occ=0.000000D+00 E= 1.779466D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.004886 1 O s 10 6.000423 1 O s
43 3.870860 2 C s 97 -3.209388 4 O s
14 -3.185092 1 O s 18 -3.031705 1 O dxx
93 -3.046765 4 O s 21 -3.022404 1 O dyy
23 -3.033335 1 O dzz 130 -2.701630 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784054D+01
MO Center= -2.3D+00, 3.4D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.072109 4 O s 93 6.856174 4 O s
43 3.818688 2 C s 6 3.198612 1 O s
105 -3.037560 4 O dxx 108 -3.035562 4 O dyy
110 -3.028060 4 O dzz 116 -2.639372 4 O dzz
111 -2.580916 4 O dxx 114 -2.576955 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455831D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.853323 9 C s 180 2.790066 7 C s
209 2.758913 8 C s 184 2.738584 7 C s
238 2.748395 9 C s 151 2.669262 6 C s
39 2.529601 2 C s 267 2.361557 10 C s
72 -2.280805 3 C s 155 2.228367 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561319D+01
MO Center= 1.2D-01, -2.9D-01, 3.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.730453 8 C s 39 6.415592 2 C s
213 -5.361274 8 C s 68 4.932792 3 C s
159 -4.315852 6 C s 43 4.207458 2 C s
35 3.528197 2 C s 209 -3.431234 8 C s
131 3.326365 5 C px 64 3.069049 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573366D+01
MO Center= -8.0D-02, -2.6D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.055577 2 C s 68 -4.432194 3 C s
155 -4.185773 6 C s 267 2.879102 10 C s
31 -2.699982 2 C s 43 2.711520 2 C s
35 2.688119 2 C s 151 -2.515474 6 C s
53 -2.145588 2 C dxx 58 -2.098052 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581413D+01
MO Center= 2.1D+00, 4.5D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.998887 9 C s 184 -5.904706 7 C s
246 -4.197844 9 C s 238 3.920583 9 C s
155 3.665077 6 C s 180 -3.407265 7 C s
234 -3.333133 9 C s 176 2.831055 7 C s
256 -2.723055 9 C dxx 188 2.548607 7 C s
Vector 361 Occ=0.000000D+00 E= 3.593735D+01
MO Center= 7.3D-01, -1.2D-01, -2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.520286 8 C s 188 6.117009 7 C s
43 5.950668 2 C s 271 -5.903236 10 C s
130 -5.805330 5 C s 39 5.201701 2 C s
184 -4.341689 7 C s 213 3.948144 8 C s
267 -3.295319 10 C s 74 2.955895 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601927D+01
MO Center= 2.3D-01, 4.7D-01, 2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.546770 8 C s 130 6.474286 5 C s
246 -4.740343 9 C s 213 -4.694100 8 C s
126 -4.407202 5 C s 159 -4.047546 6 C s
275 -4.042793 10 C s 64 -3.832125 3 C s
72 3.664701 3 C s 242 3.628276 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621596D+01
MO Center= 4.1D-01, 2.1D-01, 5.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.931062 5 C s 217 -5.110852 8 C s
68 -4.357704 3 C s 122 4.097514 5 C s
118 -3.045542 5 C s 143 -2.732556 5 C dyy
267 2.716399 10 C s 130 -2.636121 5 C s
151 2.634246 6 C s 85 2.109321 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664247D+01
MO Center= 1.1D+00, 3.7D-01, -6.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.265367 5 C s 155 -5.099551 6 C s
271 -4.702304 10 C s 68 -4.031914 3 C s
184 3.836515 7 C s 242 3.745758 9 C s
267 -3.630079 10 C s 180 3.463570 7 C s
151 -3.227351 6 C s 238 3.234337 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747357D+01
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138877 1 O s 6 4.959687 1 O s
43 4.470195 2 C s 2 -4.080369 1 O s
14 -3.593363 1 O s 130 -3.106134 5 C s
97 -2.850401 4 O s 1 2.540760 1 O s
24 -2.389358 1 O dxx 27 -2.354743 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760503D+01
MO Center= -2.3D+00, 4.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.404322 4 O s 93 4.801580 4 O s
89 -4.092141 4 O s 43 4.067323 2 C s
88 2.543079 4 O s 116 -2.495877 4 O dzz
111 -2.456659 4 O dxx 114 -2.441926 4 O dyy
105 -2.235710 4 O dxx 108 -2.236970 4 O dyy
center of mass
--------------
x = -0.08142143 y = -0.00000513 z = 0.09143507
moments of inertia (a.u.)
------------------
747.492727303827 -583.050821011776 199.142978346203
-583.050821011776 2051.550294646588 55.352749212629
199.142978346203 55.352749212629 2748.570744296778
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.641530 1.755674 1.755674 -1.869818
1 0 1 0 0.036926 0.848562 0.848562 -1.660197
1 0 0 1 -0.165129 -3.166665 -3.166665 6.168201
2 2 0 0 -46.730379 -571.734300 -571.734300 1096.738220
2 1 1 0 -1.860326 -157.998986 -157.998986 314.137647
2 1 0 1 0.264187 53.973467 53.973467 -107.682748
2 0 2 0 -42.198164 -227.570062 -227.570062 412.941959
2 0 1 1 0.173746 15.053158 15.053158 -29.932571
2 0 0 2 -45.402206 -31.043622 -31.043622 16.685037
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907971 -3.151756 0.654206 -0.000004 0.000026 0.000019
2 C -3.276206 -2.996965 0.392443 -0.000013 0.000055 -0.000041
3 C -2.398918 -0.255338 0.324394 -0.000053 -0.000005 -0.000024
4 O -3.994327 1.396460 0.496452 0.000021 -0.000005 0.000021
5 C 0.334457 0.340388 0.053376 0.000022 0.000004 -0.000021
6 C 1.078194 2.876588 -0.016966 -0.000007 0.000015 0.000025
7 C 3.608102 3.507602 -0.269160 0.000057 -0.000023 -0.000018
8 C 5.426311 1.612583 -0.453747 -0.000040 0.000001 -0.000012
9 C 4.706247 -0.914675 -0.385412 0.000026 0.000028 -0.000013
10 C 2.172138 -1.550342 -0.132725 0.000021 -0.000023 0.000052
11 H -6.506272 -1.419986 0.726874 0.000001 -0.000021 0.000002
12 H -2.671674 -3.940500 -1.349306 0.000024 -0.000010 0.000012
13 H -2.341423 -3.964395 1.967195 -0.000013 -0.000023 0.000001
14 H -0.359017 4.319123 0.128412 -0.000006 -0.000002 -0.000010
15 H 4.168775 5.471652 -0.322514 -0.000015 0.000002 -0.000001
16 H 7.400057 2.105411 -0.649953 0.000008 -0.000007 0.000018
17 H 6.115434 -2.386872 -0.528857 -0.000015 -0.000012 -0.000017
18 H 1.640741 -3.521306 -0.082132 -0.000016 0.000001 0.000007
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 61.41 |
----------------------------------------
| WALL | 0.04 | 61.76 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -460.26454494 -3.4D-07 0.00003 0.00001 0.00087 0.00340 6594.5
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 1.40194 0.00000
2 Stretch 1 11 0.97033 -0.00002
3 Stretch 2 3 1.52370 -0.00001
4 Stretch 2 12 1.09597 0.00000
5 Stretch 2 13 1.09600 0.00001
6 Stretch 3 4 1.21864 -0.00002
7 Stretch 3 5 1.48733 0.00003
8 Stretch 5 6 1.39911 0.00000
9 Stretch 5 10 1.39873 0.00000
10 Stretch 6 7 1.38622 0.00001
11 Stretch 6 14 1.08030 0.00000
12 Stretch 7 8 1.39316 -0.00002
13 Stretch 7 15 1.08122 -0.00000
14 Stretch 8 9 1.39106 -0.00001
15 Stretch 8 16 1.08152 0.00000
16 Stretch 9 10 1.38899 0.00001
17 Stretch 9 17 1.08110 -0.00000
18 Stretch 10 18 1.08056 0.00000
19 Bend 1 2 3 111.13912 0.00001
20 Bend 1 2 12 110.26952 0.00001
21 Bend 1 2 13 110.23913 -0.00001
22 Bend 2 1 11 105.83496 0.00001
23 Bend 2 3 4 118.04156 0.00001
24 Bend 2 3 5 120.02634 -0.00000
25 Bend 3 2 12 108.96388 -0.00000
26 Bend 3 2 13 108.97843 0.00001
27 Bend 3 5 6 118.64941 -0.00000
28 Bend 3 5 10 122.09394 0.00000
29 Bend 4 3 5 121.93209 -0.00000
30 Bend 5 6 7 120.35115 -0.00000
31 Bend 5 6 14 118.54769 -0.00000
32 Bend 5 10 9 120.31586 -0.00001
33 Bend 5 10 18 120.51531 -0.00001
34 Bend 6 5 10 119.25665 -0.00000
35 Bend 6 7 8 120.02299 0.00000
36 Bend 6 7 15 119.93913 -0.00001
37 Bend 7 6 14 121.10116 0.00001
38 Bend 7 8 9 120.06745 0.00001
39 Bend 7 8 16 120.00808 -0.00000
40 Bend 8 7 15 120.03787 0.00001
41 Bend 8 9 10 119.98590 0.00000
42 Bend 8 9 17 120.13443 0.00001
43 Bend 9 8 16 119.92447 -0.00001
44 Bend 9 10 18 119.16883 0.00001
45 Bend 10 9 17 119.87967 -0.00001
46 Bend 12 2 13 107.15071 -0.00001
47 Torsion 1 2 3 4 0.02551 -0.00000
48 Torsion 1 2 3 5 -179.94719 -0.00001
49 Torsion 2 3 5 6 179.65049 -0.00001
50 Torsion 2 3 5 10 -0.33395 -0.00001
51 Torsion 3 2 1 11 -0.01753 -0.00000
52 Torsion 3 5 6 7 -179.96305 0.00001
53 Torsion 3 5 6 14 0.01149 0.00000
54 Torsion 3 5 10 9 179.96052 -0.00001
55 Torsion 3 5 10 18 -0.03422 -0.00000
56 Torsion 4 3 2 12 121.73488 0.00001
57 Torsion 4 3 2 13 -121.65557 0.00000
58 Torsion 4 3 5 6 -0.32112 -0.00001
59 Torsion 4 3 5 10 179.69445 -0.00001
60 Torsion 5 3 2 12 -58.23782 0.00001
61 Torsion 5 3 2 13 58.37173 0.00000
62 Torsion 5 6 7 8 -0.01139 -0.00000
63 Torsion 5 6 7 15 179.98681 -0.00000
64 Torsion 5 10 9 8 0.01538 0.00001
65 Torsion 5 10 9 17 -179.97717 0.00001
66 Torsion 6 5 10 9 -0.02383 -0.00001
67 Torsion 6 5 10 18 179.98143 -0.00000
68 Torsion 6 7 8 9 0.00268 -0.00000
69 Torsion 6 7 8 16 -179.98238 0.00000
70 Torsion 7 6 5 10 0.02184 0.00001
71 Torsion 7 8 9 10 -0.00467 -0.00000
72 Torsion 7 8 9 17 179.98785 -0.00000
73 Torsion 8 7 6 14 -179.98527 0.00000
74 Torsion 8 9 10 18 -179.98982 0.00000
75 Torsion 9 8 7 15 -179.99551 0.00000
76 Torsion 10 5 6 14 179.99638 -0.00000
77 Torsion 10 9 8 16 179.98041 -0.00001
78 Torsion 11 1 2 12 -120.96233 -0.00001
79 Torsion 11 1 2 13 120.92518 0.00001
80 Torsion 14 6 7 15 0.01293 0.00000
81 Torsion 15 7 8 16 0.01942 0.00000
82 Torsion 16 8 9 17 -0.02707 -0.00001
83 Torsion 17 9 10 18 0.01764 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57401E-07
Largest S eigenvalue : 5.71946E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.57D-07 1.97D-06 2.80D-06 5.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 6598.8
Time prior to 1st pass: 6598.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2645449211 -9.45D+02 4.03D-06 4.32D-07 6632.1
d= 0,ls=0.0,diis 2 -460.2645449937 -7.26D-08 4.44D-07 1.24D-08 6665.6
Total DFT energy = -460.264544993675
One electron energy = -1584.073102216728
Coulomb energy = 703.122405457970
Exchange-Corr. energy = -63.642286363385
Nuclear repulsion energy = 484.328438128467
Numeric. integr. density = 71.999938202552
Total iterative time = 66.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913971D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043970 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912882D+01
MO Center= -3.1D+00, -1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035666 1 O s 43 0.030633 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028204D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452936 3 C s
68 0.060705 3 C s 64 0.034351 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023708D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452906 2 C s
39 0.078167 2 C s 43 0.053012 2 C s
35 0.030133 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020897D+01
MO Center= 2.1D-01, 1.5D-01, 2.5D-02, r^2= 9.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555400 5 C s 118 0.444699 5 C s
262 0.103092 10 C s 263 0.082585 10 C s
126 0.051391 5 C s 130 -0.041970 5 C s
122 0.036177 5 C s 217 -0.036109 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020742D+01
MO Center= 1.1D+00, -7.9D-01, -6.8D-02, r^2= 9.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555004 10 C s 263 0.444513 10 C s
117 -0.103132 5 C s 118 -0.082571 5 C s
267 0.039931 10 C s 271 0.039556 10 C s
217 0.030188 8 C s 188 -0.028563 7 C s
233 0.027575 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020462D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561927 8 C s 205 0.450223 8 C s
213 0.052653 8 C s 233 0.050597 9 C s
217 -0.050295 8 C s 234 0.040638 9 C s
209 0.037465 8 C s 130 -0.036405 5 C s
175 0.032350 7 C s 176 0.026018 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020137D+01
MO Center= 2.5D+00, -4.7D-01, -2.0D-01, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561972 9 C s 234 0.450223 9 C s
242 0.050996 9 C s 204 -0.050168 8 C s
205 -0.040110 8 C s 238 0.037081 9 C s
217 0.034439 8 C s 262 -0.027625 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020060D+01
MO Center= 6.9D-01, 1.5D+00, -2.1D-02, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.539896 6 C s 147 0.432498 6 C s
175 0.164875 7 C s 176 0.132200 7 C s
155 0.041088 6 C s 151 0.038520 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019952D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.539460 7 C s 176 0.432163 7 C s
146 -0.165560 6 C s 147 -0.132500 6 C s
184 0.050179 7 C s 217 0.036279 8 C s
180 0.036080 7 C s 188 -0.033550 7 C s
204 -0.031234 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075211D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.430121 4 O s 97 0.307833 4 O s
64 0.205547 3 C s 6 0.181308 1 O s
89 -0.148447 4 O s 10 0.110117 1 O s
35 0.098405 2 C s 88 -0.096376 4 O s
68 0.094202 3 C s 60 -0.091137 3 C s
Vector 12 Occ=2.000000D+00 E=-1.023930D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475215 1 O s 10 0.314714 1 O s
93 -0.205497 4 O s 2 -0.160259 1 O s
97 -0.150423 4 O s 35 0.128074 2 C s
1 -0.103896 1 O s 291 0.080755 11 H s
89 0.070283 4 O s 36 -0.067751 2 C px
Vector 13 Occ=2.000000D+00 E=-8.863165D-01
MO Center= 1.4D+00, 4.4D-01, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220894 5 C s 267 0.220363 10 C s
151 0.205560 6 C s 209 0.200495 8 C s
238 0.198237 9 C s 180 0.192094 7 C s
126 0.085058 5 C s 118 -0.083870 5 C s
263 -0.080085 10 C s 147 -0.074906 6 C s
Vector 14 Occ=2.000000D+00 E=-7.937036D-01
MO Center= 8.9D-01, 2.6D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260607 5 C s 209 -0.250975 8 C s
180 -0.186129 7 C s 64 0.164364 3 C s
267 0.135189 10 C s 238 -0.124475 9 C s
35 0.114287 2 C s 93 -0.112913 4 O s
97 -0.106314 4 O s 118 -0.097663 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749248D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278815 6 C s 238 -0.271784 9 C s
267 -0.224566 10 C s 180 0.218955 7 C s
242 -0.103754 9 C s 147 -0.103039 6 C s
234 0.101229 9 C s 155 0.096206 6 C s
263 0.082951 10 C s 176 -0.081511 7 C s
Vector 16 Occ=2.000000D+00 E=-7.286740D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342760 2 C s 64 0.178436 3 C s
6 -0.155904 1 O s 209 0.152013 8 C s
31 -0.119641 2 C s 267 -0.117616 10 C s
130 0.109824 5 C s 10 -0.107082 1 O s
66 -0.101228 3 C py 39 0.095866 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490077D-01
MO Center= 7.5D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226630 8 C s 122 0.183893 5 C s
267 -0.172724 10 C s 35 -0.151949 2 C s
64 0.149865 3 C s 180 -0.138763 7 C s
43 0.115392 2 C s 65 0.103376 3 C px
130 -0.103574 5 C s 151 -0.092556 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304897D-01
MO Center= 1.3D+00, 3.7D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225731 9 C s 151 0.220728 6 C s
180 -0.181681 7 C s 267 -0.179539 10 C s
124 0.133363 5 C py 211 -0.127080 8 C py
120 0.094437 5 C py 35 0.093183 2 C s
207 -0.091098 8 C py 268 0.091110 10 C px
Vector 19 Occ=2.000000D+00 E=-5.786465D-01
MO Center= -4.9D-02, -1.5D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234202 3 C s 217 0.139349 8 C s
93 -0.138180 4 O s 123 -0.125250 5 C px
97 -0.123742 4 O s 122 -0.108007 5 C s
37 0.106755 2 C py 238 0.104268 9 C s
153 0.102560 6 C py 7 -0.100760 1 O px
Vector 20 Occ=2.000000D+00 E=-5.499069D-01
MO Center= -1.8D-01, -1.6D-01, 6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214498 2 C s 37 -0.135281 2 C py
74 0.134006 3 C py 8 -0.121950 1 O py
73 0.112433 3 C px 66 0.109560 3 C py
130 -0.104462 5 C s 65 0.098753 3 C px
269 -0.098206 10 C py 362 0.096411 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144348D-01
MO Center= -3.8D-02, 1.5D-01, 4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142953 4 O px 97 -0.139138 4 O s
64 0.135623 3 C s 210 -0.127950 8 C px
151 -0.120341 6 C s 180 0.114402 7 C s
93 -0.111137 4 O s 66 0.108478 3 C py
8 -0.107932 1 O py 98 0.107883 4 O px
Vector 22 Occ=2.000000D+00 E=-4.853376D-01
MO Center= -1.7D+00, -1.2D+00, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243169 2 C pz 34 0.171255 2 C pz
312 0.154262 13 H s 302 -0.151842 12 H s
67 0.145057 3 C pz 42 0.132777 2 C pz
9 0.130897 1 O pz 96 0.117362 4 O pz
13 0.107429 1 O pz 311 0.107556 13 H s
Vector 23 Occ=2.000000D+00 E=-4.849592D-01
MO Center= -9.7D-02, 1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.223058 2 C s 97 0.165601 4 O s
130 -0.163879 5 C s 95 0.156775 4 O py
65 0.146911 3 C px 93 0.143496 4 O s
74 0.126056 3 C py 91 0.111245 4 O py
99 0.109241 4 O py 72 -0.105152 3 C s
Vector 24 Occ=2.000000D+00 E=-4.753906D-01
MO Center= 2.6D-01, -1.7D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163387 5 C s 7 0.145837 1 O px
72 0.143755 3 C s 268 -0.136203 10 C px
36 -0.128023 2 C px 124 -0.126923 5 C py
182 0.114456 7 C py 43 -0.113304 2 C s
239 0.113292 9 C px 11 0.106400 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651348D-01
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157552 9 C py 153 0.145498 6 C py
122 -0.141288 5 C s 181 -0.111075 7 C px
236 0.111214 9 C py 211 -0.110008 8 C py
94 0.104296 4 O px 209 0.104170 8 C s
149 0.101755 6 C py 182 -0.099258 7 C py
Vector 26 Occ=2.000000D+00 E=-4.489383D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156807 9 C px 152 0.151070 6 C px
322 -0.132792 14 H s 352 0.129812 17 H s
269 -0.127998 10 C py 182 -0.127258 7 C py
153 -0.124327 6 C py 240 -0.111067 9 C py
235 0.109846 9 C px 148 0.105477 6 C px
Vector 27 Occ=2.000000D+00 E=-4.326853D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172757 1 O px 94 -0.164969 4 O px
95 0.144228 4 O py 97 0.143821 4 O s
130 0.137631 5 C s 11 0.133249 1 O px
36 -0.130009 2 C px 66 -0.124046 3 C py
37 0.118900 2 C py 3 0.117582 1 O px
Vector 28 Occ=2.000000D+00 E=-4.106989D-01
MO Center= -3.5D-01, -5.8D-03, 8.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.181968 4 O pz 100 0.154798 4 O pz
125 0.153691 5 C pz 67 0.140230 3 C pz
92 0.124055 4 O pz 38 -0.118871 2 C pz
154 0.114326 6 C pz 270 0.111369 10 C pz
9 -0.100084 1 O pz 121 0.097795 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.877883D-01
MO Center= 1.4D+00, 4.1D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158179 8 C px 152 0.138803 6 C px
181 -0.136337 7 C px 342 0.135844 16 H s
239 -0.134129 9 C px 268 0.133231 10 C px
341 0.117358 16 H s 206 0.111034 8 C px
214 0.100911 8 C px 240 -0.100502 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806739D-01
MO Center= 6.7D-02, 3.9D-01, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247384 4 O pz 100 0.211056 4 O pz
92 0.168551 4 O pz 67 0.138785 3 C pz
212 -0.137379 8 C pz 241 -0.133775 9 C pz
183 -0.123478 7 C pz 270 -0.108637 10 C pz
63 0.094281 3 C pz 154 -0.093175 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717795D-01
MO Center= 8.7D-01, 3.7D-01, -4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136535 8 C py 124 0.127074 5 C py
322 -0.124866 14 H s 182 0.120129 7 C py
153 -0.118491 6 C py 240 0.114830 9 C py
8 0.111903 1 O py 269 -0.110511 10 C py
43 -0.109920 2 C s 352 -0.107677 17 H s
Vector 32 Occ=2.000000D+00 E=-3.565607D-01
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268541 1 O py 12 0.214956 1 O py
4 0.187561 1 O py 10 -0.182880 1 O s
6 -0.136483 1 O s 94 0.134153 4 O px
7 0.131855 1 O px 66 0.132391 3 C py
11 0.120234 1 O px 98 0.117053 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925051D-01
MO Center= -1.1D+00, -6.9D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.297906 1 O pz 13 0.275509 1 O pz
5 0.204993 1 O pz 212 0.128495 8 C pz
125 -0.123547 5 C pz 183 0.123652 7 C pz
303 0.111977 12 H s 313 -0.112317 13 H s
96 0.110956 4 O pz 270 -0.109024 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.845795D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265783 4 O py 99 0.258913 4 O py
94 0.250038 4 O px 98 0.243648 4 O px
91 0.186222 4 O py 90 0.173686 4 O px
37 0.160743 2 C py 130 -0.143993 5 C s
123 0.133305 5 C px 217 -0.124066 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810902D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219475 6 C pz 241 -0.218711 9 C pz
245 -0.181752 9 C pz 158 0.178535 6 C pz
183 0.166963 7 C pz 270 -0.165694 10 C pz
150 0.144208 6 C pz 237 -0.143981 9 C pz
187 0.138783 7 C pz 274 -0.137602 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774663D-01
MO Center= -3.1D-01, -3.8D-01, 7.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254395 1 O pz 13 0.238158 1 O pz
125 0.184748 5 C pz 5 0.175249 1 O pz
212 -0.173960 8 C pz 129 0.147552 5 C pz
216 -0.144748 8 C pz 121 0.119506 5 C pz
208 -0.114344 8 C pz 270 0.111985 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.270367D-02
MO Center= 9.7D-02, 2.7D-01, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.303614 5 C pz 71 0.298368 3 C pz
67 0.236031 3 C pz 216 0.235058 8 C pz
100 -0.224238 4 O pz 162 -0.213630 6 C pz
96 -0.202047 4 O pz 220 0.190908 8 C pz
278 -0.186141 10 C pz 212 0.178804 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.666094D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.476875 10 C pz 249 0.452701 9 C pz
191 -0.395327 7 C pz 162 0.359916 6 C pz
274 -0.314876 10 C pz 245 0.311441 9 C pz
158 0.302440 6 C pz 187 -0.303896 7 C pz
154 0.206790 6 C pz 183 -0.206879 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.631776D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.961954 2 C s 131 4.537549 5 C px
217 3.926659 8 C s 130 3.063374 5 C s
159 -2.328817 6 C s 246 -2.159396 9 C s
354 -1.978756 17 H s 72 1.960178 3 C s
74 1.449341 3 C py 247 1.354219 9 C px
Vector 40 Occ=0.000000D+00 E=-6.859584D-04
MO Center= 1.7D+00, 1.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.129794 2 C s 188 -2.361303 7 C s
344 2.295142 16 H s 334 1.940129 15 H s
218 -1.895183 8 C px 364 -1.729687 18 H s
277 -1.648450 10 C py 159 -1.428605 6 C s
131 1.255061 5 C px 247 1.232920 9 C px
Vector 41 Occ=0.000000D+00 E= 5.768374D-03
MO Center= 8.7D-01, 6.3D-01, -4.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.219725 9 C s 217 3.063321 8 C s
334 -2.466043 15 H s 354 2.345617 17 H s
324 -2.270421 14 H s 130 2.195926 5 C s
275 -2.103795 10 C s 190 1.996700 7 C py
160 -1.852325 6 C px 219 -1.830971 8 C py
Vector 42 Occ=0.000000D+00 E= 1.152204D-02
MO Center= 4.7D-01, 8.8D-02, -4.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.019503 12 H s 314 -1.011853 13 H s
220 -0.759298 8 C pz 191 0.564627 7 C pz
46 0.489186 2 C pz 249 0.456225 9 C pz
71 0.401574 3 C pz 216 -0.312125 8 C pz
129 -0.281992 5 C pz 133 -0.264315 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.071782D-02
MO Center= -9.8D-02, -6.4D-02, 5.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.962598 18 H s 130 -3.488830 5 C s
277 3.219195 10 C py 334 3.028482 15 H s
344 -3.026318 16 H s 72 -2.870463 3 C s
246 2.779530 9 C s 218 2.417271 8 C px
131 -2.393571 5 C px 190 -2.251860 7 C py
Vector 44 Occ=0.000000D+00 E= 2.543395D-02
MO Center= -8.4D-02, -1.5D+00, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.593308 12 H s 314 -3.579894 13 H s
46 2.370848 2 C pz 75 -1.490727 3 C pz
133 1.019676 5 C pz 249 -0.594948 9 C pz
191 -0.343986 7 C pz 17 -0.246196 1 O pz
104 0.239075 4 O pz 220 0.235841 8 C pz
Vector 45 Occ=0.000000D+00 E= 2.721701D-02
MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.109037 5 C s 354 -4.755428 17 H s
324 -4.227015 14 H s 344 4.122271 16 H s
248 -4.095762 9 C py 218 -3.924361 8 C px
161 3.793819 6 C py 217 3.609143 8 C s
246 -3.359799 9 C s 43 -3.223344 2 C s
Vector 46 Occ=0.000000D+00 E= 3.959371D-02
MO Center= -1.9D-01, -1.4D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.019841 9 C s 130 -9.000584 5 C s
72 -8.247337 3 C s 131 -8.107734 5 C px
161 -5.849298 6 C py 159 4.263098 6 C s
43 -4.045693 2 C s 188 3.930621 7 C s
275 3.899202 10 C s 73 -3.370333 3 C px
Vector 47 Occ=0.000000D+00 E= 5.192920D-02
MO Center= 9.9D-01, 1.4D+00, -5.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.053487 8 C s 130 11.930174 5 C s
188 -8.324553 7 C s 190 6.878106 7 C py
159 -6.270177 6 C s 334 -6.284909 15 H s
43 -5.211212 2 C s 218 -4.983358 8 C px
275 -4.995928 10 C s 324 4.968089 14 H s
Vector 48 Occ=0.000000D+00 E= 5.919512D-02
MO Center= 1.5D+00, 5.3D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.543689 13 H s 304 -1.532938 12 H s
133 1.403379 5 C pz 75 -1.146136 3 C pz
220 -0.860127 8 C pz 162 -0.632646 6 C pz
278 -0.625913 10 C pz 249 0.260832 9 C pz
191 -0.242876 7 C pz 187 0.220172 7 C pz
Vector 49 Occ=0.000000D+00 E= 6.192877D-02
MO Center= -4.2D-03, -1.3D+00, 4.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.061531 2 C s 364 7.137103 18 H s
130 -5.779809 5 C s 354 -5.178732 17 H s
188 5.065579 7 C s 277 4.686746 10 C py
248 -4.210925 9 C py 72 -3.639477 3 C s
275 -3.386172 10 C s 74 2.663883 3 C py
Vector 50 Occ=0.000000D+00 E= 7.390376D-02
MO Center= -2.4D-01, -1.0D+00, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.387199 2 C s 131 16.845111 5 C px
246 -9.683119 9 C s 159 -8.804509 6 C s
74 8.363731 3 C py 45 6.349885 2 C py
73 6.180183 3 C px 188 -5.777924 7 C s
72 5.459838 3 C s 130 5.139638 5 C s
Vector 51 Occ=0.000000D+00 E= 7.745929D-02
MO Center= 1.0D+00, 3.8D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.388998 9 C pz 162 -1.358013 6 C pz
133 1.328344 5 C pz 75 -1.026189 3 C pz
304 -0.731926 12 H s 314 0.722872 13 H s
278 -0.671743 10 C pz 46 -0.464298 2 C pz
313 0.233608 13 H s 303 -0.223196 12 H s
Vector 52 Occ=0.000000D+00 E= 9.624636D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.979456 2 C s 131 15.542109 5 C px
217 13.831078 8 C s 130 11.760600 5 C s
159 -10.788362 6 C s 246 -8.945104 9 C s
73 7.508376 3 C px 72 7.347945 3 C s
188 -7.254831 7 C s 277 -5.954168 10 C py
Vector 53 Occ=0.000000D+00 E= 9.922186D-02
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.041052 8 C s 130 8.730196 5 C s
248 -7.966127 9 C py 275 -7.070828 10 C s
276 -4.657746 10 C px 131 4.524128 5 C px
73 -4.500808 3 C px 246 -4.478800 9 C s
160 -4.258037 6 C px 354 -4.150477 17 H s
Vector 54 Occ=0.000000D+00 E= 9.980705D-02
MO Center= 6.6D-01, -3.0D-02, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.194041 5 C pz 304 -2.064488 12 H s
278 -1.946892 10 C pz 191 1.921677 7 C pz
314 1.897191 13 H s 162 -1.723839 6 C pz
75 -1.697953 3 C pz 73 -0.445270 3 C px
217 0.403988 8 C s 276 -0.384429 10 C px
Vector 55 Occ=0.000000D+00 E= 1.035782D-01
MO Center= 9.0D-01, 7.2D-02, -4.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.852425 8 C s 159 -14.810352 6 C s
275 -12.596745 10 C s 130 9.389542 5 C s
218 -9.113137 8 C px 188 -8.839364 7 C s
131 8.018819 5 C px 344 7.422082 16 H s
43 6.665365 2 C s 246 -6.199023 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082228D-01
MO Center= 2.5D+00, 1.2D+00, -2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.042324 3 C s 188 -6.781966 7 C s
218 -6.575237 8 C px 334 6.351949 15 H s
277 -6.013378 10 C py 130 5.945400 5 C s
43 5.792793 2 C s 344 5.758949 16 H s
190 -5.391979 7 C py 246 -4.864119 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141303D-01
MO Center= 6.9D-02, -1.4D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.487692 2 C pz 314 -2.446890 13 H s
130 2.273051 5 C s 304 2.232792 12 H s
220 1.788215 8 C pz 191 -1.456011 7 C pz
72 1.343758 3 C s 188 -1.326802 7 C s
190 1.324732 7 C py 217 1.253145 8 C s
Vector 58 Occ=0.000000D+00 E= 1.145263D-01
MO Center= 2.7D+00, 4.5D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.411266 5 C s 190 9.240627 7 C py
72 8.766666 3 C s 188 -8.529924 7 C s
354 8.395302 17 H s 132 7.678726 5 C py
334 -7.449054 15 H s 246 -7.197677 9 C s
277 -6.964987 10 C py 217 6.806061 8 C s
Vector 59 Occ=0.000000D+00 E= 1.187686D-01
MO Center= 1.1D+00, -1.2D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.392151 7 C s 246 -14.526407 9 C s
219 -11.692638 8 C py 364 9.886749 18 H s
277 8.588177 10 C py 275 -7.238622 10 C s
248 -6.920750 9 C py 324 -6.763516 14 H s
159 5.827146 6 C s 161 5.006058 6 C py
Vector 60 Occ=0.000000D+00 E= 1.263926D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.808577 9 C pz 220 3.637671 8 C pz
278 2.766165 10 C pz 191 -2.404125 7 C pz
162 1.425340 6 C pz 133 -1.356972 5 C pz
75 -0.519121 3 C pz 129 -0.499503 5 C pz
158 0.444448 6 C pz 247 -0.413977 9 C px
Vector 61 Occ=0.000000D+00 E= 1.282681D-01
MO Center= 9.8D-01, 3.7D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.518759 8 C s 188 -13.011391 7 C s
130 10.964518 5 C s 218 -9.137153 8 C px
159 -8.844560 6 C s 190 7.499836 7 C py
43 -7.063122 2 C s 246 6.616797 9 C s
73 -5.505786 3 C px 276 -5.272694 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302948D-01
MO Center= 4.8D-01, -1.1D+00, -8.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.420834 5 C s 217 20.439343 8 C s
43 -18.339871 2 C s 246 -14.564198 9 C s
248 -11.477184 9 C py 275 -10.864147 10 C s
218 -10.301970 8 C px 72 9.620551 3 C s
219 -7.953292 8 C py 131 7.730048 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391986D-01
MO Center= 6.4D-02, -5.7D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.302467 12 H s 314 -5.296180 13 H s
133 4.717239 5 C pz 46 4.506522 2 C pz
75 -2.999969 3 C pz 162 -2.616977 6 C pz
191 1.197145 7 C pz 249 -0.866103 9 C pz
73 -0.422753 3 C px 44 0.408196 2 C px
Vector 64 Occ=0.000000D+00 E= 1.407501D-01
MO Center= 6.6D-02, 6.9D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.741004 8 C s 275 -14.117262 10 C s
159 -12.863835 6 C s 190 10.269693 7 C py
161 -9.292134 6 C py 72 -8.353304 3 C s
189 -8.394347 7 C px 276 -7.934363 10 C px
73 -6.808157 3 C px 324 5.915569 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486760D-01
MO Center= 3.4D-01, 1.4D+00, 9.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.632534 2 C s 246 -21.779930 9 C s
74 16.465451 3 C py 131 15.534727 5 C px
73 14.630497 3 C px 188 13.827421 7 C s
161 13.602705 6 C py 190 -12.518650 7 C py
217 -12.334870 8 C s 324 -9.938910 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569392D-01
MO Center= 1.9D-01, -1.8D-02, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.154557 5 C pz 278 -4.426715 10 C pz
75 -3.249330 3 C pz 314 2.731396 13 H s
304 -2.715958 12 H s 191 -1.732323 7 C pz
249 1.426162 9 C pz 131 0.949315 5 C px
42 0.554146 2 C pz 220 0.517314 8 C pz
Vector 67 Occ=0.000000D+00 E= 1.590716D-01
MO Center= -3.9D-01, -4.7D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.503793 2 C pz 304 5.682164 12 H s
314 -5.678157 13 H s 75 -3.881458 3 C pz
162 2.819050 6 C pz 249 1.376380 9 C pz
191 -1.297299 7 C pz 220 -0.703131 8 C pz
44 0.579532 2 C px 73 -0.541047 3 C px
Vector 68 Occ=0.000000D+00 E= 1.624604D-01
MO Center= -6.8D-01, -1.1D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.045521 2 C s 246 -14.997784 9 C s
131 13.237349 5 C px 73 8.918604 3 C px
74 7.727257 3 C py 276 6.651008 10 C px
248 -6.147312 9 C py 354 -6.029189 17 H s
44 5.699204 2 C px 189 5.483117 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659465D-01
MO Center= 1.1D+00, 8.8D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.726400 7 C s 246 -15.721567 9 C s
217 -13.277597 8 C s 43 12.907767 2 C s
219 -12.648083 8 C py 189 9.742664 7 C px
73 7.233064 3 C px 130 -7.018246 5 C s
74 6.078749 3 C py 334 -5.655100 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706819D-01
MO Center= 4.8D-01, -4.6D-02, -6.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.732980 5 C pz 162 -4.091035 6 C pz
191 4.037211 7 C pz 220 -3.947809 8 C pz
278 -3.308438 10 C pz 249 3.285576 9 C pz
313 -1.575169 13 H s 303 1.556177 12 H s
75 -1.344096 3 C pz 314 1.041621 13 H s
Vector 71 Occ=0.000000D+00 E= 1.737244D-01
MO Center= 5.0D-01, 2.3D-01, 2.8D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.329804 9 C s 217 -22.004827 8 C s
43 -20.337266 2 C s 188 -15.944626 7 C s
275 15.879120 10 C s 74 -13.164271 3 C py
247 11.760137 9 C px 219 10.636143 8 C py
159 10.009581 6 C s 248 8.881283 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784397D-01
MO Center= 3.1D-01, -1.4D+00, 1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.799096 8 C s 275 -18.072274 10 C s
159 -13.741902 6 C s 364 13.520851 18 H s
248 -12.210929 9 C py 218 -9.999815 8 C px
276 -9.466877 10 C px 277 9.072492 10 C py
130 8.926349 5 C s 354 -7.518722 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868936D-01
MO Center= -4.1D-01, 2.1D-01, 8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.656901 7 C s 130 42.801354 5 C s
72 32.254989 3 C s 43 -17.546747 2 C s
132 16.198260 5 C py 276 15.381350 10 C px
248 13.304390 9 C py 277 -11.304225 10 C py
131 10.624672 5 C px 160 10.615082 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002278D-01
MO Center= 2.4D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.441076 9 C s 188 -28.254665 7 C s
219 27.636706 8 C py 275 26.002518 10 C s
217 -22.544896 8 C s 248 19.946866 9 C py
189 -13.465789 7 C px 247 11.955125 9 C px
130 -11.431571 5 C s 72 -7.355988 3 C s
Vector 75 Occ=0.000000D+00 E= 2.089119D-01
MO Center= 6.8D-01, -9.8D-02, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.380702 5 C s 246 -59.915703 9 C s
72 44.264728 3 C s 131 27.073614 5 C px
43 -25.497504 2 C s 217 25.031864 8 C s
189 22.830101 7 C px 161 22.469085 6 C py
219 -22.306897 8 C py 275 -18.860775 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151335D-01
MO Center= 1.3D+00, 1.2D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.872624 8 C s 159 -23.533845 6 C s
275 -16.472089 10 C s 189 -13.762168 7 C px
72 -12.586135 3 C s 188 -11.707758 7 C s
43 10.560375 2 C s 218 -8.223208 8 C px
246 7.809011 9 C s 190 6.516810 7 C py
Vector 77 Occ=0.000000D+00 E= 2.206082D-01
MO Center= 1.3D-02, -8.4D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 6.005791 10 C pz 249 -5.066001 9 C pz
162 4.446924 6 C pz 133 -4.377543 5 C pz
220 4.089444 8 C pz 191 -3.997675 7 C pz
46 3.438530 2 C pz 304 2.754392 12 H s
314 -2.727892 13 H s 313 -2.078014 13 H s
Vector 78 Occ=0.000000D+00 E= 2.208447D-01
MO Center= -1.0D-01, -2.2D-02, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.428445 8 C s 159 -44.853107 6 C s
131 37.545266 5 C px 188 -35.457470 7 C s
43 32.063227 2 C s 130 30.955604 5 C s
275 -29.268723 10 C s 190 15.636486 7 C py
218 -14.561175 8 C px 132 13.953532 5 C py
Vector 79 Occ=0.000000D+00 E= 2.254984D-01
MO Center= -1.7D-01, -2.4D-01, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.463614 2 C s 131 35.873721 5 C px
74 29.232184 3 C py 188 -27.769167 7 C s
159 -27.217885 6 C s 73 22.353998 3 C px
247 17.772408 9 C px 219 16.537699 8 C py
72 14.295383 3 C s 276 13.281819 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350480D-01
MO Center= 5.2D-02, 1.2D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.998019 5 C s 246 -19.967669 9 C s
72 19.301336 3 C s 43 -17.597200 2 C s
189 13.844023 7 C px 217 -12.748661 8 C s
74 -11.976194 3 C py 131 9.795138 5 C px
219 -9.102516 8 C py 159 8.455897 6 C s
Vector 81 Occ=0.000000D+00 E= 2.622976D-01
MO Center= 8.1D-01, 6.1D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.775024 8 C s 275 -21.917376 10 C s
219 -14.446004 8 C py 188 13.566372 7 C s
190 13.207384 7 C py 247 -13.075398 9 C px
246 -12.626613 9 C s 248 -12.606742 9 C py
160 -10.443624 6 C px 72 -8.709618 3 C s
Vector 82 Occ=0.000000D+00 E= 2.656065D-01
MO Center= 1.2D+00, 2.0D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.656372 7 C s 246 -28.396316 9 C s
219 -23.885183 8 C py 159 18.113530 6 C s
277 15.575979 10 C py 218 14.540486 8 C px
248 -14.293134 9 C py 247 -14.158623 9 C px
189 13.869241 7 C px 130 -13.395761 5 C s
Vector 83 Occ=0.000000D+00 E= 2.712082D-01
MO Center= 8.5D-02, 2.6D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.356085 7 C s 246 -34.668703 9 C s
43 23.095267 2 C s 219 -22.837292 8 C py
217 -18.866389 8 C s 189 16.197546 7 C px
130 -15.646610 5 C s 159 11.485641 6 C s
132 -8.799653 5 C py 74 8.718850 3 C py
Vector 84 Occ=0.000000D+00 E= 2.763090D-01
MO Center= -4.7D-01, -6.6D-01, 8.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.070873 8 C s 72 -32.727034 3 C s
276 -24.954173 10 C px 73 -23.027969 3 C px
188 22.920570 7 C s 248 -22.780501 9 C py
246 21.871708 9 C s 161 -21.414897 6 C py
275 -19.446053 10 C s 131 -18.068199 5 C px
Vector 85 Occ=0.000000D+00 E= 2.827284D-01
MO Center= -2.0D+00, 1.2D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.351485 5 C pz 46 -4.159471 2 C pz
304 -4.030017 12 H s 314 3.870635 13 H s
162 -3.323860 6 C pz 278 -2.631913 10 C pz
75 -2.291689 3 C pz 104 2.066425 4 O pz
191 1.994160 7 C pz 303 -1.645382 12 H s
Vector 86 Occ=0.000000D+00 E= 2.843258D-01
MO Center= 9.2D-01, 2.6D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.726290 5 C s 43 -24.124035 2 C s
246 -22.787170 9 C s 72 20.020333 3 C s
217 18.872497 8 C s 161 14.718093 6 C py
218 -13.057413 8 C px 188 -11.760811 7 C s
275 -11.156460 10 C s 219 -10.623039 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891555D-01
MO Center= 1.1D+00, -2.8D-02, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.191820 2 C s 188 -15.646764 7 C s
247 15.271815 9 C px 159 -14.355867 6 C s
73 13.553768 3 C px 276 11.398067 10 C px
72 10.371867 3 C s 160 10.259031 6 C px
218 -9.146395 8 C px 354 -9.083611 17 H s
Vector 88 Occ=0.000000D+00 E= 3.022982D-01
MO Center= -1.4D+00, -7.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.162541 2 C s 217 -43.278807 8 C s
73 25.239529 3 C px 276 24.294463 10 C px
74 22.096259 3 C py 246 -19.532490 9 C s
72 19.289600 3 C s 131 18.598487 5 C px
160 13.531493 6 C px 275 13.337929 10 C s
Vector 89 Occ=0.000000D+00 E= 3.127832D-01
MO Center= -1.2D+00, -8.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 32.064005 9 C s 43 -25.793639 2 C s
72 -18.977651 3 C s 131 -17.803438 5 C px
276 -12.658829 10 C px 161 -10.451391 6 C py
73 -9.676481 3 C px 130 -9.695547 5 C s
74 -9.500524 3 C py 219 9.032242 8 C py
Vector 90 Occ=0.000000D+00 E= 3.143889D-01
MO Center= -2.6D+00, -9.0D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.544678 2 C pz 75 -5.684375 3 C pz
314 -5.594318 13 H s 304 5.456643 12 H s
17 -2.731265 1 O pz 104 2.087854 4 O pz
313 -1.763427 13 H s 303 1.459261 12 H s
42 1.439002 2 C pz 44 1.127441 2 C px
Vector 91 Occ=0.000000D+00 E= 3.188229D-01
MO Center= 5.5D-01, 6.5D-01, -5.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.150476 5 C s 43 23.571912 2 C s
188 22.797375 7 C s 74 20.550968 3 C py
190 -14.531577 7 C py 132 -14.284055 5 C py
72 -11.938023 3 C s 248 -11.186748 9 C py
218 10.782428 8 C px 73 8.679408 3 C px
Vector 92 Occ=0.000000D+00 E= 3.243217D-01
MO Center= -7.5D-01, -2.3D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.989843 5 C s 131 16.826786 5 C px
72 15.894400 3 C s 188 -15.811870 7 C s
246 -15.272926 9 C s 74 11.997323 3 C py
159 -9.352751 6 C s 161 8.349551 6 C py
276 7.799603 10 C px 160 7.535314 6 C px
Vector 93 Occ=0.000000D+00 E= 3.328155D-01
MO Center= 1.2D+00, 7.2D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.946629 7 C s 248 -23.301565 9 C py
246 -21.757031 9 C s 275 -14.592265 10 C s
190 -13.990420 7 C py 219 -13.512200 8 C py
277 13.050207 10 C py 217 12.200791 8 C s
161 11.522020 6 C py 160 -11.022173 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388812D-01
MO Center= 8.7D-01, 7.9D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.690438 8 C s 159 -24.327687 6 C s
218 -21.074182 8 C px 275 -20.571265 10 C s
72 -18.519811 3 C s 276 -17.571949 10 C px
43 12.630489 2 C s 160 -12.386139 6 C px
190 11.786017 7 C py 189 -10.367611 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524762D-01
MO Center= -9.1D-02, 1.5D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.683077 2 C s 74 26.118744 3 C py
217 -24.725527 8 C s 130 -22.943227 5 C s
73 20.933182 3 C px 132 -14.431680 5 C py
161 14.439133 6 C py 276 13.853716 10 C px
190 -13.375030 7 C py 188 12.870489 7 C s
Vector 96 Occ=0.000000D+00 E= 3.690306D-01
MO Center= -1.3D+00, -7.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.373529 8 C s 72 -25.163070 3 C s
276 -19.250380 10 C px 43 -17.520126 2 C s
74 -17.399236 3 C py 160 -16.601549 6 C px
73 -16.452961 3 C px 275 -14.820382 10 C s
188 13.122838 7 C s 246 12.582818 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760802D-01
MO Center= 4.4D-02, -9.4D-02, 4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.569858 8 C s 159 -10.284727 6 C s
190 7.740829 7 C py 275 -7.419656 10 C s
276 -7.054669 10 C px 188 -6.684705 7 C s
131 6.418338 5 C px 130 6.369940 5 C s
248 -5.955796 9 C py 160 -5.676879 6 C px
Vector 98 Occ=0.000000D+00 E= 4.032700D-01
MO Center= -2.5D-01, -1.5D-02, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.595010 5 C s 246 -29.661483 9 C s
72 21.904388 3 C s 131 20.611000 5 C px
217 15.914607 8 C s 188 -13.296074 7 C s
159 -12.695453 6 C s 14 11.034932 1 O s
161 10.432258 6 C py 275 -10.126601 10 C s
Vector 99 Occ=0.000000D+00 E= 4.107928D-01
MO Center= -9.1D-02, -4.6D-01, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.295258 2 C s 131 23.134393 5 C px
74 14.292264 3 C py 217 14.197117 8 C s
159 -13.776362 6 C s 246 -12.391255 9 C s
14 -10.553073 1 O s 364 9.556503 18 H s
271 -8.814724 10 C s 275 -8.769010 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145347D-01
MO Center= -1.4D+00, -1.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.293515 2 C s 130 -33.253477 5 C s
72 -24.159932 3 C s 188 16.980770 7 C s
246 12.775238 9 C s 161 -12.272197 6 C py
74 11.735672 3 C py 73 10.623659 3 C px
189 -8.810728 7 C px 160 -8.157889 6 C px
Vector 101 Occ=0.000000D+00 E= 4.357231D-01
MO Center= 1.4D+00, 5.0D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.482375 7 C s 72 9.962785 3 C s
217 -9.856483 8 C s 130 7.369722 5 C s
275 6.989199 10 C s 276 6.730979 10 C px
242 -5.962256 9 C s 160 5.838266 6 C px
155 4.691860 6 C s 248 4.671700 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370878D-01
MO Center= 1.9D+00, 5.8D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.444235 2 C s 217 -13.931058 8 C s
276 11.149490 10 C px 74 9.099653 3 C py
131 8.111061 5 C px 246 -7.666173 9 C s
73 7.617418 3 C px 72 6.568874 3 C s
218 6.055172 8 C px 160 5.711725 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401035D-01
MO Center= 1.1D+00, 3.6D-01, -7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.077043 5 C pz 75 -1.191283 3 C pz
278 -1.167128 10 C pz 162 -0.896203 6 C pz
42 -0.673514 2 C pz 71 0.569315 3 C pz
217 -0.480369 8 C s 202 0.404496 7 C dyz
229 0.393585 8 C dxz 289 -0.369094 10 C dyz
Vector 104 Occ=0.000000D+00 E= 4.572772D-01
MO Center= 3.1D-01, 1.6D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.765398 8 C s 131 11.143291 5 C px
246 -9.533616 9 C s 101 7.271060 4 O s
275 -6.549821 10 C s 132 6.369451 5 C py
130 6.221868 5 C s 74 -6.084921 3 C py
14 -5.462419 1 O s 155 -5.452673 6 C s
Vector 105 Occ=0.000000D+00 E= 4.672827D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.539573 2 C pz 304 3.879112 12 H s
314 -3.855658 13 H s 303 2.661849 12 H s
313 -2.607648 13 H s 75 -1.769109 3 C pz
278 1.291507 10 C pz 17 -1.156574 1 O pz
249 -0.871690 9 C pz 302 -0.830321 12 H s
Vector 106 Occ=0.000000D+00 E= 4.732172D-01
MO Center= 8.2D-02, 3.6D-02, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.172052 5 C s 43 14.855684 2 C s
246 13.682750 9 C s 72 -11.968441 3 C s
189 -7.751368 7 C px 161 -6.989213 6 C py
219 6.938022 8 C py 184 -5.657754 7 C s
68 5.522780 3 C s 74 5.076433 3 C py
Vector 107 Occ=0.000000D+00 E= 4.847546D-01
MO Center= 6.0D-01, 4.8D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.112984 5 C s 43 -24.689474 2 C s
72 21.110191 3 C s 188 -16.566680 7 C s
246 -10.060898 9 C s 160 9.595026 6 C px
189 9.290224 7 C px 74 -7.997803 3 C py
277 -7.751810 10 C py 161 6.595812 6 C py
Vector 108 Occ=0.000000D+00 E= 4.933428D-01
MO Center= 9.3D-02, 4.4D-02, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.853397 8 C s 43 -16.971262 2 C s
275 -15.858634 10 C s 131 -11.491960 5 C px
74 -11.063825 3 C py 68 -10.704851 3 C s
248 -10.637273 9 C py 276 -10.374345 10 C px
72 -8.161700 3 C s 271 7.717937 10 C s
Vector 109 Occ=0.000000D+00 E= 5.009551D-01
MO Center= -2.5D-01, -8.7D-01, 8.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.346714 10 C pz 274 -0.834062 10 C pz
43 0.798296 2 C s 271 -0.792027 10 C s
75 0.713830 3 C pz 314 -0.704672 13 H s
303 -0.699086 12 H s 188 0.655645 7 C s
46 -0.624031 2 C pz 242 0.611816 9 C s
Vector 110 Occ=0.000000D+00 E= 5.025563D-01
MO Center= 1.2D+00, -2.7D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.210271 10 C s 242 9.502474 9 C s
246 -8.427560 9 C s 188 4.870880 7 C s
218 4.799656 8 C px 132 -4.714063 5 C py
74 4.569867 3 C py 213 -4.337600 8 C s
190 -4.152249 7 C py 101 -3.924819 4 O s
Vector 111 Occ=0.000000D+00 E= 5.146758D-01
MO Center= 8.2D-01, 6.0D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.911155 7 C s 43 17.639648 2 C s
130 -14.304670 5 C s 74 9.566194 3 C py
184 -7.492034 7 C s 132 -7.221033 5 C py
213 7.199601 8 C s 248 -7.169469 9 C py
246 -6.773483 9 C s 219 -6.042478 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156464D-01
MO Center= 2.3D+00, 4.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.618181 7 C s 43 2.455362 2 C s
130 -1.804242 5 C s 46 1.388404 2 C pz
314 -1.349176 13 H s 304 1.183269 12 H s
74 1.177338 3 C py 184 -0.905748 7 C s
213 0.899581 8 C s 39 0.888859 2 C s
Vector 113 Occ=0.000000D+00 E= 5.195180D-01
MO Center= -7.3D-01, -1.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.928283 8 C s 188 -13.008490 7 C s
39 11.721016 2 C s 130 11.121455 5 C s
131 8.921455 5 C px 132 8.623039 5 C py
74 -6.708403 3 C py 73 -6.639674 3 C px
246 6.004357 9 C s 160 -5.520963 6 C px
Vector 114 Occ=0.000000D+00 E= 5.256664D-01
MO Center= 1.1D+00, 5.1D-01, -6.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.455831 5 C pz 191 0.935336 7 C pz
187 -0.874508 7 C pz 303 -0.743325 12 H s
42 -0.689998 2 C pz 313 0.675694 13 H s
245 0.664261 9 C pz 278 -0.627329 10 C pz
75 -0.567810 3 C pz 217 0.560275 8 C s
Vector 115 Occ=0.000000D+00 E= 5.598445D-01
MO Center= -1.9D-01, -6.4D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -3.044620 13 H s 42 2.946583 2 C pz
46 2.950142 2 C pz 75 -2.848710 3 C pz
303 2.724883 12 H s 304 1.198640 12 H s
278 1.150989 10 C pz 314 -1.058825 13 H s
162 0.981935 6 C pz 249 -0.911312 9 C pz
Vector 116 Occ=0.000000D+00 E= 5.612610D-01
MO Center= -3.7D-01, -5.8D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.665075 2 C s 188 9.110133 7 C s
130 -7.166629 5 C s 217 6.403152 8 C s
72 -6.322719 3 C s 39 6.115145 2 C s
160 -5.939281 6 C px 68 5.465680 3 C s
155 -4.886374 6 C s 184 4.596827 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713342D-01
MO Center= 2.7D-01, 9.3D-02, 1.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.596806 5 C pz 46 1.997285 2 C pz
304 2.007064 12 H s 314 -1.982442 13 H s
75 -1.827667 3 C pz 42 -1.565177 2 C pz
278 -1.378153 10 C pz 249 1.327173 9 C pz
158 -0.991878 6 C pz 245 -0.907760 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.847924D-01
MO Center= -7.2D-01, -1.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.793201 9 C s 72 21.002282 3 C s
217 -20.006160 8 C s 43 -17.745191 2 C s
130 17.166300 5 C s 159 14.123589 6 C s
189 14.062577 7 C px 161 11.976309 6 C py
219 -10.331397 8 C py 190 -8.954739 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918746D-01
MO Center= 1.1D+00, 3.7D-01, -6.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.264645 2 C pz 133 1.771202 5 C pz
220 1.665193 8 C pz 216 -1.532644 8 C pz
313 -1.208200 13 H s 303 1.155067 12 H s
71 -1.091124 3 C pz 191 -1.080778 7 C pz
249 -1.045375 9 C pz 187 1.003782 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068646D-01
MO Center= 1.4D+00, 1.5D-01, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.996187 8 C s 43 -18.097570 2 C s
213 -14.165682 8 C s 242 12.182354 9 C s
276 -11.302163 10 C px 275 -10.786215 10 C s
184 9.114875 7 C s 248 -8.784465 9 C py
271 -8.183006 10 C s 72 -7.908865 3 C s
Vector 121 Occ=0.000000D+00 E= 6.090801D-01
MO Center= 7.5D-01, 9.8D-03, -4.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.849504 2 C pz 162 1.528010 6 C pz
217 1.380808 8 C s 303 1.243924 12 H s
191 -1.207639 7 C pz 313 -1.166642 13 H s
158 -1.159591 6 C pz 274 1.130998 10 C pz
278 -1.051153 10 C pz 314 0.956116 13 H s
Vector 122 Occ=0.000000D+00 E= 6.165545D-01
MO Center= -1.3D+00, -1.1D+00, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.131305 9 C s 72 -19.447704 3 C s
130 -19.075585 5 C s 131 -17.304374 5 C px
43 -13.397911 2 C s 73 -13.065499 3 C px
159 12.035266 6 C s 161 -11.066179 6 C py
74 -10.612520 3 C py 276 -10.205913 10 C px
Vector 123 Occ=0.000000D+00 E= 6.205627D-01
MO Center= 1.1D+00, 2.2D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.611139 8 C s 131 15.895119 5 C px
130 15.794139 5 C s 159 -15.859249 6 C s
275 -14.312977 10 C s 68 12.193612 3 C s
188 -12.143753 7 C s 248 -11.254231 9 C py
242 9.853457 9 C s 276 -8.174543 10 C px
Vector 124 Occ=0.000000D+00 E= 6.278439D-01
MO Center= 5.4D-01, -4.2D-01, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.022357 2 C s 39 13.804917 2 C s
74 12.188580 3 C py 73 11.824959 3 C px
217 -11.362218 8 C s 184 -9.466338 7 C s
130 -8.991631 5 C s 277 -8.513938 10 C py
247 7.728643 9 C px 242 7.318784 9 C s
Vector 125 Occ=0.000000D+00 E= 6.286928D-01
MO Center= 8.2D-02, -2.6D-01, 5.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.444407 2 C s 42 1.896063 2 C pz
39 1.754309 2 C s 74 1.684527 3 C py
73 1.668233 3 C px 159 -1.540706 6 C s
313 -1.281370 13 H s 71 -1.224153 3 C pz
277 -1.230020 10 C py 191 1.131607 7 C pz
Vector 126 Occ=0.000000D+00 E= 6.326731D-01
MO Center= 1.3D+00, 2.9D-01, -9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.640179 2 C s 159 -24.345540 6 C s
217 24.327974 8 C s 131 16.059779 5 C px
188 -15.864236 7 C s 213 -15.373465 8 C s
275 -11.858428 10 C s 39 11.419901 2 C s
74 11.466116 3 C py 246 -11.212137 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396551D-01
MO Center= 1.0D+00, 3.9D-01, -4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.417216 5 C pz 278 -2.969769 10 C pz
162 -2.838992 6 C pz 249 2.569725 9 C pz
220 -2.442315 8 C pz 191 2.397561 7 C pz
129 -1.611868 5 C pz 158 1.511474 6 C pz
216 1.370910 8 C pz 245 -1.249748 9 C pz
Vector 128 Occ=0.000000D+00 E= 6.423693D-01
MO Center= 1.3D+00, 2.8D-01, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.831877 7 C s 219 -16.344264 8 C py
247 -14.657791 9 C px 130 -13.318734 5 C s
246 -11.288904 9 C s 72 -10.853867 3 C s
159 10.506026 6 C s 155 9.086442 6 C s
275 -8.992768 10 C s 277 8.269697 10 C py
Vector 129 Occ=0.000000D+00 E= 6.598736D-01
MO Center= 1.4D-01, -2.4D-01, 2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.624872 2 C s 131 18.489797 5 C px
159 -11.145616 6 C s 74 9.237535 3 C py
68 -9.045001 3 C s 73 8.436599 3 C px
246 -7.520289 9 C s 213 7.415200 8 C s
184 6.816512 7 C s 39 6.761338 2 C s
Vector 130 Occ=0.000000D+00 E= 6.637161D-01
MO Center= 1.2D+00, 3.4D-01, -7.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.163858 5 C pz 43 1.119251 2 C s
46 -1.026277 2 C pz 133 0.888091 5 C pz
71 0.880154 3 C pz 304 -0.701814 12 H s
42 -0.638696 2 C pz 303 -0.639206 12 H s
314 0.627852 13 H s 245 0.574797 9 C pz
Vector 131 Occ=0.000000D+00 E= 6.714037D-01
MO Center= 9.3D-01, 3.4D-01, -9.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.005542 8 C s 130 11.867320 5 C s
188 -6.712034 7 C s 275 -6.043361 10 C s
218 -5.731912 8 C px 131 5.380894 5 C px
159 -5.389306 6 C s 246 -4.779573 9 C s
43 -4.723640 2 C s 72 3.925647 3 C s
Vector 132 Occ=0.000000D+00 E= 6.715814D-01
MO Center= 1.5D+00, 1.1D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.408066 8 C s 130 47.549901 5 C s
188 -27.010471 7 C s 275 -23.159880 10 C s
218 -22.937118 8 C px 43 -21.936109 2 C s
131 20.114959 5 C px 159 -20.077453 6 C s
246 -17.974634 9 C s 72 15.904639 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754430D-01
MO Center= 9.7D-01, 1.4D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.656702 8 C s 246 -13.177616 9 C s
248 -11.782602 9 C py 242 11.394878 9 C s
275 -10.963784 10 C s 184 -9.501806 7 C s
131 8.634699 5 C px 219 -6.854564 8 C py
130 6.691352 5 C s 276 -6.474882 10 C px
Vector 134 Occ=0.000000D+00 E= 6.775684D-01
MO Center= 8.1D-01, 9.0D-01, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.907517 9 C s 43 -22.613172 2 C s
188 -22.583067 7 C s 190 19.495982 7 C py
161 -17.475462 6 C py 248 14.526034 9 C py
132 13.400004 5 C py 74 -13.104792 3 C py
277 -13.087758 10 C py 131 -9.754850 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915317D-01
MO Center= 5.9D-01, 1.7D-01, -1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.292891 3 C pz 42 -0.862073 2 C pz
129 -0.681134 5 C pz 55 -0.550883 2 C dxz
231 -0.531952 8 C dyz 302 -0.487882 12 H s
312 0.485346 13 H s 200 -0.461542 7 C dxz
274 0.397402 10 C pz 86 0.378597 3 C dyz
Vector 136 Occ=0.000000D+00 E= 7.073334D-01
MO Center= 2.6D-01, 1.8D-01, 1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.297291 2 C s 74 11.989613 3 C py
271 -8.611720 10 C s 131 8.368551 5 C px
155 8.046520 6 C s 159 -7.993502 6 C s
73 7.371469 3 C px 130 -5.888351 5 C s
126 -5.620411 5 C s 132 -5.584892 5 C py
Vector 137 Occ=0.000000D+00 E= 7.147235D-01
MO Center= 6.0D-01, 1.0D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.762844 9 C s 131 -11.793925 5 C px
126 9.527972 5 C s 39 -9.294500 2 C s
242 -8.228756 9 C s 72 -7.322220 3 C s
43 -7.046830 2 C s 248 6.431041 9 C py
130 -6.192637 5 C s 155 5.963076 6 C s
Vector 138 Occ=0.000000D+00 E= 7.313568D-01
MO Center= -2.9D-01, -2.1D-01, 7.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.365866 3 C s 126 -14.541547 5 C s
39 -10.392780 2 C s 271 10.248261 10 C s
188 -7.989818 7 C s 217 7.431186 8 C s
14 7.322868 1 O s 184 6.495442 7 C s
130 6.421596 5 C s 213 -5.380176 8 C s
Vector 139 Occ=0.000000D+00 E= 7.421457D-01
MO Center= 5.9D-01, 1.6D-01, -1.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.760445 2 C pz 129 1.663920 5 C pz
42 1.575833 2 C pz 133 -1.450301 5 C pz
71 -1.338936 3 C pz 314 -1.244536 13 H s
304 1.228104 12 H s 313 -1.137693 13 H s
278 1.126415 10 C pz 303 1.119731 12 H s
Vector 140 Occ=0.000000D+00 E= 7.666011D-01
MO Center= 7.4D-02, 6.0D-02, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.250996 2 C pz 71 -1.128623 3 C pz
274 -0.735816 10 C pz 187 -0.637426 7 C pz
158 0.533507 6 C pz 313 -0.515548 13 H s
303 0.491858 12 H s 245 0.451859 9 C pz
340 0.449823 15 H pz 55 0.447328 2 C dxz
Vector 141 Occ=0.000000D+00 E= 7.709568D-01
MO Center= 1.6D+00, 5.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.228598 6 C s 184 -14.016271 7 C s
271 13.832707 10 C s 126 -12.788613 5 C s
213 11.583585 8 C s 242 -11.290717 9 C s
218 -5.328744 8 C px 127 -5.134036 5 C px
214 -4.963994 8 C px 275 -4.944405 10 C s
Vector 142 Occ=0.000000D+00 E= 7.789166D-01
MO Center= 1.4D+00, 2.2D-01, -9.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.896561 9 C s 188 -12.949805 7 C s
39 9.489881 2 C s 215 -8.259927 8 C py
217 7.949878 8 C s 242 -7.722779 9 C s
219 7.620161 8 C py 185 7.577212 7 C px
190 7.157943 7 C py 43 -6.644534 2 C s
Vector 143 Occ=0.000000D+00 E= 7.911450D-01
MO Center= 8.5D-01, 2.0D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.028744 8 C s 72 14.365566 3 C s
130 11.204222 5 C s 39 -11.120373 2 C s
188 -10.057296 7 C s 276 8.978595 10 C px
161 7.626432 6 C py 246 -7.288118 9 C s
275 6.820262 10 C s 160 6.657337 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004325D-01
MO Center= -5.2D-01, -2.1D-01, 9.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.939812 3 C pz 129 -0.919804 5 C pz
133 0.776421 5 C pz 245 -0.673361 9 C pz
274 0.663899 10 C pz 300 -0.619876 11 H pz
42 -0.615803 2 C pz 84 -0.574206 3 C dxz
289 0.548855 10 C dyz 142 0.539312 5 C dxz
Vector 145 Occ=0.000000D+00 E= 8.109124D-01
MO Center= -3.2D-01, 2.7D-02, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.466261 2 C s 39 9.890022 2 C s
217 7.479091 8 C s 74 -6.793747 3 C py
271 6.444921 10 C s 70 5.655369 3 C py
188 5.675911 7 C s 73 -5.578999 3 C px
185 -4.740790 7 C px 276 -4.664211 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513418D-01
MO Center= -3.6D-02, -3.3D-01, 5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.789585 5 C py 272 -8.969266 10 C px
43 8.795106 2 C s 39 8.137933 2 C s
130 -8.061886 5 C s 155 -7.367893 6 C s
14 -5.651041 1 O s 242 5.527800 9 C s
156 5.373055 6 C px 188 4.833890 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663834D-01
MO Center= 7.4D-01, -6.3D-02, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.328969 8 C s 126 19.455004 5 C s
39 18.239812 2 C s 68 -15.316097 3 C s
43 -9.963323 2 C s 276 -9.940258 10 C px
73 -9.008733 3 C px 74 -8.120119 3 C py
160 -7.122238 6 C px 248 -7.055958 9 C py
Vector 148 Occ=0.000000D+00 E= 9.243254D-01
MO Center= 9.9D-02, -4.4D-01, 2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.138994 5 C pz 274 0.974058 10 C pz
86 0.959392 3 C dyz 278 -0.942134 10 C pz
245 -0.835877 9 C pz 129 -0.778949 5 C pz
84 0.681099 3 C dxz 360 0.645505 17 H pz
158 -0.544346 6 C pz 289 0.543937 10 C dyz
Vector 149 Occ=0.000000D+00 E= 9.338518D-01
MO Center= 1.4D+00, 5.1D-01, -9.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.356358 10 C s 155 -9.998408 6 C s
128 7.853943 5 C py 273 7.635476 10 C py
186 -7.480008 7 C py 157 7.322503 6 C py
244 -5.684376 9 C py 242 -5.178420 9 C s
246 -5.101831 9 C s 184 4.984848 7 C s
Vector 150 Occ=0.000000D+00 E= 9.418115D-01
MO Center= -3.6D-01, -2.7D-01, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.556986 5 C py 155 -11.797846 6 C s
271 11.552205 10 C s 70 -7.376773 3 C py
217 -6.352546 8 C s 246 -5.764575 9 C s
72 5.612162 3 C s 101 5.563683 4 O s
131 5.002930 5 C px 39 -4.829571 2 C s
Vector 151 Occ=0.000000D+00 E= 9.431634D-01
MO Center= 7.3D-01, -4.6D-02, -4.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.299518 5 C py 155 -2.873834 6 C s
271 2.823678 10 C s 70 -1.736759 3 C py
217 -1.509550 8 C s 101 1.357265 4 O s
46 1.335087 2 C pz 246 -1.303085 9 C s
72 1.290893 3 C s 304 1.283518 12 H s
Vector 152 Occ=0.000000D+00 E= 9.564629D-01
MO Center= 1.7D-02, 3.2D-02, 4.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.761048 5 C s 246 -11.826273 9 C s
131 10.465004 5 C px 72 9.613739 3 C s
68 -8.051079 3 C s 188 -7.347823 7 C s
127 -7.115301 5 C px 242 -6.368494 9 C s
271 5.484906 10 C s 69 -5.207293 3 C px
Vector 153 Occ=0.000000D+00 E= 9.839154D-01
MO Center= 1.1D-02, -1.7D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.809502 10 C s 213 8.007540 8 C s
242 -6.886023 9 C s 188 -6.779864 7 C s
126 6.384688 5 C s 128 6.169414 5 C py
39 -5.494202 2 C s 214 -5.389376 8 C px
277 -4.890991 10 C py 132 4.409222 5 C py
Vector 154 Occ=0.000000D+00 E= 9.968436D-01
MO Center= -3.6D-01, -7.0D-01, 5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.189170 2 C pz 71 -1.243898 3 C pz
129 0.923513 5 C pz 158 -0.910507 6 C pz
187 0.889728 7 C pz 303 0.882564 12 H s
245 0.875448 9 C pz 313 -0.875519 13 H s
216 -0.854731 8 C pz 86 0.789579 3 C dyz
Vector 155 Occ=0.000000D+00 E= 1.003553D+00
MO Center= 1.7D-01, -2.4D-02, 4.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.431829 5 C px 43 6.328857 2 C s
39 6.194562 2 C s 68 -5.929225 3 C s
242 5.828039 9 C s 132 5.770832 5 C py
213 -5.052722 8 C s 155 -4.634308 6 C s
188 -4.238679 7 C s 276 4.138462 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007740D+00
MO Center= 9.3D-01, 2.6D-01, -5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.899296 5 C pz 158 -1.338846 6 C pz
216 1.268299 8 C pz 287 1.027518 10 C dxz
245 -0.973225 9 C pz 200 -0.935057 7 C dxz
173 0.866706 6 C dyz 55 -0.626156 2 C dxz
71 -0.628993 3 C pz 260 -0.624397 9 C dyz
Vector 157 Occ=0.000000D+00 E= 1.038640D+00
MO Center= 1.1D+00, 1.0D+00, -1.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.619718 2 C s 43 3.438809 2 C s
128 -3.288711 5 C py 70 2.868450 3 C py
127 2.680610 5 C px 155 2.622218 6 C s
271 -2.597021 10 C s 72 2.255826 3 C s
246 -2.260118 9 C s 187 -2.175624 7 C pz
Vector 158 Occ=0.000000D+00 E= 1.038716D+00
MO Center= -1.4D+00, -3.5D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.988049 2 C s 43 10.375635 2 C s
128 -9.997340 5 C py 70 8.706061 3 C py
127 8.225905 5 C px 155 7.894920 6 C s
271 -7.920247 10 C s 72 7.213396 3 C s
246 -7.234146 9 C s 73 6.471993 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056777D+00
MO Center= 9.0D-01, -4.0D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.816833 10 C pz 245 1.765536 9 C pz
129 1.418230 5 C pz 216 -1.165863 8 C pz
231 0.927531 8 C dyz 370 0.873746 18 H pz
171 0.772582 6 C dxz 158 -0.746445 6 C pz
142 0.677227 5 C dxz 249 -0.651842 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.074905D+00
MO Center= -4.0D-01, -5.8D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.535463 5 C s 155 -3.403137 6 C s
43 3.323487 2 C s 68 -3.259754 3 C s
39 2.645792 2 C s 213 -2.624662 8 C s
130 -1.874791 5 C s 271 -1.813737 10 C s
42 -1.803230 2 C pz 72 -1.755375 3 C s
Vector 161 Occ=0.000000D+00 E= 1.075106D+00
MO Center= 3.7D-01, 1.3D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.201006 5 C s 155 -9.914169 6 C s
43 9.751068 2 C s 68 -8.788858 3 C s
213 -7.479054 8 C s 39 7.250112 2 C s
130 -5.941679 5 C s 72 -5.527372 3 C s
271 -4.997318 10 C s 159 -4.305133 6 C s
Vector 162 Occ=0.000000D+00 E= 1.078903D+00
MO Center= -8.4D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.966643 5 C s 72 19.798027 3 C s
242 -14.978388 9 C s 246 -14.377350 9 C s
188 -13.212116 7 C s 184 -11.580294 7 C s
213 10.242248 8 C s 155 9.106691 6 C s
271 8.755607 10 C s 161 8.706119 6 C py
Vector 163 Occ=0.000000D+00 E= 1.099931D+00
MO Center= 1.0D+00, -8.4D-02, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.566721 10 C s 155 9.773550 6 C s
128 -8.122809 5 C py 72 6.808968 3 C s
242 6.600286 9 C s 217 -5.314688 8 C s
130 5.001826 5 C s 184 -4.642601 7 C s
157 -4.277863 6 C py 70 4.244987 3 C py
Vector 164 Occ=0.000000D+00 E= 1.105065D+00
MO Center= -7.0D-01, -2.4D-01, 9.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.162254 2 C s 127 11.630417 5 C px
68 10.815587 3 C s 126 -10.045275 5 C s
39 8.990219 2 C s 131 9.009188 5 C px
69 8.383255 3 C px 14 -6.610187 1 O s
271 -5.986740 10 C s 74 4.658489 3 C py
Vector 165 Occ=0.000000D+00 E= 1.106983D+00
MO Center= 4.7D-01, 1.5D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.037914 2 C s 127 1.745100 5 C px
39 1.437795 2 C s 271 -1.430218 10 C s
131 1.414866 5 C px 68 1.379811 3 C s
260 -1.179470 9 C dyz 126 -1.145731 5 C s
75 -1.136017 3 C pz 69 1.067951 3 C px
Vector 166 Occ=0.000000D+00 E= 1.121420D+00
MO Center= -6.8D-01, 4.7D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.713619 10 C s 127 -19.581715 5 C px
155 19.132240 6 C s 68 -16.620371 3 C s
213 16.280228 8 C s 242 -16.244201 9 C s
43 -15.244305 2 C s 184 -13.446067 7 C s
74 -11.838628 3 C py 246 11.827891 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126449D+00
MO Center= -9.7D-01, 3.7D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.091825 3 C pz 100 1.701310 4 O pz
46 -1.583640 2 C pz 104 -1.523287 4 O pz
55 -1.255557 2 C dxz 84 1.149468 3 C dxz
133 -1.107135 5 C pz 314 0.841595 13 H s
304 -0.825252 12 H s 229 0.751365 8 C dxz
Vector 168 Occ=0.000000D+00 E= 1.135655D+00
MO Center= 3.1D-01, 3.6D-02, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.543469 9 C s 126 23.596028 5 C s
155 -23.382715 6 C s 184 23.102881 7 C s
213 -21.090744 8 C s 271 -14.436331 10 C s
217 -10.698325 8 C s 186 -10.499216 7 C py
214 10.318243 8 C px 243 -8.059065 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151539D+00
MO Center= -1.2D+00, -3.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.778764 5 C pz 304 -1.486291 12 H s
46 -1.402297 2 C pz 129 -1.342857 5 C pz
314 1.325206 13 H s 13 -1.206457 1 O pz
43 1.107474 2 C s 100 -1.070772 4 O pz
162 -0.967749 6 C pz 274 0.965997 10 C pz
Vector 170 Occ=0.000000D+00 E= 1.153781D+00
MO Center= -1.2D+00, -6.4D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.880903 2 C s 184 -19.621642 7 C s
213 18.492070 8 C s 155 18.193704 6 C s
242 -16.533600 9 C s 271 15.784310 10 C s
130 -14.420376 5 C s 126 -11.928297 5 C s
127 -8.622914 5 C px 186 8.555559 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162673D+00
MO Center= -1.8D-01, 7.0D-02, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.220370 10 C s 126 -14.989408 5 C s
184 -13.436594 7 C s 68 11.733548 3 C s
155 10.785634 6 C s 242 -10.376368 9 C s
213 9.148746 8 C s 273 8.259324 10 C py
217 -8.108560 8 C s 188 7.245796 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175113D+00
MO Center= 1.0D+00, -3.6D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.764291 8 C s 43 -10.821937 2 C s
276 -8.223839 10 C px 74 -7.852835 3 C py
73 -7.077923 3 C px 275 -7.031130 10 C s
155 -6.976638 6 C s 72 -6.597014 3 C s
242 5.936159 9 C s 184 -5.410004 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179492D+00
MO Center= -8.2D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.060507 5 C s 271 -18.615499 10 C s
184 16.378483 7 C s 155 -14.331775 6 C s
213 -14.367658 8 C s 39 -12.729292 2 C s
127 10.407015 5 C px 242 10.047033 9 C s
273 -9.020010 10 C py 186 -6.427281 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203457D+00
MO Center= 3.2D-01, 4.6D-01, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.977983 7 C s 271 -17.051564 10 C s
127 13.034057 5 C px 130 12.796755 5 C s
68 12.702419 3 C s 242 12.708279 9 C s
155 -11.547416 6 C s 188 -10.833931 7 C s
156 -9.597134 6 C px 72 8.530840 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219932D+00
MO Center= -1.5D+00, -9.5D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.008058 2 C pz 57 2.375421 2 C dyz
314 -2.050523 13 H s 304 2.021163 12 H s
13 1.559828 1 O pz 302 -1.269552 12 H s
312 1.257304 13 H s 75 -1.158462 3 C pz
17 -1.101118 1 O pz 303 1.074180 12 H s
Vector 176 Occ=0.000000D+00 E= 1.222027D+00
MO Center= -6.3D-02, 4.1D-01, 5.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.877924 9 C s 155 10.554396 6 C s
217 -9.038346 8 C s 130 -8.859675 5 C s
126 8.121419 5 C s 68 -7.938993 3 C s
184 7.911724 7 C s 128 -7.324904 5 C py
213 -7.116694 8 C s 219 6.969585 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225133D+00
MO Center= 4.2D-01, -7.6D-02, -7.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.869995 8 C s 126 -18.033487 5 C s
242 -10.752446 9 C s 43 10.668356 2 C s
244 -7.721603 9 C py 184 -6.925404 7 C s
214 -6.609520 8 C px 155 6.154700 6 C s
186 5.403620 7 C py 271 5.408293 10 C s
Vector 178 Occ=0.000000D+00 E= 1.246539D+00
MO Center= -3.6D-01, -5.5D-01, 7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.537526 2 C dxz 42 1.509039 2 C pz
57 1.442360 2 C dyz 200 -1.397212 7 C dxz
287 -1.175066 10 C dxz 86 0.989974 3 C dyz
46 -0.872936 2 C pz 231 0.849972 8 C dyz
84 0.638304 3 C dxz 144 0.578064 5 C dyz
Vector 179 Occ=0.000000D+00 E= 1.254928D+00
MO Center= 7.5D-02, -1.5D-02, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.775212 2 C s 246 8.378107 9 C s
68 7.884355 3 C s 159 -6.702950 6 C s
72 -6.657639 3 C s 189 -6.659966 7 C px
217 6.382084 8 C s 219 6.090433 8 C py
242 -5.988379 9 C s 74 5.790105 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258262D+00
MO Center= -2.7D-01, -7.8D-02, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.003495 8 C s 43 8.274831 2 C s
184 -8.304026 7 C s 39 7.970023 2 C s
68 7.811649 3 C s 275 -6.658373 10 C s
131 6.394151 5 C px 159 -5.676301 6 C s
242 -5.625287 9 C s 156 4.811909 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286824D+00
MO Center= 7.4D-01, 2.2D-01, -2.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.952431 5 C s 43 10.809340 2 C s
217 -9.634731 8 C s 271 -8.589297 10 C s
68 -7.833913 3 C s 74 7.038497 3 C py
246 -6.945997 9 C s 242 6.757165 9 C s
73 6.133179 3 C px 188 5.932417 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290097D+00
MO Center= 6.7D-01, 6.6D-02, -2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.605128 2 C pz 42 1.470847 2 C pz
144 1.461518 5 C dyz 231 1.413318 8 C dyz
171 1.341432 6 C dxz 260 1.268500 9 C dyz
314 1.264473 13 H s 304 -1.200964 12 H s
258 1.193153 9 C dxz 302 1.105308 12 H s
Vector 183 Occ=0.000000D+00 E= 1.300242D+00
MO Center= 3.4D-01, 3.6D-01, 1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.680105 5 C s 271 -17.538328 10 C s
68 14.016543 3 C s 217 -12.513839 8 C s
155 -9.665544 6 C s 159 9.296808 6 C s
242 6.892230 9 C s 275 6.914491 10 C s
127 6.410165 5 C px 273 -6.386150 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316370D+00
MO Center= 1.1D+00, 5.7D-02, -6.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.659312 2 C s 43 6.467157 2 C s
97 -6.485425 4 O s 70 4.943147 3 C py
242 -4.339663 9 C s 128 -3.979288 5 C py
217 3.882168 8 C s 69 -3.548123 3 C px
68 -3.451482 3 C s 159 -3.208156 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333857D+00
MO Center= 1.6D-01, 2.1D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.313257 2 C pz 55 1.572891 2 C dxz
231 -1.474653 8 C dyz 86 1.344110 3 C dyz
173 1.319089 6 C dyz 71 -1.231360 3 C pz
200 1.217188 7 C dxz 287 1.213521 10 C dxz
312 -1.112088 13 H s 129 1.058309 5 C pz
Vector 186 Occ=0.000000D+00 E= 1.336245D+00
MO Center= 1.7D+00, 1.4D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.605942 5 C s 242 11.209394 9 C s
246 -8.987813 9 C s 271 -8.782837 10 C s
72 8.522294 3 C s 131 8.530234 5 C px
189 4.355271 7 C px 277 -4.200455 10 C py
188 -4.142307 7 C s 155 -3.601016 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339454D+00
MO Center= 8.7D-01, 4.3D-01, -4.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.204139 9 C s 242 -10.144065 9 C s
215 -9.241309 8 C py 188 -9.165010 7 C s
271 -8.683022 10 C s 43 -7.624539 2 C s
217 6.893169 8 C s 244 -6.695072 9 C py
68 6.552272 3 C s 73 -6.066110 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347482D+00
MO Center= 8.1D-01, 1.2D-01, -3.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.107738 2 C s 155 -11.487383 6 C s
242 -11.203525 9 C s 217 -10.550221 8 C s
271 9.419705 10 C s 213 9.129773 8 C s
131 8.718058 5 C px 72 8.137682 3 C s
276 7.998557 10 C px 246 -6.862890 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362551D+00
MO Center= 9.2D-01, 4.1D-01, -5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.117044 6 C s 184 -12.966835 7 C s
43 11.087525 2 C s 242 10.642013 9 C s
185 10.118586 7 C px 272 -8.893731 10 C px
156 8.448902 6 C px 243 -8.217963 9 C px
215 -7.479413 8 C py 126 -7.242866 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373805D+00
MO Center= 1.2D+00, 3.6D-01, -7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.103454 10 C dyz 202 1.918460 7 C dyz
42 1.392509 2 C pz 171 1.321362 6 C dxz
200 1.278031 7 C dxz 258 -1.152548 9 C dxz
142 0.967654 5 C dxz 302 0.946917 12 H s
312 -0.929546 13 H s 229 -0.819036 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383168D+00
MO Center= 9.8D-01, 2.1D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 2.070846 8 C dxz 142 -1.707057 5 C dxz
258 -1.522553 9 C dxz 84 -1.125217 3 C dxz
260 1.093010 9 C dyz 173 -1.047687 6 C dyz
55 1.016471 2 C dxz 71 -0.943397 3 C pz
144 -0.946446 5 C dyz 42 0.932161 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.384048D+00
MO Center= 9.9D-01, 2.3D-01, -5.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.916044 7 C s 242 8.800423 9 C s
217 8.586790 8 C s 126 -7.296939 5 C s
213 -6.841446 8 C s 214 5.068977 8 C px
246 -4.560097 9 C s 275 -4.454479 10 C s
271 -4.388538 10 C s 130 3.979096 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400049D+00
MO Center= 4.1D-01, 4.3D-01, 4.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.865013 5 C s 155 -8.890659 6 C s
213 -8.737707 8 C s 188 -7.411654 7 C s
68 -7.365158 3 C s 271 6.965574 10 C s
157 6.202193 6 C py 186 -4.689605 7 C py
247 4.156947 9 C px 70 3.744326 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408232D+00
MO Center= 3.7D-01, 1.1D-01, 7.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.113127 7 C s 155 -8.200143 6 C s
246 8.195352 9 C s 97 -7.066811 4 O s
69 -6.811765 3 C px 68 6.727774 3 C s
242 6.441073 9 C s 213 -6.371726 8 C s
219 5.664864 8 C py 189 -5.073449 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417393D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.986100 8 C s 184 -16.576553 7 C s
271 15.444749 10 C s 242 -14.955772 9 C s
246 7.426077 9 C s 128 6.336444 5 C py
161 -6.314272 6 C py 72 -6.023029 3 C s
214 -5.942308 8 C px 244 -5.886449 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428555D+00
MO Center= -2.3D-01, -2.4D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.685906 6 C s 43 13.012529 2 C s
242 -9.162854 9 C s 130 -8.859737 5 C s
213 8.867548 8 C s 70 7.521072 3 C py
97 -6.684672 4 O s 184 -6.643273 7 C s
74 6.378873 3 C py 73 6.180111 3 C px
Vector 197 Occ=0.000000D+00 E= 1.435796D+00
MO Center= -1.4D+00, -1.7D+00, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.279552 2 C pz 302 3.382200 12 H s
312 -3.368400 13 H s 313 -2.948679 13 H s
303 2.914468 12 H s 57 -2.604395 2 C dyz
55 2.324055 2 C dxz 38 2.015194 2 C pz
310 1.794145 12 H pz 320 1.608709 13 H pz
Vector 198 Occ=0.000000D+00 E= 1.438703D+00
MO Center= 1.2D-02, 9.4D-02, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.256409 5 C py 157 12.932355 6 C py
155 -12.853835 6 C s 272 -11.883242 10 C px
184 9.195068 7 C s 185 8.605658 7 C px
215 -8.531591 8 C py 243 -7.506692 9 C px
126 7.017930 5 C s 156 6.811219 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487165D+00
MO Center= 6.5D-01, -1.5D-01, -2.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.449762 5 C s 271 -17.107788 10 C s
155 -14.136535 6 C s 68 -11.625141 3 C s
184 10.452893 7 C s 242 10.476744 9 C s
217 -8.346897 8 C s 273 -6.988404 10 C py
130 -5.977126 5 C s 275 5.787758 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494198D+00
MO Center= -2.2D-01, -2.5D-01, 6.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.699969 10 C s 130 13.174134 5 C s
126 -12.690382 5 C s 188 -11.910857 7 C s
242 -10.979470 9 C s 155 10.833004 6 C s
213 10.562747 8 C s 217 10.313892 8 C s
68 8.509220 3 C s 131 8.056331 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511229D+00
MO Center= -1.2D+00, -1.2D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.077176 5 C s 39 15.021575 2 C s
43 14.748871 2 C s 271 -11.472680 10 C s
155 -10.325059 6 C s 184 9.772223 7 C s
217 9.144555 8 C s 242 8.208449 9 C s
68 -7.842016 3 C s 213 -6.172604 8 C s
Vector 202 Occ=0.000000D+00 E= 1.531810D+00
MO Center= 6.1D-02, 4.4D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.329304 7 C s 155 11.926155 6 C s
184 -11.860987 7 C s 213 8.520621 8 C s
246 -8.518782 9 C s 190 -6.807541 7 C py
248 -6.494629 9 C py 277 6.030737 10 C py
132 -5.608214 5 C py 159 5.539191 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537179D+00
MO Center= 1.9D+00, 3.8D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.511445 8 C s 130 25.535754 5 C s
275 -16.327661 10 C s 159 -14.938732 6 C s
188 -13.070469 7 C s 131 12.848190 5 C px
246 -12.630017 9 C s 218 -12.265641 8 C px
213 -10.944876 8 C s 248 -9.604310 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544638D+00
MO Center= -5.2D-02, -7.0D-01, 4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.223794 9 C s 271 -13.646742 10 C s
213 -12.173838 8 C s 155 -12.106494 6 C s
126 10.491454 5 C s 184 8.793998 7 C s
128 7.525198 5 C py 39 6.692944 2 C s
97 5.778629 4 O s 70 -5.332607 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567527D+00
MO Center= 1.2D+00, 5.5D-01, -8.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.228978 7 C dyz 229 -2.177355 8 C dxz
289 2.139814 10 C dyz 260 -2.019453 9 C dyz
142 -1.959525 5 C dxz 171 1.808354 6 C dxz
133 1.600185 5 C pz 278 -1.462845 10 C pz
162 -1.445590 6 C pz 191 1.398989 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.574737D+00
MO Center= 6.7D-01, 3.9D-01, -1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.638340 6 C s 43 15.263354 2 C s
246 -12.888788 9 C s 184 -11.406435 7 C s
188 10.405200 7 C s 190 -10.038624 7 C py
74 9.678177 3 C py 271 -9.249203 10 C s
217 -8.541160 8 C s 161 8.222995 6 C py
Vector 207 Occ=0.000000D+00 E= 1.602123D+00
MO Center= -8.6D-01, -6.9D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.866390 2 C s 271 12.444613 10 C s
128 10.684430 5 C py 126 -10.448909 5 C s
131 9.343767 5 C px 73 7.259827 3 C px
159 -6.772791 6 C s 272 -6.070823 10 C px
74 5.813371 3 C py 246 -5.241906 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604308D+00
MO Center= 1.1D+00, 4.1D-01, -4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.183571 2 C s 144 3.053725 5 C dyz
287 -2.785318 10 C dxz 231 -2.397769 8 C dyz
173 2.303358 6 C dyz 200 2.269675 7 C dxz
258 -2.084595 9 C dxz 271 2.083258 10 C s
128 1.859900 5 C py 126 -1.780505 5 C s
Vector 209 Occ=0.000000D+00 E= 1.643402D+00
MO Center= -1.6D+00, -8.5D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.677953 2 C s 68 -12.875990 3 C s
126 12.802098 5 C s 217 10.897876 8 C s
35 -8.134944 2 C s 130 7.430861 5 C s
43 -6.333641 2 C s 155 -6.235841 6 C s
97 -6.056609 4 O s 58 -5.931682 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694466D+00
MO Center= 3.1D-01, 5.6D-02, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.417572 2 C s 126 -6.339466 5 C s
188 -5.272099 7 C s 130 4.697176 5 C s
218 -4.487193 8 C px 277 -4.387599 10 C py
155 4.251566 6 C s 69 3.997027 3 C px
72 3.670636 3 C s 159 -3.617105 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702684D+00
MO Center= 7.6D-02, 1.3D-01, 3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.620563 5 C s 43 -12.380448 2 C s
130 8.009791 5 C s 68 -7.952997 3 C s
69 -7.334167 3 C px 271 -7.105807 10 C s
155 -7.019059 6 C s 184 6.828075 7 C s
242 6.003494 9 C s 213 -5.881214 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742403D+00
MO Center= 1.3D+00, 4.1D-01, -8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.873979 7 C s 246 3.714137 9 C s
39 3.588386 2 C s 219 3.560276 8 C py
247 3.100642 9 C px 43 2.938714 2 C s
242 2.839711 9 C s 352 -2.848286 17 H s
189 -2.820698 7 C px 362 -2.830261 18 H s
Vector 213 Occ=0.000000D+00 E= 1.783631D+00
MO Center= 1.4D-01, -4.9D-01, 3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.328665 2 C s 271 -10.602807 10 C s
127 6.305475 5 C px 126 6.070967 5 C s
242 5.748663 9 C s 128 -5.209536 5 C py
70 4.908454 3 C py 273 -4.784753 10 C py
68 -3.560330 3 C s 35 -3.284162 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800654D+00
MO Center= -2.0D+00, -1.5D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.733112 5 C dxz 86 1.376460 3 C dyz
84 1.270282 3 C dxz 113 -1.198783 4 O dxz
289 -1.137709 10 C dyz 57 1.037121 2 C dyz
28 0.982778 1 O dyz 171 -0.766584 6 C dxz
115 -0.750528 4 O dyz 260 0.595260 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.877020D+00
MO Center= 1.5D+00, 7.5D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.501081 2 C s 43 4.896189 2 C s
246 -4.577365 9 C s 185 3.867043 7 C px
215 -3.790602 8 C py 128 3.616566 5 C py
199 3.447903 7 C dxy 69 3.360734 3 C px
131 3.253643 5 C px 141 -3.267257 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.895847D+00
MO Center= -2.2D+00, -8.6D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.559847 2 C dyz 84 1.782802 3 C dxz
142 1.541588 5 C dxz 302 -1.487935 12 H s
312 1.490947 13 H s 28 -1.385785 1 O dyz
115 -1.013471 4 O dyz 86 0.969309 3 C dyz
42 -0.948206 2 C pz 304 0.931175 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924487D+00
MO Center= -6.1D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.664443 2 C s 155 -8.207900 6 C s
184 7.064308 7 C s 170 -5.527689 6 C dxy
127 4.873996 5 C px 213 -4.662861 8 C s
156 -3.872638 6 C px 199 -3.868968 7 C dxy
35 -3.812690 2 C s 69 3.821300 3 C px
Vector 218 Occ=0.000000D+00 E= 1.964018D+00
MO Center= -2.2D+00, -7.3D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.728251 2 C dxz 86 -1.288523 3 C dyz
26 1.157670 1 O dxz 28 1.070905 1 O dyz
144 1.060166 5 C dyz 13 0.962006 1 O pz
57 -0.920834 2 C dyz 115 -0.912120 4 O dyz
113 0.904213 4 O dxz 100 0.661774 4 O pz
Vector 219 Occ=0.000000D+00 E= 1.982487D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.528214 8 C s 213 6.445573 8 C s
242 -4.520666 9 C s 257 -4.078873 9 C dxy
228 -3.975249 8 C dxy 244 -3.129608 9 C py
275 -3.119926 10 C s 230 2.849899 8 C dyy
72 -2.812899 3 C s 155 -2.388347 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999409D+00
MO Center= 1.9D+00, 7.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.208263 7 C s 39 -4.489619 2 C s
43 -4.317389 2 C s 198 3.535435 7 C dxx
286 -3.442003 10 C dxy 213 -3.415134 8 C s
155 -3.348279 6 C s 159 3.038197 6 C s
217 -3.022398 8 C s 230 -2.841048 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.038173D+00
MO Center= 9.0D-01, 1.4D-01, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.859858 9 C s 184 7.953273 7 C s
213 -7.415631 8 C s 271 -7.144757 10 C s
155 -6.870388 6 C s 126 5.350596 5 C s
257 5.289146 9 C dxy 286 4.818200 10 C dxy
127 4.288073 5 C px 214 3.951214 8 C px
Vector 222 Occ=0.000000D+00 E= 2.095989D+00
MO Center= 3.3D-01, 1.5D-01, 1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.628621 9 C s 213 -6.965736 8 C s
267 -6.832894 10 C s 184 6.694947 7 C s
39 -6.637499 2 C s 68 6.464602 3 C s
140 6.419559 5 C dxx 151 -6.015551 6 C s
169 -5.993136 6 C dxx 217 -5.711958 8 C s
Vector 223 Occ=0.000000D+00 E= 2.142639D+00
MO Center= -1.2D+00, -3.4D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.451736 5 C dxy 43 -4.761479 2 C s
83 4.169909 3 C dxy 170 3.398799 6 C dxy
69 -3.298251 3 C px 362 3.259311 18 H s
292 -2.831920 11 H s 288 -2.813337 10 C dyy
246 2.509074 9 C s 151 -2.307160 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155107D+00
MO Center= -2.2D+00, -8.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.944407 2 C dxz 84 -1.691492 3 C dxz
26 1.619370 1 O dxz 86 1.597004 3 C dyz
302 1.558709 12 H s 312 -1.565367 13 H s
115 1.087693 4 O dyz 113 -0.991157 4 O dxz
100 -0.961237 4 O pz 144 -0.874416 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211016D+00
MO Center= 2.7D-02, -1.8D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.771168 6 C dxy 155 7.348494 6 C s
126 -6.865060 5 C s 184 -5.947240 7 C s
143 -5.630550 5 C dyy 322 5.543186 14 H s
43 -5.109068 2 C s 285 5.129500 10 C dxx
271 4.984831 10 C s 10 -4.659074 1 O s
Vector 226 Occ=0.000000D+00 E= 2.233624D+00
MO Center= -1.8D+00, -9.5D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.820777 2 C s 130 -7.545209 5 C s
217 -5.654251 8 C s 10 -5.574500 1 O s
74 5.430040 3 C py 288 4.622664 10 C dyy
362 -4.636525 18 H s 271 -4.429177 10 C s
140 -4.081030 5 C dxx 170 -4.090077 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288622D+00
MO Center= 8.0D-01, 5.4D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.686681 7 C dyy 332 -11.298157 15 H s
184 -9.222202 7 C s 227 -8.781448 8 C dxx
180 8.320376 7 C s 342 8.145812 16 H s
322 7.527944 14 H s 170 7.023578 6 C dxy
213 6.690491 8 C s 209 -5.998043 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306324D+00
MO Center= 9.6D-01, -1.8D-01, -5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.393030 9 C dxy 352 13.477483 17 H s
242 12.593707 9 C s 213 -12.478124 8 C s
227 12.143432 8 C dxx 342 -12.110768 16 H s
362 -9.121609 18 H s 288 8.697532 10 C dyy
238 -8.437829 9 C s 271 -8.264692 10 C s
Vector 229 Occ=0.000000D+00 E= 2.368019D+00
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.238674 8 C s 217 -7.250136 8 C s
170 6.756180 6 C dxy 257 -6.507344 9 C dxy
39 -6.469331 2 C s 332 -6.430935 15 H s
126 -6.357240 5 C s 201 6.320415 7 C dyy
184 -6.142904 7 C s 342 6.130704 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432531D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.815931 1 O s 39 -7.257419 2 C s
292 -6.373317 11 H s 271 6.310345 10 C s
257 -5.569908 9 C dxy 352 -4.778578 17 H s
288 -4.614379 10 C dyy 362 4.432870 18 H s
70 -4.390702 3 C py 83 -4.263277 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603137D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.642058 4 O s 70 -6.585599 3 C py
271 5.515520 10 C s 128 5.015928 5 C py
101 4.622640 4 O s 69 4.583793 3 C px
98 4.360225 4 O px 68 -4.067428 3 C s
99 -3.337966 4 O py 64 -3.017923 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611223D+00
MO Center= 4.3D-01, -9.0D-02, -1.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.518025 12 H s 312 -1.525332 13 H s
42 1.067505 2 C pz 133 0.745378 5 C pz
97 0.677231 4 O s 125 0.659550 5 C pz
121 -0.583826 5 C pz 301 -0.584181 12 H s
311 0.574826 13 H s 154 0.557110 6 C pz
Vector 233 Occ=0.000000D+00 E= 2.633517D+00
MO Center= -1.4D+00, 3.6D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.460299 2 C s 74 8.416421 3 C py
141 -6.063676 5 C dxy 97 -5.832045 4 O s
170 -5.849034 6 C dxy 73 5.557435 3 C px
130 -4.994844 5 C s 322 -4.651602 14 H s
82 4.349739 3 C dxx 332 4.369379 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656651D+00
MO Center= 4.4D-01, -3.5D-01, -7.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.829834 13 H s 302 1.786122 12 H s
46 -1.389988 2 C pz 42 1.205719 2 C pz
304 -1.070629 12 H s 314 1.066078 13 H s
311 0.702026 13 H s 301 -0.695576 12 H s
183 -0.645103 7 C pz 38 0.605423 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.771943D+00
MO Center= -1.5D+00, -7.3D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.571717 8 C s 246 -6.318102 9 C s
72 6.191617 3 C s 276 4.830406 10 C px
130 3.881145 5 C s 160 3.591175 6 C px
131 3.481856 5 C px 188 -3.415793 7 C s
73 3.283433 3 C px 161 3.283239 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782447D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181525 7 C pz 241 -1.181871 9 C pz
179 -0.875594 7 C pz 237 0.875754 9 C pz
231 -0.712914 8 C dyz 287 0.413764 10 C dxz
144 -0.370062 5 C dyz 171 -0.362527 6 C dxz
154 0.340379 6 C pz 187 -0.327050 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790384D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375965 8 C pz 208 -1.008671 8 C pz
270 -0.760104 10 C pz 154 -0.711115 6 C pz
46 -0.570230 2 C pz 266 0.559168 10 C pz
200 -0.542021 7 C dxz 304 -0.540516 12 H s
314 0.534449 13 H s 150 0.524165 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817317D+00
MO Center= 1.4D+00, 4.0D-01, -9.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.205658 2 C s 68 5.087368 3 C s
127 4.683524 5 C px 126 -4.484415 5 C s
352 -3.809116 17 H s 332 -3.212941 15 H s
131 3.105054 5 C px 69 3.065045 3 C px
246 -2.535470 9 C s 39 2.164575 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826802D+00
MO Center= -1.8D-01, -4.0D-01, 5.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.104671 3 C pz 57 -0.866993 2 C dyz
84 -0.843512 3 C dxz 270 0.810384 10 C pz
63 -0.728493 3 C pz 125 0.724374 5 C pz
302 -0.694540 12 H s 312 0.658797 13 H s
314 -0.616998 13 H s 266 -0.595418 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855765D+00
MO Center= 4.2D-01, 3.4D-01, 3.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.099545 6 C pz 270 -0.870146 10 C pz
84 -0.843571 3 C dxz 144 -0.825929 5 C dyz
302 -0.800783 12 H s 312 0.804371 13 H s
150 -0.779298 6 C pz 75 -0.681055 3 C pz
133 0.675544 5 C pz 46 0.668129 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895545D+00
MO Center= 1.1D+00, 3.5D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.152691 7 C s 43 3.801389 2 C s
362 -3.617504 18 H s 322 3.100115 14 H s
332 3.002179 15 H s 246 -2.687084 9 C s
352 -2.551579 17 H s 273 -2.246357 10 C py
130 -2.006152 5 C s 219 -1.810693 8 C py
Vector 242 Occ=0.000000D+00 E= 2.901935D+00
MO Center= 2.1D-01, 2.6D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202141 3 C pz 125 -0.978977 5 C pz
63 -0.808625 3 C pz 71 -0.685867 3 C pz
121 0.682361 5 C pz 42 0.610319 2 C pz
302 0.587884 12 H s 312 -0.572722 13 H s
129 0.553648 5 C pz 133 -0.486491 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987397D+00
MO Center= 1.2D+00, 3.7D-01, -7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.524144 2 C s 271 -4.495044 10 C s
342 4.437716 16 H s 213 3.779640 8 C s
126 3.760809 5 C s 214 -3.769522 8 C px
127 3.616762 5 C px 273 -3.476447 10 C py
155 -3.264053 6 C s 217 3.186495 8 C s
Vector 244 Occ=0.000000D+00 E= 3.011150D+00
MO Center= 7.1D-01, 1.3D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.118218 10 C s 43 -4.318341 2 C s
242 -4.312658 9 C s 97 3.299599 4 O s
352 -2.507393 17 H s 68 -2.403654 3 C s
288 -2.354705 10 C dyy 213 2.259743 8 C s
362 2.189912 18 H s 140 2.024286 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054917D+00
MO Center= 1.0D+00, 3.6D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.233118 2 C pz 312 -1.019894 13 H s
302 0.995365 12 H s 71 -0.796183 3 C pz
67 0.700219 3 C pz 254 0.589767 9 C dyz
165 0.581445 6 C dxz 223 -0.576983 8 C dxz
196 -0.560065 7 C dyz 171 -0.546300 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057282D+00
MO Center= 1.1D+00, 2.7D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.759464 10 C dxz 252 -0.679286 9 C dxz
194 0.659173 7 C dxz 225 0.658882 8 C dyz
144 -0.588901 5 C dyz 138 0.562312 5 C dyz
167 -0.536714 6 C dyz 165 -0.481658 6 C dxz
55 0.441572 2 C dxz 200 -0.392842 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063248D+00
MO Center= 1.1D+00, 4.2D-01, -6.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.048132 6 C s 184 -5.620580 7 C s
242 4.940048 9 C s 322 4.465195 14 H s
332 -3.933484 15 H s 186 3.816348 7 C py
352 3.560483 17 H s 157 -3.264402 6 C py
271 -3.115061 10 C s 97 3.085340 4 O s
Vector 248 Occ=0.000000D+00 E= 3.068271D+00
MO Center= 9.2D-02, -9.9D-02, 3.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.802499 6 C s 68 2.635458 3 C s
126 2.434739 5 C s 362 -2.368363 18 H s
127 2.306511 5 C px 288 2.205259 10 C dyy
140 -2.004124 5 C dxx 267 1.982937 10 C s
85 1.840822 3 C dyy 73 -1.749676 3 C px
Vector 249 Occ=0.000000D+00 E= 3.108091D+00
MO Center= -3.5D-01, -4.9D-02, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.645237 2 C s 97 4.324581 4 O s
213 3.616908 8 C s 39 3.406931 2 C s
342 3.123133 16 H s 74 2.951681 3 C py
352 -2.918447 17 H s 101 -2.744488 4 O s
214 -2.685108 8 C px 159 -2.596296 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130840D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926382 5 C pz 212 -0.887683 8 C pz
270 -0.851615 10 C pz 241 0.831222 9 C pz
183 0.819122 7 C pz 202 -0.813903 7 C dyz
154 -0.783244 6 C pz 289 -0.760956 10 C dyz
229 0.694264 8 C dxz 260 0.670479 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169534D+00
MO Center= 7.4D-01, 1.7D-01, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.566189 10 C s 184 -4.018857 7 C s
127 -3.785665 5 C px 43 3.314388 2 C s
242 -3.236143 9 C s 69 -3.192298 3 C px
10 2.630998 1 O s 39 -2.536012 2 C s
130 -2.356251 5 C s 155 2.125116 6 C s
Vector 252 Occ=0.000000D+00 E= 3.185150D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.785860 2 C dyz 302 -1.709115 12 H s
312 1.710004 13 H s 42 -1.227578 2 C pz
51 -1.132931 2 C dyz 55 -0.859128 2 C dxz
46 0.827497 2 C pz 49 0.658669 2 C dxz
303 0.509500 12 H s 313 -0.511121 13 H s
Vector 253 Occ=0.000000D+00 E= 3.206015D+00
MO Center= -3.9D-01, -2.3D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.587875 2 C s 10 6.078305 1 O s
39 -4.230244 2 C s 14 -4.084434 1 O s
217 -3.843008 8 C s 155 -3.071197 6 C s
130 -2.235433 5 C s 213 -2.094907 8 C s
275 2.065683 10 C s 74 2.050694 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230791D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.602479 4 O s 10 -3.188084 1 O s
213 -3.155286 8 C s 101 -2.696646 4 O s
116 -2.523669 4 O dzz 114 -2.392747 4 O dyy
111 -2.352087 4 O dxx 155 -2.352358 6 C s
72 2.311199 3 C s 69 2.075634 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273759D+00
MO Center= 1.5D+00, 4.8D-01, -1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.852388 8 C s 271 1.835118 10 C s
126 -1.393044 5 C s 242 -1.217381 9 C s
184 -1.135916 7 C s 97 -1.078885 4 O s
213 0.980523 8 C s 275 -0.898419 10 C s
288 -0.819946 10 C dyy 196 0.803304 7 C dyz
Vector 256 Occ=0.000000D+00 E= 3.274546D+00
MO Center= 7.2D-01, 2.3D-01, -2.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.816497 8 C s 271 5.390787 10 C s
126 -4.004845 5 C s 242 -3.860701 9 C s
184 -3.739277 7 C s 97 -3.111290 4 O s
213 2.779081 8 C s 275 -2.788990 10 C s
288 -2.399923 10 C dyy 362 2.261010 18 H s
Vector 257 Occ=0.000000D+00 E= 3.289023D+00
MO Center= 1.5D+00, 8.3D-02, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.768431 2 C s 184 -4.972535 7 C s
130 4.171367 5 C s 242 -3.716980 9 C s
217 3.590427 8 C s 126 3.521708 5 C s
10 -2.977062 1 O s 127 2.568584 5 C px
272 2.501116 10 C px 246 -2.432202 9 C s
Vector 258 Occ=0.000000D+00 E= 3.290258D+00
MO Center= 1.6D+00, 4.2D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.459672 2 C s 184 -1.222253 7 C s
130 1.022915 5 C s 126 0.911833 5 C s
242 -0.876067 9 C s 217 0.847553 8 C s
229 -0.835380 8 C dxz 223 0.812761 8 C dxz
10 -0.761353 1 O s 127 0.663473 5 C px
Vector 259 Occ=0.000000D+00 E= 3.314031D+00
MO Center= 6.4D-01, 3.0D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.902700 3 C dyz 138 0.866114 5 C dyz
225 -0.841432 8 C dyz 57 0.659069 2 C dyz
167 -0.640925 6 C dyz 173 0.610021 6 C dyz
289 0.573933 10 C dyz 144 -0.560587 5 C dyz
202 -0.519642 7 C dyz 260 -0.476468 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323596D+00
MO Center= 4.4D-01, 7.8D-02, 9.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.252285 1 O s 242 -5.161352 9 C s
126 3.580539 5 C s 39 -3.408921 2 C s
184 3.067830 7 C s 70 -2.970867 3 C py
246 2.976052 9 C s 14 -2.854849 1 O s
215 -2.297856 8 C py 69 -2.242452 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355159D+00
MO Center= 5.3D-01, 1.4D-01, -8.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.074595 3 C dxz 84 -0.799638 3 C dxz
194 -0.779568 7 C dxz 281 0.716921 10 C dxz
42 -0.643197 2 C pz 136 -0.644825 5 C dxz
252 -0.602846 9 C dxz 283 -0.600713 10 C dyz
287 -0.543413 10 C dxz 142 0.528860 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364362D+00
MO Center= 1.1D+00, 1.9D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.234218 1 O s 43 2.830846 2 C s
155 -2.178471 6 C s 131 2.145896 5 C px
14 -1.539684 1 O s 247 1.463987 9 C px
40 1.377615 2 C px 332 1.206494 15 H s
72 1.174863 3 C s 186 -1.177097 7 C py
Vector 263 Occ=0.000000D+00 E= 3.377596D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.503026 10 C s 155 -6.719263 6 C s
128 5.470270 5 C py 188 3.825737 7 C s
157 3.750679 6 C py 273 3.423154 10 C py
186 -3.074657 7 C py 246 -3.017290 9 C s
190 -2.810504 7 C py 243 2.690536 9 C px
Vector 264 Occ=0.000000D+00 E= 3.399186D+00
MO Center= -4.9D-01, -1.9D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.419497 10 C s 217 -1.193826 8 C s
130 -1.109989 5 C s 57 -0.974867 2 C dyz
80 -0.973498 3 C dyz 167 -0.914363 6 C dyz
55 -0.899063 2 C dxz 131 -0.885541 5 C px
127 -0.824750 5 C px 49 0.778905 2 C dxz
Vector 265 Occ=0.000000D+00 E= 3.399642D+00
MO Center= 1.2D+00, 1.6D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.655395 10 C s 217 -5.196660 8 C s
130 -4.917037 5 C s 131 -4.397339 5 C px
127 -3.668075 5 C px 242 -3.530202 9 C s
39 -2.944556 2 C s 155 2.845415 6 C s
273 2.818321 10 C py 246 2.686721 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403207D+00
MO Center= 1.4D+00, 4.3D-01, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.785156 5 C s 217 3.750307 8 C s
43 -3.379332 2 C s 213 -3.383268 8 C s
127 3.320391 5 C px 273 -3.243581 10 C py
218 -3.078968 8 C px 130 3.045029 5 C s
342 2.676709 16 H s 322 -2.553948 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438094D+00
MO Center= 9.7D-02, 6.8D-02, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.709748 9 C s 213 -4.166512 8 C s
43 3.818315 2 C s 130 -3.509969 5 C s
10 3.362119 1 O s 244 2.686233 9 C py
362 -2.652329 18 H s 161 -2.206733 6 C py
312 -2.154094 13 H s 156 2.142391 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453716D+00
MO Center= -5.6D-02, -2.2D-01, 5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.159589 3 C dyz 78 1.142468 3 C dxz
84 -1.134978 3 C dxz 42 -1.018300 2 C pz
129 1.023179 5 C pz 38 -0.829477 2 C pz
283 0.793909 10 C dyz 80 0.753986 3 C dyz
302 -0.754743 12 H s 312 0.727668 13 H s
Vector 269 Occ=0.000000D+00 E= 3.466418D+00
MO Center= -4.1D-01, -7.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.419955 8 C s 43 -7.098520 2 C s
39 -6.583120 2 C s 68 6.048052 3 C s
130 5.615200 5 C s 155 -3.979444 6 C s
276 -3.691709 10 C px 70 -3.557759 3 C py
188 -3.462729 7 C s 41 -3.029182 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493110D+00
MO Center= 9.2D-01, -4.4D-02, -4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.805288 7 C s 213 -7.285678 8 C s
271 -6.572453 10 C s 126 4.929619 5 C s
39 4.393048 2 C s 68 -4.321872 3 C s
352 4.049356 17 H s 257 3.970361 9 C dxy
322 -3.591161 14 H s 242 3.510013 9 C s
Vector 271 Occ=0.000000D+00 E= 3.499463D+00
MO Center= 1.0D+00, 7.9D-02, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.237962 5 C s 246 -4.193910 9 C s
72 3.946373 3 C s 127 3.497909 5 C px
271 -3.407937 10 C s 188 -3.044305 7 C s
217 3.017063 8 C s 242 2.862188 9 C s
131 2.718840 5 C px 277 -2.621544 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533605D+00
MO Center= 9.1D-01, 2.1D-01, -4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.136043 2 C pz 57 -1.096472 2 C dyz
302 0.962963 12 H s 312 -0.962683 13 H s
260 0.820599 9 C dyz 171 0.795340 6 C dxz
165 -0.755140 6 C dxz 254 -0.743912 9 C dyz
158 0.654921 6 C pz 245 0.647680 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.538110D+00
MO Center= 1.3D+00, 2.5D-01, -8.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.881618 7 C dyz 57 0.793996 2 C dyz
196 -0.791670 7 C dyz 281 0.793111 10 C dxz
86 0.710584 3 C dyz 55 0.698474 2 C dxz
287 -0.675435 10 C dxz 194 0.639447 7 C dxz
229 -0.613752 8 C dxz 252 0.607935 9 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546065D+00
MO Center= 6.6D-01, 6.7D-02, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.549147 10 C s 126 -5.155837 5 C s
128 4.709599 5 C py 242 -4.436217 9 C s
10 3.951056 1 O s 68 3.720058 3 C s
184 -3.736932 7 C s 352 -3.440212 17 H s
213 3.197948 8 C s 267 -3.166150 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563176D+00
MO Center= 4.6D-01, -3.8D-01, -4.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.104417 2 C pz 312 -1.996206 13 H s
302 1.985965 12 H s 57 -1.574869 2 C dyz
42 1.401721 2 C pz 260 -0.926315 9 C dyz
254 0.821605 9 C dyz 34 -0.812317 2 C pz
310 0.760050 12 H pz 231 -0.732420 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575765D+00
MO Center= 3.6D-01, 1.1D-01, 7.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.612648 9 C s 126 5.268450 5 C s
213 -4.987231 8 C s 155 -4.948863 6 C s
43 -4.440083 2 C s 332 3.837077 15 H s
271 -3.680184 10 C s 131 -3.616471 5 C px
72 -3.113137 3 C s 180 -3.098380 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587159D+00
MO Center= 8.0D-01, 6.9D-02, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.409427 5 C dyz 312 -1.411807 13 H s
302 1.382996 12 H s 38 1.219763 2 C pz
138 -1.168336 5 C dyz 258 0.976921 9 C dxz
57 -0.939150 2 C dyz 42 0.881833 2 C pz
252 -0.858459 9 C dxz 229 -0.643854 8 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606695D+00
MO Center= 7.5D-01, 3.9D-01, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.581653 6 C s 128 -7.811554 5 C py
97 -5.430504 4 O s 126 -4.369686 5 C s
170 4.296730 6 C dxy 184 -4.080400 7 C s
362 3.719956 18 H s 70 3.608436 3 C py
271 -3.136093 10 C s 157 -3.047007 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615276D+00
MO Center= 1.0D+00, 1.1D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.628704 8 C s 126 4.578906 5 C s
184 -4.589730 7 C s 271 -4.039362 10 C s
39 3.803189 2 C s 128 -2.938510 5 C py
70 2.771668 3 C py 83 2.631682 3 C dxy
40 2.261927 2 C px 285 -2.269994 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.617840D+00
MO Center= 4.3D-01, 2.1D-01, 1.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.619036 13 H s 302 1.541239 12 H s
57 -1.398732 2 C dyz 38 1.366057 2 C pz
84 -1.248736 3 C dxz 55 1.183108 2 C dxz
142 -1.113437 5 C dxz 42 1.049344 2 C pz
229 0.907940 8 C dxz 136 0.868677 5 C dxz
Vector 281 Occ=0.000000D+00 E= 3.629858D+00
MO Center= -7.2D-01, -5.1D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.885702 2 C dxz 42 2.253296 2 C pz
302 1.958622 12 H s 312 -1.934628 13 H s
38 1.613186 2 C pz 86 1.588393 3 C dyz
49 -1.153343 2 C dxz 71 -0.823349 3 C pz
129 0.747202 5 C pz 200 0.722473 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.672043D+00
MO Center= -7.7D-01, -7.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.435745 10 C s 155 3.534249 6 C s
332 -3.307654 15 H s 242 -3.106067 9 C s
342 3.118237 16 H s 201 2.793928 7 C dyy
227 -2.698779 8 C dxx 14 2.558692 1 O s
257 -2.525311 9 C dxy 246 -2.488507 9 C s
Vector 283 Occ=0.000000D+00 E= 3.703822D+00
MO Center= 1.0D+00, 3.0D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.602582 8 C s 217 -5.715949 8 C s
242 -5.489969 9 C s 39 -5.147261 2 C s
184 -3.859534 7 C s 155 3.587449 6 C s
271 3.585202 10 C s 130 -3.437866 5 C s
126 -3.020523 5 C s 244 -2.853994 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713548D+00
MO Center= 8.9D-01, 2.7D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.379563 5 C dxz 289 -1.715467 10 C dyz
202 -1.415712 7 C dyz 229 1.353293 8 C dxz
173 1.283247 6 C dyz 136 -1.244899 5 C dxz
171 -1.212779 6 C dxz 258 -1.125277 9 C dxz
274 -1.009422 10 C pz 158 -0.962913 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.723670D+00
MO Center= 4.9D-01, -8.3D-02, -5.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.921100 3 C s 217 4.815738 8 C s
155 -3.730646 6 C s 246 3.434060 9 C s
199 -2.939525 7 C dxy 127 2.901338 5 C px
72 -2.377418 3 C s 184 2.302129 7 C s
126 2.206947 5 C s 188 -2.212608 7 C s
Vector 286 Occ=0.000000D+00 E= 3.744885D+00
MO Center= -4.5D-01, -3.9D-01, 8.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.034420 2 C s 68 6.695118 3 C s
155 -6.513809 6 C s 184 5.862150 7 C s
213 -5.809175 8 C s 242 5.639951 9 C s
127 5.509571 5 C px 271 -4.713670 10 C s
69 3.502941 3 C px 159 -3.231710 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750940D+00
MO Center= 1.1D+00, 3.3D-01, -6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.950351 5 C dyz 287 -1.432284 10 C dxz
231 -1.235994 8 C dyz 200 1.228971 7 C dxz
171 1.124924 6 C dxz 138 -1.100326 5 C dyz
260 -1.019110 9 C dyz 173 0.938936 6 C dyz
86 -0.808864 3 C dyz 258 -0.805107 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.765973D+00
MO Center= 3.0D-01, 2.1D-02, 1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.536830 5 C s 184 10.490595 7 C s
155 -10.290297 6 C s 213 -10.165248 8 C s
242 10.025523 9 C s 271 -8.964093 10 C s
257 -7.926240 9 C dxy 43 -6.707918 2 C s
170 5.575121 6 C dxy 186 -5.148110 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779733D+00
MO Center= 6.9D-01, 5.9D-03, -2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.699901 6 C s 68 -5.970475 3 C s
188 -5.593268 7 C s 39 5.292242 2 C s
128 -5.313682 5 C py 219 4.990871 8 C py
246 4.959374 9 C s 184 -4.859294 7 C s
43 4.396987 2 C s 242 -4.377545 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818326D+00
MO Center= -2.7D+00, -1.1D+00, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.046694 11 H pz 57 1.000652 2 C dyz
42 -0.717385 2 C pz 46 -0.696292 2 C pz
300 -0.621425 11 H pz 312 0.497273 13 H s
302 -0.469508 12 H s 75 0.409575 3 C pz
304 -0.371594 12 H s 314 0.373374 13 H s
Vector 291 Occ=0.000000D+00 E= 3.844182D+00
MO Center= -8.2D-02, 6.2D-02, 5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.241880 8 C s 68 -5.788767 3 C s
184 -4.515259 7 C s 242 -3.879656 9 C s
159 -3.705192 6 C s 72 -3.663539 3 C s
275 -3.552459 10 C s 213 3.510992 8 C s
155 3.187113 6 C s 276 -2.862160 10 C px
Vector 292 Occ=0.000000D+00 E= 3.865985D+00
MO Center= 2.8D-01, 1.1D-02, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.231738 10 C s 126 -15.534225 5 C s
213 13.818180 8 C s 242 -13.769218 9 C s
184 -13.436559 7 C s 155 12.813406 6 C s
127 -9.489513 5 C px 273 7.766682 10 C py
257 6.854529 9 C dxy 214 -6.124162 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901774D+00
MO Center= -7.2D-01, -1.4D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.726792 2 C dyz 367 -0.602244 18 H pz
297 0.564232 11 H pz 42 0.545314 2 C pz
38 -0.535850 2 C pz 370 0.474836 18 H pz
46 0.448567 2 C pz 283 -0.439298 10 C dyz
305 0.422965 12 H px 320 -0.381131 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.937593D+00
MO Center= 2.4D+00, 7.8D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.719958 16 H pz 350 -0.579480 16 H pz
337 0.564846 15 H pz 223 -0.544876 8 C dxz
357 0.493988 17 H pz 229 0.469102 8 C dxz
57 0.451926 2 C dyz 84 0.426593 3 C dxz
340 -0.426263 15 H pz 360 -0.391597 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.950053D+00
MO Center= -3.9D-01, -1.1D+00, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.732925 2 C dyz 306 -0.595911 12 H py
316 0.595563 13 H py 84 0.562482 3 C dxz
51 -0.485714 2 C dyz 144 0.433345 5 C dyz
38 -0.429888 2 C pz 287 -0.430336 10 C dxz
309 0.425972 12 H py 319 -0.415317 13 H py
Vector 296 Occ=0.000000D+00 E= 3.968007D+00
MO Center= 9.9D-01, 4.3D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.402402 5 C dxy 128 3.100311 5 C py
286 -3.070101 10 C dxy 272 -3.002343 10 C px
157 2.845965 6 C py 201 2.733459 7 C dyy
246 2.602026 9 C s 243 -2.549882 9 C px
242 2.435965 9 C s 172 -2.280346 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977635D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.666223 15 H pz 340 -0.593831 15 H pz
196 -0.585047 7 C dyz 357 -0.585538 17 H pz
202 0.566478 7 C dyz 360 0.516632 17 H pz
144 0.432351 5 C dyz 258 -0.418090 9 C dxz
254 -0.388586 9 C dyz 84 0.381234 3 C dxz
Vector 298 Occ=0.000000D+00 E= 3.983799D+00
MO Center= 1.1D-01, -2.7D-01, 3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.208857 10 C s 126 -8.301779 5 C s
39 -4.689076 2 C s 362 4.658749 18 H s
267 -4.450164 10 C s 288 -4.351792 10 C dyy
188 -4.326520 7 C s 130 4.164600 5 C s
83 -4.086965 3 C dxy 242 -3.786104 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991407D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.688143 14 H pz 330 -0.651413 14 H pz
357 0.627546 17 H pz 347 -0.608580 16 H pz
229 -0.605505 8 C dxz 360 -0.601984 17 H pz
350 0.573926 16 H pz 173 0.567181 6 C dyz
171 -0.561791 6 C dxz 223 0.534702 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016756D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.708823 14 H pz 330 -0.661844 14 H pz
337 -0.645536 15 H pz 202 -0.634875 7 C dyz
340 0.636375 15 H pz 187 -0.541752 7 C pz
158 0.527673 6 C pz 347 0.516228 16 H pz
350 -0.509799 16 H pz 216 0.500458 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.042960D+00
MO Center= -1.2D+00, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.784687 6 C s 126 -6.649848 5 C s
130 4.856416 5 C s 184 -4.776430 7 C s
68 4.743271 3 C s 246 -4.701589 9 C s
72 3.884784 3 C s 161 2.748385 6 C py
131 2.605203 5 C px 332 -2.548120 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073206D+00
MO Center= 1.2D+00, 4.4D-01, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.464198 2 C s 213 -3.601355 8 C s
170 3.446954 6 C dxy 342 -3.443825 16 H s
209 3.160727 8 C s 227 2.810995 8 C dxx
322 2.744265 14 H s 74 2.531465 3 C py
199 2.345142 7 C dxy 73 2.287344 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074668D+00
MO Center= -1.8D-01, -1.8D+00, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.903712 10 C dyz 367 -0.851797 18 H pz
370 0.851303 18 H pz 283 -0.618244 10 C dyz
43 -0.600270 2 C s 305 -0.557845 12 H px
213 0.530888 8 C s 315 0.518819 13 H px
55 0.484577 2 C dxz 86 -0.481367 3 C dyz
Vector 304 Occ=0.000000D+00 E= 4.084991D+00
MO Center= 1.5D+00, 4.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.795107 9 C dxy 184 3.615028 7 C s
352 -3.453533 17 H s 332 3.035579 15 H s
201 -2.957493 7 C dyy 141 2.603969 5 C dxy
180 -2.602337 7 C s 155 2.388030 6 C s
271 -2.378330 10 C s 238 2.362389 9 C s
Vector 305 Occ=0.000000D+00 E= 4.113600D+00
MO Center= 6.9D-01, -1.7D-02, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.928473 5 C s 213 -11.544269 8 C s
155 -11.165360 6 C s 184 10.160965 7 C s
242 9.820410 9 C s 271 -7.287298 10 C s
227 5.502792 8 C dxx 342 -5.256799 16 H s
209 4.641428 8 C s 201 -4.035465 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133090D+00
MO Center= 1.1D+00, 3.0D-01, -6.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.381422 10 C s 155 6.329033 6 C s
184 -5.250581 7 C s 362 -4.074489 18 H s
288 3.657370 10 C dyy 322 3.523901 14 H s
242 3.330118 9 C s 128 -2.933292 5 C py
267 2.518344 10 C s 352 2.402735 17 H s
Vector 307 Occ=0.000000D+00 E= 4.140036D+00
MO Center= 7.5D-01, 8.8D-02, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.644356 5 C dxx 126 -4.527437 5 C s
155 4.188931 6 C s 122 4.157769 5 C s
72 3.683357 3 C s 130 3.696408 5 C s
322 3.303977 14 H s 151 -3.182172 6 C s
172 -3.129251 6 C dyy 64 -3.091955 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156943D+00
MO Center= 7.7D-01, 6.7D-01, -3.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.324031 9 C s 213 6.861576 8 C s
184 -5.655376 7 C s 271 5.432483 10 C s
126 -3.888588 5 C s 238 3.661886 9 C s
246 -2.967759 9 C s 43 2.943194 2 C s
352 -2.936472 17 H s 243 2.697383 9 C px
Vector 309 Occ=0.000000D+00 E= 4.205624D+00
MO Center= 1.3D+00, 6.3D-01, -8.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.631951 7 C s 242 9.006103 9 C s
271 -8.397657 10 C s 155 -6.910166 6 C s
213 -6.939047 8 C s 217 6.870762 8 C s
130 5.717934 5 C s 180 -4.503574 7 C s
131 3.787918 5 C px 267 3.689046 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216502D+00
MO Center= -2.4D+00, -8.1D-01, 2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.021181 6 C s 271 1.982725 10 C s
217 -1.919468 8 C s 69 -1.821767 3 C px
68 1.771728 3 C s 140 1.688017 5 C dxx
275 1.565769 10 C s 41 -1.502230 2 C py
288 -1.507007 10 C dyy 188 -1.489597 7 C s
Vector 311 Occ=0.000000D+00 E= 4.233098D+00
MO Center= 1.4D+00, 2.0D-01, -9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.246261 8 C s 126 -4.196730 5 C s
217 -4.091242 8 C s 72 3.011407 3 C s
272 -2.658646 10 C px 97 2.513601 4 O s
185 -2.420266 7 C px 184 -2.218121 7 C s
130 2.117471 5 C s 198 2.065926 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.237611D+00
MO Center= -2.1D-02, -8.3D-02, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.680017 9 C s 213 -3.079734 8 C s
217 2.882775 8 C s 215 2.553634 8 C py
244 2.557733 9 C py 246 -2.390410 9 C s
257 -2.187926 9 C dxy 43 2.073645 2 C s
159 -1.993728 6 C s 275 -1.878963 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261443D+00
MO Center= -1.1D-01, -1.7D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.812268 9 C s 39 3.752995 2 C s
215 3.766506 8 C py 244 3.029421 9 C py
185 -2.772047 7 C px 155 -2.682042 6 C s
246 -2.237984 9 C s 273 -1.895116 10 C py
217 1.884283 8 C s 40 1.795230 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291584D+00
MO Center= -4.5D-01, -1.1D+00, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.581325 8 C s 40 5.284862 2 C px
126 4.140539 5 C s 69 -4.020844 3 C px
10 3.768384 1 O s 242 3.594953 9 C s
215 2.821908 8 C py 185 -2.662159 7 C px
97 -2.582392 4 O s 246 -2.563232 9 C s
Vector 315 Occ=0.000000D+00 E= 4.358686D+00
MO Center= 9.9D-01, 4.2D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.232923 5 C s 209 4.130563 8 C s
242 3.958166 9 C s 39 3.907157 2 C s
238 -3.899353 9 C s 342 -3.729882 16 H s
230 3.615585 8 C dyy 130 -3.544169 5 C s
180 -3.460730 7 C s 213 -3.428771 8 C s
Vector 316 Occ=0.000000D+00 E= 4.398649D+00
MO Center= 1.4D-02, -8.7D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.746641 5 C py 43 7.153678 2 C s
272 -7.033411 10 C px 243 -4.885932 9 C px
185 4.810288 7 C px 215 -4.654092 8 C py
156 4.017035 6 C px 242 3.741827 9 C s
157 3.709140 6 C py 188 -3.508098 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413474D+00
MO Center= 4.6D-01, -3.6D-01, -2.6D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.866112 5 C py 272 -4.809197 10 C px
157 4.341995 6 C py 185 4.165435 7 C px
215 -3.893890 8 C py 156 3.844331 6 C px
141 3.514217 5 C dxy 243 -3.348995 9 C px
246 2.654441 9 C s 83 2.580923 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475185D+00
MO Center= 1.5D+00, 3.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.145093 17 H s 362 -6.710348 18 H s
170 6.631011 6 C dxy 257 5.794130 9 C dxy
288 5.624981 10 C dyy 322 5.167651 14 H s
184 4.624127 7 C s 155 -4.567258 6 C s
332 -4.491668 15 H s 188 -3.676732 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521630D+00
MO Center= 5.7D-01, 3.5D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.653599 5 C s 213 -5.279782 8 C s
180 -5.152593 7 C s 122 -4.809270 5 C s
230 4.680681 8 C dyy 151 4.581456 6 C s
209 4.575918 8 C s 238 -4.520409 9 C s
322 -4.505539 14 H s 143 -4.462581 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593368D+00
MO Center= 6.0D-01, -3.9D-02, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.625742 10 C s 126 -7.128255 5 C s
155 6.948750 6 C s 143 5.733043 5 C dyy
342 5.751845 16 H s 242 -5.467960 9 C s
170 -5.415673 6 C dxy 68 -5.317964 3 C s
227 -4.826401 8 C dxx 130 4.606326 5 C s
Vector 321 Occ=0.000000D+00 E= 4.691298D+00
MO Center= 1.4D+00, 8.9D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.801870 7 C s 362 2.723863 18 H s
246 -2.098069 9 C s 271 -1.949915 10 C s
288 -1.904327 10 C dyy 332 -1.654233 15 H s
277 1.579308 10 C py 333 -1.488806 15 H s
131 1.451169 5 C px 188 1.430737 7 C s
Vector 322 Occ=0.000000D+00 E= 4.700541D+00
MO Center= 2.0D+00, 4.4D-03, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.313566 5 C s 131 3.412914 5 C px
242 2.546339 9 C s 217 2.458410 8 C s
213 2.334693 8 C s 72 2.313840 3 C s
246 -2.213190 9 C s 170 2.183214 6 C dxy
322 2.148728 14 H s 188 -2.111129 7 C s
Vector 323 Occ=0.000000D+00 E= 4.780434D+00
MO Center= -1.2D-01, -6.1D-01, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.119509 2 C s 131 3.680013 5 C px
155 3.470889 6 C s 159 -3.022166 6 C s
74 2.935818 3 C py 73 2.656941 3 C px
271 2.669648 10 C s 246 -2.578693 9 C s
217 2.502475 8 C s 170 -2.420170 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959408D+00
MO Center= 1.9D-01, -6.6D-02, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.044852 5 C s 43 -3.797162 2 C s
188 -3.504840 7 C s 217 3.369565 8 C s
72 2.872574 3 C s 131 2.543617 5 C px
123 -2.322289 5 C px 126 2.126612 5 C s
73 -1.878632 3 C px 122 -1.843034 5 C s
Vector 325 Occ=0.000000D+00 E= 5.015656D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.277310 2 C pz 51 -1.109679 2 C dyz
49 0.839816 2 C dxz 307 0.696342 12 H pz
302 0.682232 12 H s 312 -0.682559 13 H s
303 -0.626319 12 H s 317 0.627291 13 H pz
313 0.622549 13 H s 96 0.491216 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042793D+00
MO Center= -2.4D+00, -1.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.265946 4 O pz 92 -1.015615 4 O pz
9 0.913470 1 O pz 100 -0.858147 4 O pz
5 -0.739214 1 O pz 13 -0.650038 1 O pz
133 0.638231 5 C pz 75 -0.534632 3 C pz
104 0.497945 4 O pz 304 -0.471072 12 H s
Vector 327 Occ=0.000000D+00 E= 5.090730D+00
MO Center= 1.9D+00, 8.3D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.922682 5 C py 286 -1.844731 10 C dxy
141 1.713067 5 C dxy 182 1.557558 7 C py
211 1.533733 8 C py 180 -1.472893 7 C s
124 1.459718 5 C py 228 -1.457323 8 C dxy
155 -1.392893 6 C s 153 1.328298 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105175D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.075628 9 C py 259 -1.908256 9 C dyy
352 1.852060 17 H s 217 -1.771065 8 C s
209 1.712537 8 C s 246 1.706380 9 C s
257 1.713293 9 C dxy 275 1.703205 10 C s
43 -1.676458 2 C s 362 -1.666273 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113636D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.667307 2 C pz 9 -1.257222 1 O pz
75 -1.012825 3 C pz 304 1.009942 12 H s
314 -1.008451 13 H s 5 0.983902 1 O pz
13 0.975600 1 O pz 96 0.833778 4 O pz
302 -0.667272 12 H s 312 0.663706 13 H s
Vector 330 Occ=0.000000D+00 E= 5.144962D+00
MO Center= 1.2D+00, 1.5D-02, -7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.600666 2 C s 130 -2.921500 5 C s
74 2.691124 3 C py 332 2.591697 15 H s
201 -2.515124 7 C dyy 188 2.052123 7 C s
277 1.890917 10 C py 73 1.850252 3 C px
151 1.843043 6 C s 172 1.778516 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239683D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.072346 8 C dxx 257 4.762571 9 C dxy
201 -4.561672 7 C dyy 342 -4.216420 16 H s
170 -3.789859 6 C dxy 352 3.792952 17 H s
332 3.614773 15 H s 68 -3.501201 3 C s
288 3.384739 10 C dyy 180 -3.056342 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292365D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.667101 7 C px 199 -2.463321 7 C dxy
228 2.474525 8 C dxy 124 2.389670 5 C py
211 -2.400883 8 C py 141 2.234716 5 C dxy
152 2.208096 6 C px 268 -2.134926 10 C px
188 -2.044447 7 C s 246 2.026478 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399974D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.470489 5 C dxy 43 4.150776 2 C s
130 -3.362633 5 C s 74 2.551914 3 C py
69 -2.468195 3 C px 127 -2.164352 5 C px
288 2.170809 10 C dyy 267 2.123274 10 C s
83 2.108754 3 C dxy 73 2.034746 3 C px
Vector 334 Occ=0.000000D+00 E= 5.803964D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.434516 2 C s 70 2.963232 3 C py
43 2.667153 2 C s 127 2.149891 5 C px
82 2.090391 3 C dxx 271 -1.819866 10 C s
74 1.703756 3 C py 69 1.654572 3 C px
68 -1.444081 3 C s 36 1.310707 2 C px
Vector 335 Occ=0.000000D+00 E= 5.984579D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.994796 8 C s 292 1.806428 11 H s
72 -1.621552 3 C s 8 -1.559167 1 O py
7 1.174878 1 O px 126 -1.160358 5 C s
127 1.123542 5 C px 39 1.112084 2 C s
160 -1.090153 6 C px 130 -1.062418 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277549D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.711771 3 C dxy 65 2.372394 3 C px
143 2.384036 5 C dyy 155 2.079489 6 C s
66 -1.725240 3 C py 95 -1.716390 4 O py
170 -1.658724 6 C dxy 94 1.647497 4 O px
217 1.639940 8 C s 257 1.591789 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806396D+00
MO Center= -2.1D+00, 7.2D-01, 2.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.385007 4 O dxz 109 1.356222 4 O dyz
113 -0.740700 4 O dxz 115 -0.725845 4 O dyz
84 0.451306 3 C dxz 86 0.451536 3 C dyz
57 0.435198 2 C dyz 142 0.349714 5 C dxz
22 0.145668 1 O dyz 289 -0.143197 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938575D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.937966 1 O dyz 28 -1.194197 1 O dyz
57 0.569245 2 C dyz 55 -0.406203 2 C dxz
20 0.350926 1 O dxz 302 -0.318755 12 H s
312 0.317554 13 H s 13 -0.271087 1 O pz
300 0.258330 11 H pz 109 -0.230203 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.942191D+00
MO Center= -2.2D+00, 5.2D-01, 2.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.651597 3 C dxy 39 1.605920 2 C s
217 -1.184460 8 C s 106 1.059429 4 O dxy
110 -0.891000 4 O dzz 141 0.824399 5 C dxy
112 -0.754110 4 O dxy 127 0.736841 5 C px
69 0.720032 3 C px 35 -0.711716 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989402D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.289724 1 O dxz 109 -1.046166 4 O dyz
107 1.002639 4 O dxz 26 -0.840610 1 O dxz
115 0.736332 4 O dyz 113 -0.700748 4 O dxz
42 0.493304 2 C pz 57 -0.459496 2 C dyz
84 -0.389829 3 C dxz 86 0.386393 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093038D+00
MO Center= -2.6D+00, -5.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.451256 1 O dxz 26 -1.079099 1 O dxz
109 0.978427 4 O dyz 107 -0.943391 4 O dxz
55 -0.847753 2 C dxz 115 -0.759296 4 O dyz
113 0.731693 4 O dxz 84 0.615953 3 C dxz
86 -0.608722 3 C dyz 100 0.434334 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.204776D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.759721 1 O s 43 -2.601684 2 C s
130 1.748395 5 C s 19 -1.394869 1 O dxy
217 1.320679 8 C s 12 1.293225 1 O py
74 -1.258421 3 C py 292 -1.210098 11 H s
40 1.168060 2 C px 25 1.120770 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287120D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.188897 1 O s 97 2.787559 4 O s
39 -2.420009 2 C s 130 2.378698 5 C s
70 -2.353659 3 C py 271 2.206538 10 C s
188 -1.957314 7 C s 128 1.943624 5 C py
68 1.819946 3 C s 72 1.616662 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329245D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.971839 4 O s 271 2.917880 10 C s
10 -2.626318 1 O s 85 -2.618149 3 C dyy
70 -2.151780 3 C py 98 2.111547 4 O px
35 1.916833 2 C s 39 -1.872061 2 C s
128 1.877600 5 C py 126 -1.704115 5 C s
Vector 345 Occ=0.000000D+00 E= 7.360051D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.181925 4 O s 82 -2.708766 3 C dxx
141 2.339730 5 C dxy 126 -2.222963 5 C s
43 -2.116387 2 C s 99 -2.107665 4 O py
74 -1.594250 3 C py 130 1.595318 5 C s
170 1.574857 6 C dxy 83 1.504823 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498256D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.341580 2 C s 246 -2.583676 9 C s
74 2.518894 3 C py 72 2.463399 3 C s
217 -2.422560 8 C s 73 2.258705 3 C px
97 -2.190483 4 O s 276 2.123723 10 C px
292 1.828450 11 H s 131 1.690059 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557487D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.384147 8 C s 180 3.057313 7 C s
238 3.058346 9 C s 151 2.983638 6 C s
267 2.891073 10 C s 122 2.338009 5 C s
213 2.288985 8 C s 126 2.032596 5 C s
130 -2.017645 5 C s 242 1.857632 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689411D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.640973 6 C s 238 -3.653193 9 C s
180 3.410897 7 C s 267 -3.335606 10 C s
242 -2.775369 9 C s 184 2.652043 7 C s
155 2.459674 6 C s 271 -2.352956 10 C s
168 -1.663581 6 C dzz 166 -1.653087 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701553D+00
MO Center= 1.3D+00, 4.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.524902 5 C s 209 -3.686605 8 C s
126 3.313566 5 C s 213 -3.091290 8 C s
267 2.538467 10 C s 217 -2.149189 8 C s
139 -2.053762 5 C dzz 134 -2.022210 5 C dxx
137 -2.010060 5 C dyy 180 -1.980053 7 C s
Vector 350 Occ=0.000000D+00 E= 8.828308D+00
MO Center= -1.6D+00, -1.5D+00, 1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.066936 2 C s 35 5.467658 2 C s
43 4.423045 2 C s 217 4.086526 8 C s
47 -3.132713 2 C dxx 52 -3.145072 2 C dzz
50 -3.119943 2 C dyy 53 -3.086934 2 C dxx
58 -3.068366 2 C dzz 159 -2.972260 6 C s
Vector 351 Occ=0.000000D+00 E= 8.845550D+00
MO Center= -1.0D+00, -8.3D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.250575 3 C s 64 5.965009 3 C s
79 -2.951233 3 C dyy 76 -2.928662 3 C dxx
81 -2.931025 3 C dzz 85 -2.530655 3 C dyy
87 -2.434778 3 C dzz 82 -2.409732 3 C dxx
72 -2.005794 3 C s 246 1.696196 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939760D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.358868 9 C s 155 5.603188 6 C s
246 -5.297352 9 C s 271 -3.896024 10 C s
184 -3.214103 7 C s 238 3.193065 9 C s
217 3.130138 8 C s 151 2.998951 6 C s
275 -2.898232 10 C s 213 -2.847880 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946043D+00
MO Center= 1.4D+00, 5.5D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.784771 8 C s 130 6.995744 5 C s
188 -6.251638 7 C s 213 -5.561232 8 C s
126 -5.377780 5 C s 184 5.261567 7 C s
159 -4.389054 6 C s 271 4.327693 10 C s
68 4.094522 3 C s 275 -3.684462 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054641D+00
MO Center= 1.3D+00, 5.0D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.200537 5 C s 155 -6.898949 6 C s
271 -6.503608 10 C s 184 6.271309 7 C s
242 6.038514 9 C s 213 -5.642721 8 C s
217 2.501863 8 C s 68 -2.479658 3 C s
151 -2.408231 6 C s 267 -2.310759 10 C s
Vector 355 Occ=0.000000D+00 E= 1.779464D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.005252 1 O s 10 6.000675 1 O s
43 3.870822 2 C s 97 -3.208462 4 O s
14 -3.185299 1 O s 18 -3.031859 1 O dxx
93 -3.045984 4 O s 21 -3.022564 1 O dyy
23 -3.033487 1 O dzz 130 -2.701457 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784054D+01
MO Center= -2.3D+00, 3.4D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.072499 4 O s 93 6.856509 4 O s
43 3.817973 2 C s 6 3.197788 1 O s
105 -3.037719 4 O dxx 108 -3.035720 4 O dyy
110 -3.028214 4 O dzz 116 -2.639526 4 O dzz
111 -2.581058 4 O dxx 114 -2.577107 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455832D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.853275 9 C s 180 2.790149 7 C s
209 2.759210 8 C s 184 2.738600 7 C s
238 2.748484 9 C s 151 2.669107 6 C s
39 2.529331 2 C s 267 2.361447 10 C s
72 -2.280698 3 C s 155 2.227982 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561321D+01
MO Center= 1.2D-01, -2.9D-01, 3.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.731633 8 C s 39 6.415926 2 C s
213 -5.362884 8 C s 68 4.932180 3 C s
159 -4.316045 6 C s 43 4.206479 2 C s
35 3.527977 2 C s 209 -3.431731 8 C s
131 3.326422 5 C px 64 3.068322 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573362D+01
MO Center= -8.1D-02, -2.6D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.057468 2 C s 68 -4.433350 3 C s
155 -4.185367 6 C s 267 2.877581 10 C s
31 -2.700857 2 C s 43 2.713380 2 C s
35 2.689190 2 C s 151 -2.514525 6 C s
53 -2.146181 2 C dxx 58 -2.098618 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581411D+01
MO Center= 2.1D+00, 4.5D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.999033 9 C s 184 -5.905135 7 C s
246 -4.196339 9 C s 238 3.920996 9 C s
155 3.664023 6 C s 180 -3.407810 7 C s
234 -3.333347 9 C s 176 2.831392 7 C s
256 -2.723230 9 C dxx 248 -2.560992 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593735D+01
MO Center= 7.3D-01, -1.2D-01, -2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.519564 8 C s 188 6.116231 7 C s
43 5.950718 2 C s 271 -5.903416 10 C s
130 -5.803937 5 C s 39 5.199631 2 C s
184 -4.341434 7 C s 213 3.946981 8 C s
267 -3.296356 10 C s 74 2.956571 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601930D+01
MO Center= 2.3D-01, 4.7D-01, 2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.545542 8 C s 130 6.473442 5 C s
246 -4.740809 9 C s 213 -4.693513 8 C s
126 -4.406997 5 C s 159 -4.046774 6 C s
275 -4.041894 10 C s 64 -3.832402 3 C s
72 3.665000 3 C s 242 3.628594 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621607D+01
MO Center= 4.1D-01, 2.1D-01, 4.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.930944 5 C s 217 -5.110679 8 C s
68 -4.357956 3 C s 122 4.097220 5 C s
118 -3.045329 5 C s 143 -2.732594 5 C dyy
267 2.716792 10 C s 130 -2.635408 5 C s
151 2.634407 6 C s 85 2.109543 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664257D+01
MO Center= 1.1D+00, 3.7D-01, -6.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.266428 5 C s 155 -5.099827 6 C s
271 -4.702534 10 C s 68 -4.032614 3 C s
184 3.836177 7 C s 242 3.745701 9 C s
267 -3.630254 10 C s 180 3.463349 7 C s
151 -3.227705 6 C s 238 3.234281 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747343D+01
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138580 1 O s 6 4.959392 1 O s
43 4.469057 2 C s 2 -4.080148 1 O s
14 -3.593182 1 O s 130 -3.105588 5 C s
97 -2.851297 4 O s 1 2.540626 1 O s
24 -2.389236 1 O dxx 27 -2.354617 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760507D+01
MO Center= -2.3D+00, 4.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.403955 4 O s 93 4.801321 4 O s
89 -4.091931 4 O s 43 4.067662 2 C s
88 2.542947 4 O s 116 -2.495767 4 O dzz
111 -2.456546 4 O dxx 114 -2.441812 4 O dyy
105 -2.235597 4 O dxx 108 -2.236857 4 O dyy
center of mass
--------------
x = -0.08145324 y = -0.00003223 z = 0.09135764
moments of inertia (a.u.)
------------------
747.487319453428 -583.044333042968 199.141966942502
-583.044333042968 2051.515777342564 55.368057690988
199.141966942502 55.368057690988 2748.530058546883
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.641729 1.756762 1.756762 -1.871794
1 0 1 0 0.037086 0.849486 0.849486 -1.661886
1 0 0 1 -0.165027 -3.164212 -3.164212 6.163397
2 2 0 0 -46.733247 -571.726519 -571.726519 1096.719790
2 1 1 0 -1.861533 -157.997749 -157.997749 314.133965
2 1 0 1 0.265273 53.973044 53.973044 -107.680815
2 0 2 0 -42.198512 -227.568177 -227.568177 412.937842
2 0 1 1 0.175110 15.056814 15.056814 -29.938519
2 0 0 2 -45.402014 -31.043249 -31.043249 16.684485
Line search:
step= 1.00 grad=-7.5D-08 hess= 1.9D-08 energy= -460.264545 mode=accept
new step= 1.00 predicted energy= -460.264545
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -3.12633053 -1.66780492 0.34637137
2 C 6.0000 -1.73364850 -1.58600308 0.20777189
3 C 6.0000 -1.26944438 -0.13514588 0.17146946
4 O 8.0000 -2.11376406 0.73890774 0.26249728
5 C 6.0000 0.17694103 0.18012302 0.02805927
6 C 6.0000 0.57052098 1.52221402 -0.00905838
7 C 6.0000 1.90928418 1.85614297 -0.14235516
8 C 6.0000 2.87147249 0.85333329 -0.24000350
9 C 6.0000 2.49039774 -0.48404154 -0.20396627
10 C 6.0000 1.14938719 -0.82039324 -0.07051004
11 H 1.0000 -3.44280488 -0.75129854 0.38475395
12 H 1.0000 -1.41394595 -2.08540902 -0.71391971
13 H 1.0000 -1.23887635 -2.09764696 1.04118527
14 H 1.0000 -0.19000450 2.28556886 0.06795187
15 H 1.0000 2.20609149 2.89544308 -0.17047267
16 H 1.0000 3.91592681 1.11413868 -0.34375446
17 H 1.0000 3.23617306 -1.26303841 -0.27977259
18 H 1.0000 0.86822168 -1.86339007 -0.04383507
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.3284381285
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.8717942674 -1.6618862733 6.1633967555
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57401E-07
Largest S eigenvalue : 5.71946E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.57D-07 1.97D-06 2.80D-06 5.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 6674.1
Time prior to 1st pass: 6674.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2645449926 -9.45D+02 6.74D-07 2.80D-08 6708.5
d= 0,ls=0.0,diis 2 -460.2645449848 7.78D-09 4.51D-07 9.66D-08 6741.9
Total DFT energy = -460.264544984788
One electron energy = -1584.073226457215
Coulomb energy = 703.122512782010
Exchange-Corr. energy = -63.642269438050
Nuclear repulsion energy = 484.328438128467
Numeric. integr. density = 71.999938202078
Total iterative time = 67.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913972D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043970 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912878D+01
MO Center= -3.1D+00, -1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035666 1 O s 43 0.030633 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028204D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452936 3 C s
68 0.060705 3 C s 64 0.034351 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023708D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452906 2 C s
39 0.078166 2 C s 43 0.053011 2 C s
35 0.030133 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020899D+01
MO Center= 2.1D-01, 1.5D-01, 2.5D-02, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555528 5 C s 118 0.444801 5 C s
262 0.102404 10 C s 263 0.082035 10 C s
126 0.051400 5 C s 130 -0.041998 5 C s
122 0.036187 5 C s 217 -0.036147 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020742D+01
MO Center= 1.1D+00, -7.9D-01, -6.8D-02, r^2= 9.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555133 10 C s 263 0.444616 10 C s
117 -0.102444 5 C s 118 -0.082021 5 C s
267 0.039944 10 C s 271 0.039554 10 C s
217 0.030143 8 C s 188 -0.028536 7 C s
233 0.027546 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020461D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561909 8 C s 205 0.450208 8 C s
213 0.052650 8 C s 233 0.050775 9 C s
217 -0.050279 8 C s 234 0.040781 9 C s
209 0.037464 8 C s 130 -0.036397 5 C s
175 0.032397 7 C s 176 0.026055 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020137D+01
MO Center= 2.5D+00, -4.7D-01, -2.0D-01, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561954 9 C s 234 0.450209 9 C s
242 0.050990 9 C s 204 -0.050342 8 C s
205 -0.040249 8 C s 238 0.037083 9 C s
217 0.034453 8 C s 262 -0.027592 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020060D+01
MO Center= 6.8D-01, 1.5D+00, -2.0D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540451 6 C s 147 0.432942 6 C s
175 0.163041 7 C s 176 0.130732 7 C s
155 0.041151 6 C s 151 0.038554 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019951D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.540014 7 C s 176 0.432606 7 C s
146 -0.163729 6 C s 147 -0.131034 6 C s
184 0.050230 7 C s 217 0.036348 8 C s
180 0.036111 7 C s 188 -0.033554 7 C s
204 -0.031318 8 C s 205 -0.025025 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075214D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.430145 4 O s 97 0.307850 4 O s
64 0.205554 3 C s 6 0.181253 1 O s
89 -0.148455 4 O s 10 0.110081 1 O s
35 0.098393 2 C s 88 -0.096381 4 O s
68 0.094201 3 C s 60 -0.091141 3 C s
Vector 12 Occ=2.000000D+00 E=-1.023922D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475227 1 O s 10 0.314723 1 O s
93 -0.205451 4 O s 2 -0.160264 1 O s
97 -0.150390 4 O s 35 0.128092 2 C s
1 -0.103899 1 O s 291 0.080758 11 H s
89 0.070268 4 O s 36 -0.067753 2 C px
Vector 13 Occ=2.000000D+00 E=-8.863162D-01
MO Center= 1.4D+00, 4.4D-01, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220911 5 C s 267 0.220370 10 C s
151 0.205565 6 C s 209 0.200478 8 C s
238 0.198229 9 C s 180 0.192084 7 C s
126 0.085063 5 C s 118 -0.083876 5 C s
263 -0.080087 10 C s 147 -0.074908 6 C s
Vector 14 Occ=2.000000D+00 E=-7.937038D-01
MO Center= 8.9D-01, 2.6D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260600 5 C s 209 -0.250974 8 C s
180 -0.186134 7 C s 64 0.164370 3 C s
267 0.135168 10 C s 238 -0.124494 9 C s
35 0.114291 2 C s 93 -0.112914 4 O s
97 -0.106315 4 O s 118 -0.097660 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749244D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278819 6 C s 238 -0.271778 9 C s
267 -0.224574 10 C s 180 0.218949 7 C s
242 -0.103753 9 C s 147 -0.103040 6 C s
234 0.101227 9 C s 155 0.096207 6 C s
263 0.082954 10 C s 176 -0.081509 7 C s
Vector 16 Occ=2.000000D+00 E=-7.286747D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342756 2 C s 64 0.178435 3 C s
6 -0.155907 1 O s 209 0.152018 8 C s
31 -0.119639 2 C s 267 -0.117620 10 C s
130 0.109821 5 C s 10 -0.107085 1 O s
66 -0.101227 3 C py 39 0.095867 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490079D-01
MO Center= 7.5D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226632 8 C s 122 0.183886 5 C s
267 -0.172730 10 C s 35 -0.151950 2 C s
64 0.149868 3 C s 180 -0.138757 7 C s
43 0.115387 2 C s 65 0.103377 3 C px
130 -0.103570 5 C s 151 -0.092562 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304892D-01
MO Center= 1.3D+00, 3.7D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225736 9 C s 151 0.220725 6 C s
180 -0.181686 7 C s 267 -0.179530 10 C s
124 0.133367 5 C py 211 -0.127076 8 C py
120 0.094440 5 C py 35 0.093186 2 C s
207 -0.091095 8 C py 268 0.091116 10 C px
Vector 19 Occ=2.000000D+00 E=-5.786467D-01
MO Center= -4.9D-02, -1.5D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234203 3 C s 217 0.139345 8 C s
93 -0.138182 4 O s 123 -0.125255 5 C px
97 -0.123746 4 O s 122 -0.108012 5 C s
37 0.106753 2 C py 238 0.104266 9 C s
153 0.102564 6 C py 7 -0.100749 1 O px
Vector 20 Occ=2.000000D+00 E=-5.499061D-01
MO Center= -1.8D-01, -1.6D-01, 6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214507 2 C s 37 -0.135290 2 C py
74 0.134012 3 C py 8 -0.121943 1 O py
73 0.112436 3 C px 66 0.109562 3 C py
130 -0.104472 5 C s 65 0.098758 3 C px
269 -0.098208 10 C py 362 0.096413 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144342D-01
MO Center= -3.8D-02, 1.5D-01, 4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142962 4 O px 97 -0.139141 4 O s
64 0.135612 3 C s 210 -0.127943 8 C px
151 -0.120337 6 C s 180 0.114400 7 C s
93 -0.111137 4 O s 66 0.108487 3 C py
8 -0.107932 1 O py 98 0.107890 4 O px
Vector 22 Occ=2.000000D+00 E=-4.853399D-01
MO Center= -1.7D+00, -1.2D+00, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243168 2 C pz 34 0.171255 2 C pz
312 0.154266 13 H s 302 -0.151839 12 H s
67 0.145060 3 C pz 42 0.132776 2 C pz
9 0.130885 1 O pz 96 0.117368 4 O pz
13 0.107420 1 O pz 311 0.107560 13 H s
Vector 23 Occ=2.000000D+00 E=-4.849602D-01
MO Center= -9.6D-02, 1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.223039 2 C s 97 0.165604 4 O s
130 -0.163864 5 C s 95 0.156780 4 O py
65 0.146915 3 C px 93 0.143496 4 O s
74 0.126048 3 C py 91 0.111250 4 O py
99 0.109244 4 O py 72 -0.105145 3 C s
Vector 24 Occ=2.000000D+00 E=-4.753892D-01
MO Center= 2.6D-01, -1.7D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163383 5 C s 7 0.145837 1 O px
72 0.143757 3 C s 268 -0.136207 10 C px
36 -0.128025 2 C px 124 -0.126926 5 C py
182 0.114450 7 C py 43 -0.113294 2 C s
239 0.113296 9 C px 11 0.106400 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651342D-01
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157556 9 C py 153 0.145499 6 C py
122 -0.141285 5 C s 181 -0.111076 7 C px
236 0.111217 9 C py 211 -0.110010 8 C py
94 0.104296 4 O px 209 0.104168 8 C s
149 0.101755 6 C py 182 -0.099261 7 C py
Vector 26 Occ=2.000000D+00 E=-4.489382D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156808 9 C px 152 0.151072 6 C px
322 -0.132795 14 H s 352 0.129807 17 H s
269 -0.128000 10 C py 182 -0.127247 7 C py
153 -0.124330 6 C py 240 -0.111059 9 C py
235 0.109846 9 C px 148 0.105479 6 C px
Vector 27 Occ=2.000000D+00 E=-4.326860D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172760 1 O px 94 -0.164964 4 O px
95 0.144218 4 O py 97 0.143808 4 O s
130 0.137642 5 C s 11 0.133250 1 O px
36 -0.130016 2 C px 66 -0.124046 3 C py
37 0.118906 2 C py 3 0.117583 1 O px
Vector 28 Occ=2.000000D+00 E=-4.107010D-01
MO Center= -3.6D-01, -5.9D-03, 8.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.181984 4 O pz 100 0.154812 4 O pz
125 0.153691 5 C pz 67 0.140237 3 C pz
92 0.124066 4 O pz 38 -0.118883 2 C pz
154 0.114321 6 C pz 270 0.111362 10 C pz
9 -0.100079 1 O pz 121 0.097795 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.877856D-01
MO Center= 1.4D+00, 4.1D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158193 8 C px 152 0.138813 6 C px
181 -0.136347 7 C px 342 0.135855 16 H s
239 -0.134131 9 C px 268 0.133233 10 C px
341 0.117366 16 H s 206 0.111044 8 C px
214 0.100920 8 C px 240 -0.100501 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806749D-01
MO Center= 6.7D-02, 3.9D-01, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247376 4 O pz 100 0.211049 4 O pz
92 0.168546 4 O pz 67 0.138771 3 C pz
212 -0.137375 8 C pz 241 -0.133778 9 C pz
183 -0.123480 7 C pz 270 -0.108650 10 C pz
63 0.094271 3 C pz 154 -0.093188 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717777D-01
MO Center= 8.7D-01, 3.7D-01, -4.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136558 8 C py 124 0.127092 5 C py
322 -0.124861 14 H s 182 0.120153 7 C py
153 -0.118504 6 C py 240 0.114854 9 C py
8 0.111860 1 O py 269 -0.110523 10 C py
43 -0.109915 2 C s 352 -0.107685 17 H s
Vector 32 Occ=2.000000D+00 E=-3.565555D-01
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268571 1 O py 12 0.214983 1 O py
4 0.187582 1 O py 10 -0.182908 1 O s
6 -0.136505 1 O s 94 0.134150 4 O px
7 0.131875 1 O px 66 0.132390 3 C py
11 0.120253 1 O px 98 0.117052 4 O px
Vector 33 Occ=2.000000D+00 E=-2.924999D-01
MO Center= -1.1D+00, -6.9D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.297833 1 O pz 13 0.275444 1 O pz
5 0.204943 1 O pz 212 0.128544 8 C pz
125 -0.123597 5 C pz 183 0.123695 7 C pz
303 0.111951 12 H s 313 -0.112291 13 H s
96 0.110967 4 O pz 270 -0.109059 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.845853D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265782 4 O py 99 0.258912 4 O py
94 0.250036 4 O px 98 0.243645 4 O px
91 0.186222 4 O py 90 0.173685 4 O px
37 0.160745 2 C py 130 -0.143990 5 C s
123 0.133306 5 C px 217 -0.124066 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810897D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219500 6 C pz 241 -0.218734 9 C pz
245 -0.181772 9 C pz 158 0.178556 6 C pz
183 0.166915 7 C pz 270 -0.165653 10 C pz
150 0.144224 6 C pz 237 -0.143996 9 C pz
187 0.138743 7 C pz 274 -0.137568 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774626D-01
MO Center= -3.1D-01, -3.8D-01, 7.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254502 1 O pz 13 0.238261 1 O pz
125 0.184690 5 C pz 5 0.175323 1 O pz
212 -0.173907 8 C pz 129 0.147506 5 C pz
216 -0.144704 8 C pz 121 0.119468 5 C pz
208 -0.114309 8 C pz 270 0.112005 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.270558D-02
MO Center= 9.7D-02, 2.7D-01, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.303604 5 C pz 71 0.298377 3 C pz
67 0.236038 3 C pz 216 0.235050 8 C pz
100 -0.224240 4 O pz 162 -0.213631 6 C pz
96 -0.202049 4 O pz 220 0.190894 8 C pz
278 -0.186143 10 C pz 212 0.178799 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.666042D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.476875 10 C pz 249 0.452704 9 C pz
191 -0.395329 7 C pz 162 0.359915 6 C pz
274 -0.314874 10 C pz 245 0.311444 9 C pz
158 0.302437 6 C pz 187 -0.303897 7 C pz
154 0.206788 6 C pz 183 -0.206880 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.631749D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.962122 2 C s 131 4.537643 5 C px
217 3.926680 8 C s 130 3.063428 5 C s
159 -2.328893 6 C s 246 -2.159447 9 C s
354 -1.978742 17 H s 72 1.960236 3 C s
74 1.449353 3 C py 247 1.354256 9 C px
Vector 40 Occ=0.000000D+00 E=-6.857641D-04
MO Center= 1.7D+00, 1.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.129477 2 C s 188 -2.361165 7 C s
344 2.295167 16 H s 334 1.940161 15 H s
218 -1.895132 8 C px 364 -1.729605 18 H s
277 -1.648389 10 C py 159 -1.428421 6 C s
131 1.254686 5 C px 247 1.232749 9 C px
Vector 41 Occ=0.000000D+00 E= 5.768374D-03
MO Center= 8.7D-01, 6.3D-01, -4.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.219675 9 C s 217 3.063262 8 C s
334 -2.465953 15 H s 354 2.345606 17 H s
324 -2.270483 14 H s 130 2.195802 5 C s
275 -2.103815 10 C s 190 1.996601 7 C py
160 -1.852351 6 C px 219 -1.830981 8 C py
Vector 42 Occ=0.000000D+00 E= 1.152150D-02
MO Center= 4.7D-01, 8.8D-02, -4.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.019437 12 H s 314 -1.011788 13 H s
220 -0.759291 8 C pz 191 0.564609 7 C pz
46 0.489140 2 C pz 249 0.456207 9 C pz
71 0.401577 3 C pz 216 -0.312124 8 C pz
129 -0.282011 5 C pz 133 -0.264377 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.071808D-02
MO Center= -9.8D-02, -6.4D-02, 5.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.962628 18 H s 130 -3.488664 5 C s
277 3.219198 10 C py 334 3.028519 15 H s
344 -3.026262 16 H s 72 -2.870372 3 C s
246 2.779458 9 C s 218 2.417205 8 C px
131 -2.393453 5 C px 190 -2.251902 7 C py
Vector 44 Occ=0.000000D+00 E= 2.543323D-02
MO Center= -8.4D-02, -1.5D+00, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.593294 12 H s 314 -3.579939 13 H s
46 2.370840 2 C pz 75 -1.490719 3 C pz
133 1.019666 5 C pz 249 -0.594911 9 C pz
191 -0.343952 7 C pz 17 -0.246195 1 O pz
104 0.239068 4 O pz 220 0.235815 8 C pz
Vector 45 Occ=0.000000D+00 E= 2.721700D-02
MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.109073 5 C s 354 -4.755370 17 H s
324 -4.227040 14 H s 344 4.122319 16 H s
248 -4.095655 9 C py 218 -3.924402 8 C px
161 3.793863 6 C py 217 3.608966 8 C s
246 -3.359836 9 C s 43 -3.223247 2 C s
Vector 46 Occ=0.000000D+00 E= 3.959365D-02
MO Center= -1.9D-01, -1.4D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.019698 9 C s 130 -9.000624 5 C s
72 -8.247278 3 C s 131 -8.107548 5 C px
161 -5.849194 6 C py 159 4.263091 6 C s
43 -4.045348 2 C s 188 3.930661 7 C s
275 3.899240 10 C s 73 -3.370227 3 C px
Vector 47 Occ=0.000000D+00 E= 5.192921D-02
MO Center= 9.9D-01, 1.4D+00, -5.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.053619 8 C s 130 11.930134 5 C s
188 -8.324479 7 C s 190 6.878181 7 C py
159 -6.270136 6 C s 334 -6.285019 15 H s
43 -5.211324 2 C s 218 -4.983559 8 C px
275 -4.995953 10 C s 324 4.968041 14 H s
Vector 48 Occ=0.000000D+00 E= 5.919574D-02
MO Center= 1.5D+00, 5.3D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.543783 13 H s 304 -1.532751 12 H s
133 1.403446 5 C pz 75 -1.146219 3 C pz
220 -0.860119 8 C pz 162 -0.632705 6 C pz
278 -0.625942 10 C pz 249 0.260835 9 C pz
191 -0.242868 7 C pz 187 0.220174 7 C pz
Vector 49 Occ=0.000000D+00 E= 6.192875D-02
MO Center= -4.2D-03, -1.3D+00, 4.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.061632 2 C s 364 7.137083 18 H s
130 -5.779836 5 C s 354 -5.178781 17 H s
188 5.065669 7 C s 277 4.686735 10 C py
248 -4.210944 9 C py 72 -3.639431 3 C s
275 -3.386118 10 C s 74 2.663985 3 C py
Vector 50 Occ=0.000000D+00 E= 7.390371D-02
MO Center= -2.4D-01, -1.0D+00, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.387445 2 C s 131 16.845538 5 C px
246 -9.683624 9 C s 159 -8.804937 6 C s
74 8.363806 3 C py 45 6.349865 2 C py
73 6.180293 3 C px 188 -5.778309 7 C s
72 5.460247 3 C s 130 5.140267 5 C s
Vector 51 Occ=0.000000D+00 E= 7.745928D-02
MO Center= 1.0D+00, 3.8D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.388979 9 C pz 162 -1.358027 6 C pz
133 1.328227 5 C pz 75 -1.026192 3 C pz
304 -0.731934 12 H s 314 0.722958 13 H s
278 -0.671731 10 C pz 46 -0.464362 2 C pz
313 0.233594 13 H s 303 -0.223222 12 H s
Vector 52 Occ=0.000000D+00 E= 9.624659D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.979576 2 C s 131 15.542057 5 C px
217 13.830351 8 C s 130 11.760625 5 C s
159 -10.788779 6 C s 246 -8.944869 9 C s
73 7.508926 3 C px 72 7.348092 3 C s
188 -7.255887 7 C s 277 -5.954819 10 C py
Vector 53 Occ=0.000000D+00 E= 9.922177D-02
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.041519 8 C s 130 8.731434 5 C s
248 -7.966199 9 C py 275 -7.071022 10 C s
276 -4.657502 10 C px 131 4.525467 5 C px
73 -4.500208 3 C px 246 -4.480096 9 C s
160 -4.258002 6 C px 354 -4.150756 17 H s
Vector 54 Occ=0.000000D+00 E= 9.980725D-02
MO Center= 6.6D-01, -3.0D-02, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.194003 5 C pz 304 -2.064359 12 H s
278 -1.946924 10 C pz 191 1.921747 7 C pz
314 1.897418 13 H s 162 -1.723823 6 C pz
75 -1.697945 3 C pz 73 -0.444982 3 C px
217 0.402384 8 C s 276 -0.384038 10 C px
Vector 55 Occ=0.000000D+00 E= 1.035781D-01
MO Center= 9.0D-01, 7.1D-02, -4.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.851866 8 C s 159 -14.809512 6 C s
275 -12.596583 10 C s 130 9.388602 5 C s
218 -9.112351 8 C px 188 -8.838276 7 C s
131 8.018050 5 C px 344 7.421487 16 H s
43 6.664415 2 C s 246 -6.198482 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082234D-01
MO Center= 2.5D+00, 1.2D+00, -2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.041924 3 C s 188 -6.782966 7 C s
218 -6.575748 8 C px 334 6.351620 15 H s
277 -6.013682 10 C py 130 5.945086 5 C s
43 5.792643 2 C s 344 5.759507 16 H s
190 -5.391470 7 C py 246 -4.863388 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141306D-01
MO Center= 6.9D-02, -1.4D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.487883 2 C pz 314 -2.446725 13 H s
130 2.268291 5 C s 304 2.233079 12 H s
220 1.788076 8 C pz 191 -1.455854 7 C pz
72 1.340835 3 C s 188 -1.323984 7 C s
190 1.321819 7 C py 217 1.251013 8 C s
Vector 58 Occ=0.000000D+00 E= 1.145267D-01
MO Center= 2.7D+00, 4.5D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.410909 5 C s 190 9.240676 7 C py
72 8.766676 3 C s 188 -8.529090 7 C s
354 8.395842 17 H s 132 7.678697 5 C py
334 -7.449215 15 H s 246 -7.198254 9 C s
277 -6.964494 10 C py 217 6.805293 8 C s
Vector 59 Occ=0.000000D+00 E= 1.187692D-01
MO Center= 1.1D+00, -1.2D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.391908 7 C s 246 -14.526664 9 C s
219 -11.692546 8 C py 364 9.886742 18 H s
277 8.588175 10 C py 275 -7.238659 10 C s
248 -6.921154 9 C py 324 -6.763601 14 H s
159 5.826892 6 C s 161 5.006392 6 C py
Vector 60 Occ=0.000000D+00 E= 1.263915D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.808511 9 C pz 220 3.637594 8 C pz
278 2.766080 10 C pz 191 -2.404043 7 C pz
162 1.425287 6 C pz 133 -1.356816 5 C pz
75 -0.519231 3 C pz 129 -0.499498 5 C pz
158 0.444443 6 C pz 247 -0.414028 9 C px
Vector 61 Occ=0.000000D+00 E= 1.282683D-01
MO Center= 9.8D-01, 3.7D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.516917 8 C s 188 -13.010464 7 C s
130 10.962503 5 C s 218 -9.136341 8 C px
159 -8.844041 6 C s 190 7.499598 7 C py
43 -7.061267 2 C s 246 6.617519 9 C s
73 -5.505480 3 C px 276 -5.272325 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302948D-01
MO Center= 4.8D-01, -1.1D+00, -8.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.422283 5 C s 217 20.440653 8 C s
43 -18.340266 2 C s 246 -14.563499 9 C s
248 -11.476744 9 C py 275 -10.864003 10 C s
218 -10.302982 8 C px 72 9.621053 3 C s
219 -7.952836 8 C py 131 7.730619 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391979D-01
MO Center= 6.4D-02, -5.7D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.302529 12 H s 314 -5.296273 13 H s
133 4.717237 5 C pz 46 4.506614 2 C pz
75 -3.000031 3 C pz 162 -2.616995 6 C pz
191 1.197157 7 C pz 249 -0.866049 9 C pz
73 -0.422518 3 C px 44 0.408138 2 C px
Vector 64 Occ=0.000000D+00 E= 1.407499D-01
MO Center= 6.6D-02, 6.9D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.741520 8 C s 275 -14.117204 10 C s
159 -12.863644 6 C s 190 10.270292 7 C py
161 -9.292547 6 C py 72 -8.353300 3 C s
189 -8.394426 7 C px 276 -7.934694 10 C px
73 -6.808882 3 C px 324 5.915805 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486758D-01
MO Center= 3.4D-01, 1.4D+00, 9.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.632354 2 C s 246 -21.778894 9 C s
74 16.465214 3 C py 131 15.533935 5 C px
73 14.630094 3 C px 188 13.827925 7 C s
161 13.601955 6 C py 190 -12.518550 7 C py
217 -12.334430 8 C s 324 -9.938610 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569388D-01
MO Center= 1.9D-01, -1.8D-02, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.154827 5 C pz 278 -4.426927 10 C pz
75 -3.249515 3 C pz 314 2.731293 13 H s
304 -2.715797 12 H s 191 -1.732109 7 C pz
249 1.426404 9 C pz 131 0.949591 5 C px
42 0.554179 2 C pz 220 0.517084 8 C pz
Vector 67 Occ=0.000000D+00 E= 1.590714D-01
MO Center= -3.9D-01, -4.7D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.503676 2 C pz 304 5.682205 12 H s
314 -5.678268 13 H s 75 -3.881200 3 C pz
162 2.819375 6 C pz 249 1.376168 9 C pz
191 -1.297548 7 C pz 220 -0.702912 8 C pz
44 0.579637 2 C px 73 -0.540910 3 C px
Vector 68 Occ=0.000000D+00 E= 1.624603D-01
MO Center= -6.8D-01, -1.1D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.044339 2 C s 246 -14.997138 9 C s
131 13.237372 5 C px 73 8.917925 3 C px
74 7.726886 3 C py 276 6.650358 10 C px
248 -6.148169 9 C py 354 -6.029292 17 H s
44 5.699365 2 C px 189 5.482315 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659470D-01
MO Center= 1.1D+00, 8.8D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.726830 7 C s 246 -15.723081 9 C s
217 -13.278575 8 C s 43 12.910225 2 C s
219 -12.648359 8 C py 189 9.743268 7 C px
73 7.234186 3 C px 130 -7.018317 5 C s
74 6.079768 3 C py 334 -5.655434 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706820D-01
MO Center= 4.8D-01, -4.6D-02, -6.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.732620 5 C pz 162 -4.090771 6 C pz
191 4.037206 7 C pz 220 -3.947880 8 C pz
278 -3.308189 10 C pz 249 3.285539 9 C pz
313 -1.575170 13 H s 303 1.556181 12 H s
75 -1.344179 3 C pz 314 1.041043 13 H s
Vector 71 Occ=0.000000D+00 E= 1.737252D-01
MO Center= 5.0D-01, 2.3D-01, 2.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.329917 9 C s 217 -22.003928 8 C s
43 -20.338131 2 C s 188 -15.945656 7 C s
275 15.878746 10 C s 74 -13.164707 3 C py
247 11.760290 9 C px 219 10.636284 8 C py
159 10.009169 6 C s 248 8.881158 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784398D-01
MO Center= 3.1D-01, -1.4D+00, 1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.799986 8 C s 275 -18.073201 10 C s
159 -13.741950 6 C s 364 13.520569 18 H s
248 -12.211711 9 C py 218 -9.999692 8 C px
276 -9.467070 10 C px 277 9.072376 10 C py
130 8.926312 5 C s 354 -7.518703 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868932D-01
MO Center= -4.1D-01, 2.1D-01, 8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.655038 7 C s 130 42.800326 5 C s
72 32.254360 3 C s 43 -17.545257 2 C s
132 16.197816 5 C py 276 15.381309 10 C px
248 13.303422 9 C py 277 -11.303714 10 C py
131 10.624753 5 C px 160 10.614832 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002274D-01
MO Center= 2.4D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.437503 9 C s 188 -28.257102 7 C s
219 27.635524 8 C py 275 26.001144 10 C s
217 -22.542340 8 C s 248 19.946404 9 C py
189 -13.464329 7 C px 247 11.955040 9 C px
130 -11.426165 5 C s 72 -7.352507 3 C s
Vector 75 Occ=0.000000D+00 E= 2.089115D-01
MO Center= 6.8D-01, -9.8D-02, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.381706 5 C s 246 -59.918108 9 C s
72 44.265297 3 C s 131 27.073569 5 C px
43 -25.498703 2 C s 217 25.033107 8 C s
189 22.830962 7 C px 161 22.469035 6 C py
219 -22.308508 8 C py 275 -18.862250 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151336D-01
MO Center= 1.3D+00, 1.2D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.869706 8 C s 159 -23.532589 6 C s
275 -16.470757 10 C s 189 -13.762887 7 C px
72 -12.588149 3 C s 188 -11.705781 7 C s
43 10.561421 2 C s 218 -8.222351 8 C px
246 7.811372 9 C s 190 6.516509 7 C py
Vector 77 Occ=0.000000D+00 E= 2.206080D-01
MO Center= 1.3D-02, -8.4D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 6.005958 10 C pz 249 -5.066131 9 C pz
162 4.447209 6 C pz 133 -4.378438 5 C pz
220 4.089823 8 C pz 191 -3.997455 7 C pz
46 3.438639 2 C pz 304 2.754752 12 H s
314 -2.727837 13 H s 313 -2.078379 13 H s
Vector 78 Occ=0.000000D+00 E= 2.208439D-01
MO Center= -1.0D-01, -2.2D-02, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.430147 8 C s 159 -44.852331 6 C s
131 37.543637 5 C px 188 -35.457026 7 C s
43 32.059010 2 C s 130 30.956732 5 C s
275 -29.269770 10 C s 190 15.636566 7 C py
218 -14.561874 8 C px 132 13.953946 5 C py
Vector 79 Occ=0.000000D+00 E= 2.254980D-01
MO Center= -1.7D-01, -2.4D-01, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.465891 2 C s 131 35.875856 5 C px
74 29.233423 3 C py 188 -27.771442 7 C s
159 -27.220217 6 C s 73 22.354824 3 C px
247 17.773233 9 C px 219 16.538571 8 C py
72 14.295872 3 C s 276 13.281558 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350478D-01
MO Center= 5.2D-02, 1.2D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.995490 5 C s 246 -19.966687 9 C s
72 19.300303 3 C s 43 -17.595633 2 C s
189 13.843534 7 C px 217 -12.750990 8 C s
74 -11.975545 3 C py 131 9.794219 5 C px
219 -9.101971 8 C py 159 8.456372 6 C s
Vector 81 Occ=0.000000D+00 E= 2.622974D-01
MO Center= 8.1D-01, 6.1D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.771540 8 C s 275 -21.915406 10 C s
219 -14.444828 8 C py 188 13.564379 7 C s
190 13.206781 7 C py 247 -13.074068 9 C px
246 -12.627074 9 C s 248 -12.604988 9 C py
160 -10.442704 6 C px 72 -8.707825 3 C s
Vector 82 Occ=0.000000D+00 E= 2.656067D-01
MO Center= 1.2D+00, 2.0D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.651765 7 C s 246 -28.391438 9 C s
219 -23.882805 8 C py 159 18.110905 6 C s
277 15.575718 10 C py 218 14.539033 8 C px
248 -14.293596 9 C py 247 -14.158397 9 C px
189 13.866498 7 C px 130 -13.394196 5 C s
Vector 83 Occ=0.000000D+00 E= 2.712079D-01
MO Center= 8.5D-02, 2.6D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.363511 7 C s 246 -34.670853 9 C s
43 23.094185 2 C s 219 -22.840426 8 C py
217 -18.865833 8 C s 189 16.198556 7 C px
130 -15.650031 5 C s 159 11.488534 6 C s
132 -8.800830 5 C py 74 8.717748 3 C py
Vector 84 Occ=0.000000D+00 E= 2.763095D-01
MO Center= -4.7D-01, -6.6D-01, 8.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.073335 8 C s 72 -32.729013 3 C s
276 -24.954952 10 C px 73 -23.028014 3 C px
188 22.918304 7 C s 248 -22.779810 9 C py
246 21.875368 9 C s 161 -21.416576 6 C py
275 -19.445958 10 C s 131 -18.068448 5 C px
Vector 85 Occ=0.000000D+00 E= 2.827271D-01
MO Center= -2.0D+00, 1.2D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.351484 5 C pz 46 -4.159142 2 C pz
304 -4.029718 12 H s 314 3.870532 13 H s
162 -3.323808 6 C pz 278 -2.631827 10 C pz
75 -2.291876 3 C pz 104 2.066491 4 O pz
191 1.994103 7 C pz 303 -1.645187 12 H s
Vector 86 Occ=0.000000D+00 E= 2.843261D-01
MO Center= 9.2D-01, 2.6D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.724928 5 C s 43 -24.127979 2 C s
246 -22.786853 9 C s 72 20.017762 3 C s
217 18.875024 8 C s 161 14.717075 6 C py
218 -13.055650 8 C px 188 -11.756826 7 C s
275 -11.157122 10 C s 219 -10.624845 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891554D-01
MO Center= 1.1D+00, -2.8D-02, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.186871 2 C s 188 -15.648680 7 C s
247 15.272019 9 C px 159 -14.356322 6 C s
73 13.552694 3 C px 276 11.396849 10 C px
72 10.373702 3 C s 160 10.258757 6 C px
218 -9.148451 8 C px 354 -9.084158 17 H s
Vector 88 Occ=0.000000D+00 E= 3.022978D-01
MO Center= -1.4D+00, -7.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.165382 2 C s 217 -43.280292 8 C s
73 25.240314 3 C px 276 24.295366 10 C px
74 22.096875 3 C py 246 -19.533227 9 C s
72 19.289922 3 C s 131 18.599163 5 C px
160 13.531781 6 C px 275 13.338201 10 C s
Vector 89 Occ=0.000000D+00 E= 3.127825D-01
MO Center= -1.2D+00, -8.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 32.063514 9 C s 43 -25.791831 2 C s
72 -18.977257 3 C s 131 -17.802957 5 C px
276 -12.657553 10 C px 161 -10.451116 6 C py
73 -9.675611 3 C px 130 -9.696702 5 C s
74 -9.499697 3 C py 219 9.032603 8 C py
Vector 90 Occ=0.000000D+00 E= 3.143885D-01
MO Center= -2.6D+00, -9.0D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.544771 2 C pz 75 -5.684249 3 C pz
314 -5.594392 13 H s 304 5.456723 12 H s
17 -2.731314 1 O pz 104 2.087787 4 O pz
313 -1.763365 13 H s 303 1.459328 12 H s
42 1.439009 2 C pz 44 1.127170 2 C px
Vector 91 Occ=0.000000D+00 E= 3.188236D-01
MO Center= 5.5D-01, 6.5D-01, -5.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.147415 5 C s 43 23.571316 2 C s
188 22.796143 7 C s 74 20.552472 3 C py
190 -14.531164 7 C py 132 -14.283898 5 C py
72 -11.935931 3 C s 248 -11.187431 9 C py
218 10.781865 8 C px 73 8.679850 3 C px
Vector 92 Occ=0.000000D+00 E= 3.243214D-01
MO Center= -7.5D-01, -2.3D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.992716 5 C s 131 16.827428 5 C px
72 15.896271 3 C s 188 -15.814643 7 C s
246 -15.273253 9 C s 74 11.995950 3 C py
159 -9.353735 6 C s 161 8.349794 6 C py
276 7.800452 10 C px 160 7.534961 6 C px
Vector 93 Occ=0.000000D+00 E= 3.328159D-01
MO Center= 1.2D+00, 7.2D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.945072 7 C s 248 -23.300977 9 C py
246 -21.756034 9 C s 275 -14.591951 10 C s
190 -13.989831 7 C py 219 -13.511691 8 C py
277 13.049678 10 C py 217 12.201040 8 C s
161 11.521694 6 C py 160 -11.022140 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388811D-01
MO Center= 8.7D-01, 7.9D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.690679 8 C s 159 -24.327768 6 C s
218 -21.074754 8 C px 275 -20.571194 10 C s
72 -18.519778 3 C s 276 -17.571986 10 C px
43 12.630128 2 C s 160 -12.386318 6 C px
190 11.786346 7 C py 189 -10.367639 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524758D-01
MO Center= -9.1D-02, 1.5D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.682461 2 C s 74 26.118310 3 C py
217 -24.723505 8 C s 130 -22.943503 5 C s
73 20.932518 3 C px 132 -14.431804 5 C py
161 14.438782 6 C py 276 13.852667 10 C px
190 -13.374811 7 C py 188 12.871134 7 C s
Vector 96 Occ=0.000000D+00 E= 3.690303D-01
MO Center= -1.3D+00, -7.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.372695 8 C s 72 -25.163050 3 C s
276 -19.250361 10 C px 43 -17.521111 2 C s
74 -17.400140 3 C py 160 -16.601474 6 C px
73 -16.453596 3 C px 275 -14.819992 10 C s
188 13.123134 7 C s 246 12.582960 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760794D-01
MO Center= 4.5D-02, -9.4D-02, 4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.571726 8 C s 159 -10.284419 6 C s
190 7.741232 7 C py 275 -7.420348 10 C s
276 -7.055963 10 C px 188 -6.684227 7 C s
131 6.418000 5 C px 130 6.369829 5 C s
248 -5.956576 9 C py 160 -5.677750 6 C px
Vector 98 Occ=0.000000D+00 E= 4.032699D-01
MO Center= -2.5D-01, -1.5D-02, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.592053 5 C s 246 -29.659898 9 C s
72 21.901552 3 C s 131 20.610709 5 C px
217 15.916585 8 C s 188 -13.294472 7 C s
159 -12.696427 6 C s 14 11.034573 1 O s
161 10.430982 6 C py 275 -10.127477 10 C s
Vector 99 Occ=0.000000D+00 E= 4.107929D-01
MO Center= -9.1D-02, -4.6D-01, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.288646 2 C s 131 23.133775 5 C px
74 14.289873 3 C py 217 14.196613 8 C s
159 -13.774847 6 C s 246 -12.392299 9 C s
14 -10.552467 1 O s 364 9.556292 18 H s
271 -8.814846 10 C s 275 -8.768549 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145352D-01
MO Center= -1.4D+00, -1.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.298553 2 C s 130 -33.255526 5 C s
72 -24.161094 3 C s 188 16.982034 7 C s
246 12.775519 9 C s 161 -12.271755 6 C py
74 11.737499 3 C py 73 10.624151 3 C px
189 -8.811480 7 C px 160 -8.159001 6 C px
Vector 101 Occ=0.000000D+00 E= 4.357236D-01
MO Center= 1.4D+00, 5.0D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.482219 7 C s 72 9.962970 3 C s
217 -9.856565 8 C s 130 7.369839 5 C s
275 6.989144 10 C s 276 6.731043 10 C px
242 -5.962250 9 C s 160 5.838390 6 C px
155 4.691955 6 C s 248 4.671694 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370888D-01
MO Center= 1.9D+00, 5.8D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.444992 2 C s 217 -13.931471 8 C s
276 11.149933 10 C px 74 9.100485 3 C py
131 8.111964 5 C px 246 -7.667189 9 C s
73 7.618068 3 C px 72 6.569822 3 C s
218 6.055013 8 C px 160 5.712022 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401039D-01
MO Center= 1.1D+00, 3.6D-01, -7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.077001 5 C pz 75 -1.191263 3 C pz
278 -1.167158 10 C pz 162 -0.896211 6 C pz
42 -0.673542 2 C pz 71 0.569335 3 C pz
217 -0.480494 8 C s 202 0.404487 7 C dyz
229 0.393569 8 C dxz 289 -0.369097 10 C dyz
Vector 104 Occ=0.000000D+00 E= 4.572770D-01
MO Center= 3.1D-01, 1.6D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.765752 8 C s 131 11.143447 5 C px
246 -9.534151 9 C s 101 7.271306 4 O s
275 -6.550164 10 C s 132 6.369695 5 C py
130 6.222086 5 C s 74 -6.085132 3 C py
14 -5.462389 1 O s 155 -5.453062 6 C s
Vector 105 Occ=0.000000D+00 E= 4.672812D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.539631 2 C pz 304 3.879176 12 H s
314 -3.855726 13 H s 303 2.661847 12 H s
313 -2.607658 13 H s 75 -1.769118 3 C pz
278 1.291538 10 C pz 17 -1.156601 1 O pz
249 -0.871696 9 C pz 302 -0.830306 12 H s
Vector 106 Occ=0.000000D+00 E= 4.732163D-01
MO Center= 8.2D-02, 3.6D-02, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.173996 5 C s 43 14.857941 2 C s
246 13.682893 9 C s 72 -11.969714 3 C s
189 -7.751822 7 C px 161 -6.989593 6 C py
219 6.938094 8 C py 184 -5.657620 7 C s
68 5.523088 3 C s 74 5.077123 3 C py
Vector 107 Occ=0.000000D+00 E= 4.847548D-01
MO Center= 6.0D-01, 4.8D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.112640 5 C s 43 -24.689974 2 C s
72 21.109391 3 C s 188 -16.567010 7 C s
246 -10.060003 9 C s 160 9.594638 6 C px
189 9.289823 7 C px 74 -7.998376 3 C py
277 -7.751824 10 C py 161 6.595257 6 C py
Vector 108 Occ=0.000000D+00 E= 4.933419D-01
MO Center= 9.3D-02, 4.4D-02, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.853075 8 C s 43 -16.969933 2 C s
275 -15.858707 10 C s 131 -11.492246 5 C px
74 -11.063292 3 C py 68 -10.704663 3 C s
248 -10.637319 9 C py 276 -10.374380 10 C px
72 -8.162834 3 C s 271 7.718172 10 C s
Vector 109 Occ=0.000000D+00 E= 5.009540D-01
MO Center= -2.5D-01, -8.7D-01, 8.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.346658 10 C pz 274 -0.834055 10 C pz
43 0.798082 2 C s 271 -0.791161 10 C s
75 0.713827 3 C pz 314 -0.704578 13 H s
303 -0.699098 12 H s 188 0.655443 7 C s
46 -0.624098 2 C pz 242 0.611071 9 C s
Vector 110 Occ=0.000000D+00 E= 5.025568D-01
MO Center= 1.2D+00, -2.7D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.210009 10 C s 242 9.502471 9 C s
246 -8.428857 9 C s 188 4.872674 7 C s
218 4.799797 8 C px 132 -4.714466 5 C py
74 4.570414 3 C py 213 -4.337404 8 C s
190 -4.152302 7 C py 101 -3.924871 4 O s
Vector 111 Occ=0.000000D+00 E= 5.146762D-01
MO Center= 8.2D-01, 6.0D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.911250 7 C s 43 17.639024 2 C s
130 -14.304620 5 C s 74 9.565938 3 C py
184 -7.492707 7 C s 132 -7.220841 5 C py
213 7.200516 8 C s 248 -7.169632 9 C py
246 -6.773407 9 C s 219 -6.042648 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156491D-01
MO Center= 2.3D+00, 4.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.613229 7 C s 43 2.451325 2 C s
130 -1.800915 5 C s 46 1.388415 2 C pz
314 -1.348975 13 H s 304 1.183359 12 H s
74 1.175145 3 C py 184 -0.904117 7 C s
213 0.898104 8 C s 39 0.887715 2 C s
Vector 113 Occ=0.000000D+00 E= 5.195173D-01
MO Center= -7.3D-01, -1.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.928742 8 C s 188 -13.008167 7 C s
39 11.721318 2 C s 130 11.120964 5 C s
131 8.921934 5 C px 132 8.622783 5 C py
74 -6.707598 3 C py 73 -6.639084 3 C px
246 6.004040 9 C s 160 -5.521014 6 C px
Vector 114 Occ=0.000000D+00 E= 5.256669D-01
MO Center= 1.1D+00, 5.1D-01, -6.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.455911 5 C pz 191 0.935338 7 C pz
187 -0.874506 7 C pz 303 -0.743401 12 H s
42 -0.690143 2 C pz 313 0.675743 13 H s
245 0.664167 9 C pz 278 -0.627452 10 C pz
75 -0.567854 3 C pz 217 0.560371 8 C s
Vector 115 Occ=0.000000D+00 E= 5.598434D-01
MO Center= -1.9D-01, -6.4D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -3.044796 13 H s 42 2.946652 2 C pz
46 2.950124 2 C pz 75 -2.848759 3 C pz
303 2.724786 12 H s 304 1.198636 12 H s
278 1.150976 10 C pz 314 -1.058740 13 H s
162 0.981960 6 C pz 249 -0.911375 9 C pz
Vector 116 Occ=0.000000D+00 E= 5.612601D-01
MO Center= -3.7D-01, -5.8D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.664332 2 C s 188 9.110559 7 C s
130 -7.166530 5 C s 217 6.402867 8 C s
72 -6.322603 3 C s 39 6.114955 2 C s
160 -5.939241 6 C px 68 5.465836 3 C s
155 -4.886465 6 C s 184 4.596725 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713333D-01
MO Center= 2.7D-01, 9.3D-02, 1.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.596883 5 C pz 46 1.997305 2 C pz
304 2.007068 12 H s 314 -1.982437 13 H s
75 -1.827699 3 C pz 42 -1.565090 2 C pz
278 -1.378129 10 C pz 249 1.327121 9 C pz
158 -0.991830 6 C pz 245 -0.907730 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.847919D-01
MO Center= -7.2D-01, -1.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.793368 9 C s 72 21.002637 3 C s
217 -20.006194 8 C s 43 -17.744254 2 C s
130 17.166356 5 C s 159 14.123060 6 C s
189 14.062437 7 C px 161 11.976503 6 C py
219 -10.331160 8 C py 190 -8.954843 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918753D-01
MO Center= 1.1D+00, 3.7D-01, -6.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.264626 2 C pz 133 1.771251 5 C pz
220 1.665081 8 C pz 216 -1.532603 8 C pz
313 -1.208107 13 H s 303 1.155012 12 H s
71 -1.091136 3 C pz 191 -1.080583 7 C pz
249 -1.045230 9 C pz 187 1.003677 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068648D-01
MO Center= 1.4D+00, 1.5D-01, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.994261 8 C s 43 -18.098382 2 C s
213 -14.164608 8 C s 242 12.181874 9 C s
276 -11.302762 10 C px 275 -10.784890 10 C s
184 9.114604 7 C s 248 -8.784213 9 C py
271 -8.183392 10 C s 72 -7.910926 3 C s
Vector 121 Occ=0.000000D+00 E= 6.090795D-01
MO Center= 7.5D-01, 9.8D-03, -4.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.849493 2 C pz 162 1.528036 6 C pz
217 1.380822 8 C s 303 1.243926 12 H s
191 -1.207663 7 C pz 313 -1.166610 13 H s
158 -1.159604 6 C pz 274 1.131000 10 C pz
278 -1.051135 10 C pz 314 0.956110 13 H s
Vector 122 Occ=0.000000D+00 E= 6.165538D-01
MO Center= -1.3D+00, -1.1D+00, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.130151 9 C s 72 -19.447149 3 C s
130 -19.075549 5 C s 131 -17.302674 5 C px
43 -13.394754 2 C s 73 -13.064587 3 C px
159 12.034207 6 C s 161 -11.066011 6 C py
74 -10.611393 3 C py 276 -10.205557 10 C px
Vector 123 Occ=0.000000D+00 E= 6.205628D-01
MO Center= 1.1D+00, 2.2D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.608896 8 C s 131 15.895751 5 C px
130 15.794863 5 C s 159 -15.859579 6 C s
275 -14.312044 10 C s 68 12.193715 3 C s
188 -12.144694 7 C s 248 -11.253155 9 C py
242 9.854424 9 C s 276 -8.173703 10 C px
Vector 124 Occ=0.000000D+00 E= 6.278436D-01
MO Center= 5.4D-01, -4.2D-01, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.028549 2 C s 39 13.806848 2 C s
74 12.191398 3 C py 73 11.828202 3 C px
217 -11.363344 8 C s 184 -9.464305 7 C s
130 -8.991968 5 C s 277 -8.514947 10 C py
247 7.728611 9 C px 242 7.317398 9 C s
Vector 125 Occ=0.000000D+00 E= 6.286922D-01
MO Center= 8.2D-02, -2.6D-01, 5.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.442678 2 C s 42 1.896001 2 C pz
39 1.753080 2 C s 74 1.683669 3 C py
73 1.667391 3 C px 159 -1.540411 6 C s
313 -1.281020 13 H s 71 -1.224159 3 C pz
277 -1.229133 10 C py 191 1.131457 7 C pz
Vector 126 Occ=0.000000D+00 E= 6.326742D-01
MO Center= 1.3D+00, 2.9D-01, -9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.637484 2 C s 159 -24.346233 6 C s
217 24.332821 8 C s 131 16.060613 5 C px
188 -15.864527 7 C s 213 -15.373005 8 C s
275 -11.860835 10 C s 39 11.417732 2 C s
74 11.464820 3 C py 246 -11.212863 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396547D-01
MO Center= 1.0D+00, 3.9D-01, -4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.417143 5 C pz 278 -2.969789 10 C pz
162 -2.839012 6 C pz 249 2.569859 9 C pz
220 -2.442477 8 C pz 191 2.397692 7 C pz
129 -1.611793 5 C pz 158 1.511461 6 C pz
216 1.371027 8 C pz 245 -1.249826 9 C pz
Vector 128 Occ=0.000000D+00 E= 6.423701D-01
MO Center= 1.3D+00, 2.8D-01, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.831552 7 C s 219 -16.344540 8 C py
247 -14.657453 9 C px 130 -13.317750 5 C s
246 -11.290630 9 C s 72 -10.852804 3 C s
159 10.505196 6 C s 155 9.087287 6 C s
275 -8.993374 10 C s 277 8.269831 10 C py
Vector 129 Occ=0.000000D+00 E= 6.598732D-01
MO Center= 1.4D-01, -2.4D-01, 2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.625695 2 C s 131 18.489296 5 C px
159 -11.144478 6 C s 74 9.237998 3 C py
68 -9.044817 3 C s 73 8.436800 3 C px
246 -7.520546 9 C s 213 7.415650 8 C s
184 6.816073 7 C s 39 6.760662 2 C s
Vector 130 Occ=0.000000D+00 E= 6.637165D-01
MO Center= 1.2D+00, 3.4D-01, -7.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.163855 5 C pz 43 1.119703 2 C s
46 -1.026365 2 C pz 133 0.888052 5 C pz
71 0.880161 3 C pz 304 -0.701884 12 H s
42 -0.638746 2 C pz 303 -0.639311 12 H s
314 0.627888 13 H s 245 0.574811 9 C pz
Vector 131 Occ=0.000000D+00 E= 6.714040D-01
MO Center= 9.3D-01, 3.4D-01, -9.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.008768 8 C s 130 11.870403 5 C s
188 -6.714267 7 C s 275 -6.044547 10 C s
218 -5.733385 8 C px 131 5.382179 5 C px
159 -5.390705 6 C s 246 -4.780330 9 C s
43 -4.724875 2 C s 72 3.926735 3 C s
Vector 132 Occ=0.000000D+00 E= 6.715820D-01
MO Center= 1.5D+00, 1.1D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.404506 8 C s 130 47.547441 5 C s
188 -27.008655 7 C s 275 -23.158871 10 C s
218 -22.936088 8 C px 43 -21.932975 2 C s
131 20.115011 5 C px 159 -20.076689 6 C s
246 -17.975218 9 C s 72 15.904657 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754422D-01
MO Center= 9.7D-01, 1.4D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.667097 8 C s 246 -13.167192 9 C s
248 -11.776815 9 C py 242 11.394885 9 C s
275 -10.962922 10 C s 184 -9.498468 7 C s
131 8.632016 5 C px 219 -6.851737 8 C py
130 6.699793 5 C s 276 -6.478242 10 C px
Vector 134 Occ=0.000000D+00 E= 6.775680D-01
MO Center= 8.1D-01, 9.0D-01, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.911790 9 C s 43 -22.614190 2 C s
188 -22.586490 7 C s 190 19.498879 7 C py
161 -17.474802 6 C py 248 14.530706 9 C py
132 13.400443 5 C py 74 -13.105508 3 C py
277 -13.086352 10 C py 131 -9.756865 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915323D-01
MO Center= 5.9D-01, 1.7D-01, -1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.292905 3 C pz 42 -0.862099 2 C pz
129 -0.681142 5 C pz 55 -0.550884 2 C dxz
231 -0.531941 8 C dyz 302 -0.487880 12 H s
312 0.485348 13 H s 200 -0.461548 7 C dxz
274 0.397425 10 C pz 86 0.378583 3 C dyz
Vector 136 Occ=0.000000D+00 E= 7.073336D-01
MO Center= 2.6D-01, 1.8D-01, 1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.297613 2 C s 74 11.990033 3 C py
271 -8.612119 10 C s 131 8.368855 5 C px
155 8.046335 6 C s 159 -7.993227 6 C s
73 7.371718 3 C px 130 -5.888379 5 C s
126 -5.620912 5 C s 132 -5.585153 5 C py
Vector 137 Occ=0.000000D+00 E= 7.147232D-01
MO Center= 6.0D-01, 1.0D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.762221 9 C s 131 -11.793181 5 C px
126 9.527747 5 C s 39 -9.294665 2 C s
242 -8.228401 9 C s 72 -7.321728 3 C s
43 -7.045975 2 C s 248 6.430985 9 C py
130 -6.192239 5 C s 155 5.963619 6 C s
Vector 138 Occ=0.000000D+00 E= 7.313560D-01
MO Center= -2.9D-01, -2.0D-01, 7.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.365968 3 C s 126 -14.541745 5 C s
39 -10.392904 2 C s 271 10.248367 10 C s
188 -7.990007 7 C s 217 7.431020 8 C s
14 7.322928 1 O s 184 6.495380 7 C s
130 6.421480 5 C s 213 -5.380174 8 C s
Vector 139 Occ=0.000000D+00 E= 7.421461D-01
MO Center= 5.9D-01, 1.6D-01, -1.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.760426 2 C pz 129 1.663892 5 C pz
42 1.575835 2 C pz 133 -1.450256 5 C pz
71 -1.338933 3 C pz 314 -1.244522 13 H s
304 1.228089 12 H s 313 -1.137697 13 H s
278 1.126402 10 C pz 303 1.119716 12 H s
Vector 140 Occ=0.000000D+00 E= 7.666003D-01
MO Center= 7.4D-02, 6.0D-02, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.250979 2 C pz 71 -1.128615 3 C pz
274 -0.735811 10 C pz 187 -0.637427 7 C pz
158 0.533498 6 C pz 313 -0.515528 13 H s
303 0.491846 12 H s 245 0.451887 9 C pz
340 0.449823 15 H pz 55 0.447326 2 C dxz
Vector 141 Occ=0.000000D+00 E= 7.709576D-01
MO Center= 1.6D+00, 5.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.228450 6 C s 184 -14.016372 7 C s
271 13.832430 10 C s 126 -12.788439 5 C s
213 11.583495 8 C s 242 -11.290203 9 C s
218 -5.328659 8 C px 127 -5.133962 5 C px
214 -4.964092 8 C px 275 -4.944420 10 C s
Vector 142 Occ=0.000000D+00 E= 7.789169D-01
MO Center= 1.4D+00, 2.2D-01, -9.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.896816 9 C s 188 -12.949822 7 C s
39 9.490030 2 C s 215 -8.260020 8 C py
217 7.950379 8 C s 242 -7.723687 9 C s
219 7.620228 8 C py 185 7.577280 7 C px
190 7.158328 7 C py 43 -6.644156 2 C s
Vector 143 Occ=0.000000D+00 E= 7.911449D-01
MO Center= 8.5D-01, 2.0D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.028922 8 C s 72 14.365711 3 C s
130 11.204359 5 C s 39 -11.120237 2 C s
188 -10.057659 7 C s 276 8.978682 10 C px
161 7.626483 6 C py 246 -7.288038 9 C s
275 6.820442 10 C s 160 6.657409 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004316D-01
MO Center= -5.2D-01, -2.1D-01, 9.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.939773 3 C pz 129 -0.919771 5 C pz
133 0.776406 5 C pz 245 -0.673349 9 C pz
274 0.663868 10 C pz 300 -0.619892 11 H pz
42 -0.615764 2 C pz 84 -0.574196 3 C dxz
289 0.548845 10 C dyz 142 0.539316 5 C dxz
Vector 145 Occ=0.000000D+00 E= 8.109123D-01
MO Center= -3.2D-01, 2.7D-02, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.466050 2 C s 39 9.890051 2 C s
217 7.478954 8 C s 74 -6.793676 3 C py
271 6.444970 10 C s 70 5.655388 3 C py
188 5.676078 7 C s 73 -5.578932 3 C px
185 -4.740854 7 C px 276 -4.664103 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513406D-01
MO Center= -3.6D-02, -3.3D-01, 5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.789511 5 C py 272 -8.969307 10 C px
43 8.795397 2 C s 39 8.137842 2 C s
130 -8.062147 5 C s 155 -7.367734 6 C s
14 -5.651087 1 O s 242 5.527986 9 C s
156 5.373054 6 C px 188 4.833911 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663835D-01
MO Center= 7.4D-01, -6.3D-02, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.328811 8 C s 126 19.454804 5 C s
39 18.239722 2 C s 68 -15.316013 3 C s
43 -9.963224 2 C s 276 -9.940190 10 C px
73 -9.008656 3 C px 74 -8.120038 3 C py
160 -7.122157 6 C px 248 -7.055921 9 C py
Vector 148 Occ=0.000000D+00 E= 9.243246D-01
MO Center= 9.9D-02, -4.4D-01, 2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.138968 5 C pz 274 0.974135 10 C pz
86 0.959428 3 C dyz 278 -0.942178 10 C pz
245 -0.835909 9 C pz 129 -0.778954 5 C pz
84 0.681065 3 C dxz 360 0.645484 17 H pz
158 -0.544342 6 C pz 289 0.543938 10 C dyz
Vector 149 Occ=0.000000D+00 E= 9.338522D-01
MO Center= 1.4D+00, 5.1D-01, -9.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.355895 10 C s 155 -9.997912 6 C s
128 7.853397 5 C py 273 7.635286 10 C py
186 -7.479907 7 C py 157 7.322363 6 C py
244 -5.684359 9 C py 242 -5.178391 9 C s
246 -5.101611 9 C s 184 4.984645 7 C s
Vector 150 Occ=0.000000D+00 E= 9.418099D-01
MO Center= -3.6D-01, -2.7D-01, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.558493 5 C py 155 -11.799243 6 C s
271 11.554108 10 C s 70 -7.377783 3 C py
217 -6.353027 8 C s 246 -5.765719 9 C s
72 5.613154 3 C s 101 5.564392 4 O s
131 5.004047 5 C px 39 -4.830263 2 C s
Vector 151 Occ=0.000000D+00 E= 9.431633D-01
MO Center= 7.3D-01, -4.6D-02, -4.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.295607 5 C py 155 -2.870476 6 C s
271 2.820518 10 C s 70 -1.734685 3 C py
217 -1.507689 8 C s 101 1.355682 4 O s
46 1.335174 2 C pz 246 -1.301597 9 C s
72 1.289401 3 C s 304 1.283346 12 H s
Vector 152 Occ=0.000000D+00 E= 9.564631D-01
MO Center= 1.7D-02, 3.2D-02, 4.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.760826 5 C s 246 -11.826047 9 C s
131 10.464722 5 C px 72 9.613487 3 C s
68 -8.051154 3 C s 188 -7.347519 7 C s
127 -7.114943 5 C px 242 -6.368318 9 C s
271 5.483980 10 C s 69 -5.207480 3 C px
Vector 153 Occ=0.000000D+00 E= 9.839146D-01
MO Center= 1.2D-02, -1.7D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.809073 10 C s 213 8.007176 8 C s
242 -6.885618 9 C s 188 -6.779894 7 C s
126 6.385155 5 C s 128 6.169433 5 C py
39 -5.494017 2 C s 214 -5.389229 8 C px
277 -4.891064 10 C py 132 4.409401 5 C py
Vector 154 Occ=0.000000D+00 E= 9.968427D-01
MO Center= -3.6D-01, -7.0D-01, 5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.189213 2 C pz 71 -1.243918 3 C pz
129 0.923521 5 C pz 158 -0.910511 6 C pz
187 0.889700 7 C pz 303 0.882571 12 H s
245 0.875423 9 C pz 313 -0.875542 13 H s
216 -0.854700 8 C pz 86 0.789581 3 C dyz
Vector 155 Occ=0.000000D+00 E= 1.003553D+00
MO Center= 1.7D-01, -2.4D-02, 4.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.431868 5 C px 43 6.329313 2 C s
39 6.195213 2 C s 68 -5.929377 3 C s
242 5.828333 9 C s 132 5.770638 5 C py
213 -5.052827 8 C s 155 -4.633563 6 C s
188 -4.238396 7 C s 276 4.138381 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007740D+00
MO Center= 9.3D-01, 2.6D-01, -5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.899355 5 C pz 158 -1.338905 6 C pz
216 1.268231 8 C pz 287 1.027549 10 C dxz
245 -0.973177 9 C pz 200 -0.935030 7 C dxz
173 0.866712 6 C dyz 55 -0.626142 2 C dxz
71 -0.628978 3 C pz 260 -0.624377 9 C dyz
Vector 157 Occ=0.000000D+00 E= 1.038641D+00
MO Center= 1.1D+00, 1.0D+00, -8.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.689486 2 C s 43 3.504739 2 C s
128 -3.352059 5 C py 70 2.923644 3 C py
127 2.732881 5 C px 155 2.672307 6 C s
271 -2.647228 10 C s 72 2.301299 3 C s
246 -2.305765 9 C s 187 -2.171335 7 C pz
Vector 158 Occ=0.000000D+00 E= 1.038716D+00
MO Center= -1.3D+00, -3.4D-01, 1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.964858 2 C s 43 10.353830 2 C s
128 -9.975851 5 C py 70 8.687434 3 C py
127 8.209105 5 C px 155 7.877615 6 C s
271 -7.903780 10 C s 72 7.197876 3 C s
246 -7.218751 9 C s 73 6.458344 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056777D+00
MO Center= 9.0D-01, -4.0D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.816836 10 C pz 245 1.765583 9 C pz
129 1.418192 5 C pz 216 -1.165911 8 C pz
231 0.927531 8 C dyz 370 0.873735 18 H pz
171 0.772563 6 C dxz 158 -0.746414 6 C pz
142 0.677212 5 C dxz 249 -0.651852 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.074906D+00
MO Center= -4.0D-01, -5.8D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.544882 5 C s 155 -3.409585 6 C s
43 3.329553 2 C s 68 -3.264869 3 C s
39 2.650079 2 C s 213 -2.629776 8 C s
130 -1.879807 5 C s 271 -1.817241 10 C s
42 -1.802781 2 C pz 72 -1.760023 3 C s
Vector 161 Occ=0.000000D+00 E= 1.075107D+00
MO Center= 3.7D-01, 1.3D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.198871 5 C s 155 -9.914468 6 C s
43 9.750746 2 C s 68 -8.785879 3 C s
213 -7.480138 8 C s 39 7.248589 2 C s
130 -5.946592 5 C s 72 -5.531836 3 C s
271 -4.998383 10 C s 159 -4.303239 6 C s
Vector 162 Occ=0.000000D+00 E= 1.078903D+00
MO Center= -8.4D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.964972 5 C s 72 19.796814 3 C s
242 -14.977923 9 C s 246 -14.376766 9 C s
188 -13.212198 7 C s 184 -11.579636 7 C s
213 10.239938 8 C s 155 9.103966 6 C s
271 8.753183 10 C s 161 8.705450 6 C py
Vector 163 Occ=0.000000D+00 E= 1.099933D+00
MO Center= 1.0D+00, -8.4D-02, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.567358 10 C s 155 9.773483 6 C s
128 -8.123052 5 C py 72 6.809060 3 C s
242 6.600616 9 C s 217 -5.315187 8 C s
130 5.001435 5 C s 184 -4.642580 7 C s
157 -4.278091 6 C py 70 4.245570 3 C py
Vector 164 Occ=0.000000D+00 E= 1.105065D+00
MO Center= -7.0D-01, -2.4D-01, 9.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.162758 2 C s 127 11.631474 5 C px
68 10.816765 3 C s 126 -10.044711 5 C s
39 8.989940 2 C s 131 9.009006 5 C px
69 8.384223 3 C px 14 -6.610405 1 O s
271 -5.986664 10 C s 74 4.658549 3 C py
Vector 165 Occ=0.000000D+00 E= 1.106982D+00
MO Center= 4.7D-01, 1.5D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.037555 2 C s 127 1.744853 5 C px
39 1.437530 2 C s 271 -1.430030 10 C s
131 1.414594 5 C px 68 1.379621 3 C s
260 -1.179452 9 C dyz 126 -1.145451 5 C s
75 -1.136129 3 C pz 69 1.067806 3 C px
Vector 166 Occ=0.000000D+00 E= 1.121418D+00
MO Center= -6.8D-01, 4.7D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.713917 10 C s 127 -19.580970 5 C px
155 19.132387 6 C s 68 -16.619414 3 C s
213 16.280444 8 C s 242 -16.244863 9 C s
43 -15.245332 2 C s 184 -13.446322 7 C s
74 -11.839172 3 C py 246 11.827946 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126447D+00
MO Center= -9.7D-01, 3.7D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.091829 3 C pz 100 1.701337 4 O pz
46 -1.583488 2 C pz 104 -1.523297 4 O pz
55 -1.255508 2 C dxz 84 1.149381 3 C dxz
133 -1.107217 5 C pz 314 0.841474 13 H s
304 -0.825130 12 H s 229 0.751319 8 C dxz
Vector 168 Occ=0.000000D+00 E= 1.135655D+00
MO Center= 3.1D-01, 3.6D-02, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.542218 9 C s 126 23.594792 5 C s
155 -23.381317 6 C s 184 23.101804 7 C s
213 -21.089530 8 C s 271 -14.434609 10 C s
217 -10.698742 8 C s 186 -10.498737 7 C py
214 10.317789 8 C px 243 -8.058713 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151539D+00
MO Center= -1.2D+00, -3.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.778695 5 C pz 304 -1.486117 12 H s
46 -1.402373 2 C pz 129 -1.342969 5 C pz
314 1.325399 13 H s 13 -1.206459 1 O pz
43 1.105419 2 C s 100 -1.070645 4 O pz
162 -0.967768 6 C pz 274 0.966060 10 C pz
Vector 170 Occ=0.000000D+00 E= 1.153782D+00
MO Center= -1.2D+00, -6.4D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.881452 2 C s 184 -19.624232 7 C s
213 18.494064 8 C s 155 18.196101 6 C s
242 -16.536147 9 C s 271 15.787459 10 C s
130 -14.421653 5 C s 126 -11.930785 5 C s
127 -8.623965 5 C px 186 8.556623 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162673D+00
MO Center= -1.8D-01, 7.0D-02, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.218745 10 C s 126 -14.988314 5 C s
184 -13.434659 7 C s 68 11.733324 3 C s
155 10.784542 6 C s 242 -10.375213 9 C s
213 9.147092 8 C s 273 8.258773 10 C py
217 -8.109463 8 C s 188 7.244663 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175113D+00
MO Center= 1.0D+00, -3.6D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.764041 8 C s 43 -10.821323 2 C s
276 -8.223718 10 C px 74 -7.852480 3 C py
73 -7.077773 3 C px 275 -7.031228 10 C s
155 -6.975656 6 C s 72 -6.597458 3 C s
242 5.934936 9 C s 184 -5.411175 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179492D+00
MO Center= -8.2D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.060498 5 C s 271 -18.614690 10 C s
184 16.377774 7 C s 155 -14.331459 6 C s
213 -14.367604 8 C s 39 -12.729603 2 C s
127 10.406589 5 C px 242 10.046907 9 C s
273 -9.019680 10 C py 186 -6.427091 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203456D+00
MO Center= 3.2D-01, 4.6D-01, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.978108 7 C s 271 -17.052167 10 C s
127 13.034622 5 C px 130 12.796883 5 C s
68 12.702716 3 C s 242 12.708958 9 C s
155 -11.548285 6 C s 188 -10.833738 7 C s
156 -9.597161 6 C px 72 8.530765 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219933D+00
MO Center= -1.5D+00, -9.5D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.008068 2 C pz 57 2.375491 2 C dyz
314 -2.050529 13 H s 304 2.021207 12 H s
13 1.559850 1 O pz 302 -1.269518 12 H s
312 1.257237 13 H s 75 -1.158412 3 C pz
17 -1.101150 1 O pz 303 1.074204 12 H s
Vector 176 Occ=0.000000D+00 E= 1.222026D+00
MO Center= -6.3D-02, 4.1D-01, 5.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.878081 9 C s 155 10.555487 6 C s
217 -9.038280 8 C s 130 -8.860695 5 C s
126 8.117465 5 C s 68 -7.938603 3 C s
184 7.910513 7 C s 128 -7.324955 5 C py
213 -7.111516 8 C s 219 6.969885 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225133D+00
MO Center= 4.2D-01, -7.6D-02, -7.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.871319 8 C s 126 -18.035681 5 C s
242 -10.751497 9 C s 43 10.667084 2 C s
244 -7.721584 9 C py 184 -6.926851 7 C s
214 -6.610280 8 C px 155 6.151868 6 C s
186 5.404190 7 C py 271 5.408393 10 C s
Vector 178 Occ=0.000000D+00 E= 1.246539D+00
MO Center= -3.6D-01, -5.5D-01, 7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.537489 2 C dxz 42 1.509048 2 C pz
57 1.442244 2 C dyz 200 -1.397223 7 C dxz
287 -1.175102 10 C dxz 86 0.989944 3 C dyz
46 -0.873098 2 C pz 231 0.849904 8 C dyz
84 0.638299 3 C dxz 144 0.578046 5 C dyz
Vector 179 Occ=0.000000D+00 E= 1.254928D+00
MO Center= 7.4D-02, -1.5D-02, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.777635 2 C s 246 8.378202 9 C s
68 7.885943 3 C s 159 -6.704505 6 C s
72 -6.658730 3 C s 189 -6.660957 7 C px
217 6.385788 8 C s 219 6.090597 8 C py
242 -5.989907 9 C s 74 5.790077 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258262D+00
MO Center= -2.7D-01, -7.7D-02, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.001412 8 C s 43 8.271375 2 C s
184 -8.304439 7 C s 39 7.970575 2 C s
68 7.809995 3 C s 275 -6.658074 10 C s
131 6.392831 5 C px 159 -5.674267 6 C s
242 -5.623465 9 C s 156 4.811637 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286824D+00
MO Center= 7.4D-01, 2.2D-01, -2.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.952206 5 C s 43 10.809497 2 C s
217 -9.634375 8 C s 271 -8.588554 10 C s
68 -7.834302 3 C s 74 7.038499 3 C py
246 -6.946391 9 C s 242 6.756971 9 C s
73 6.133277 3 C px 188 5.932792 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290097D+00
MO Center= 6.7D-01, 6.6D-02, -2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.605152 2 C pz 42 1.470842 2 C pz
144 1.461536 5 C dyz 231 1.413339 8 C dyz
171 1.341453 6 C dxz 260 1.268504 9 C dyz
314 1.264505 13 H s 304 -1.200964 12 H s
258 1.193117 9 C dxz 302 1.105317 12 H s
Vector 183 Occ=0.000000D+00 E= 1.300241D+00
MO Center= 3.4D-01, 3.6D-01, 1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.680435 5 C s 271 -17.538948 10 C s
68 14.016391 3 C s 217 -12.513820 8 C s
155 -9.665844 6 C s 159 9.296730 6 C s
242 6.892433 9 C s 275 6.914631 10 C s
127 6.410176 5 C px 273 -6.386299 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316370D+00
MO Center= 1.1D+00, 5.7D-02, -6.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.659347 2 C s 43 6.467212 2 C s
97 -6.485530 4 O s 70 4.943116 3 C py
242 -4.340502 9 C s 128 -3.979287 5 C py
217 3.882578 8 C s 69 -3.548015 3 C px
68 -3.451010 3 C s 159 -3.208409 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333857D+00
MO Center= 1.6D-01, 2.1D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.313279 2 C pz 55 1.572901 2 C dxz
231 -1.474640 8 C dyz 86 1.344107 3 C dyz
173 1.319071 6 C dyz 71 -1.231378 3 C pz
200 1.217184 7 C dxz 287 1.213544 10 C dxz
312 -1.112088 13 H s 129 1.058309 5 C pz
Vector 186 Occ=0.000000D+00 E= 1.336247D+00
MO Center= 1.7D+00, 1.4D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.606010 5 C s 242 11.210080 9 C s
246 -8.987364 9 C s 271 -8.783245 10 C s
72 8.521778 3 C s 131 8.529901 5 C px
189 4.354934 7 C px 277 -4.200516 10 C py
188 -4.142410 7 C s 155 -3.600531 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339455D+00
MO Center= 8.7D-01, 4.3D-01, -4.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.204538 9 C s 242 -10.142824 9 C s
215 -9.240945 8 C py 188 -9.164453 7 C s
271 -8.683851 10 C s 43 -7.626366 2 C s
217 6.894624 8 C s 244 -6.694376 9 C py
68 6.552407 3 C s 73 -6.066892 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347481D+00
MO Center= 8.1D-01, 1.2D-01, -3.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.106825 2 C s 155 -11.487194 6 C s
242 -11.204004 9 C s 217 -10.549400 8 C s
271 9.417942 10 C s 213 9.130467 8 C s
131 8.718493 5 C px 72 8.137764 3 C s
276 7.998039 10 C px 246 -6.861931 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362552D+00
MO Center= 9.2D-01, 4.1D-01, -5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.117581 6 C s 184 -12.967262 7 C s
43 11.087215 2 C s 242 10.641578 9 C s
185 10.118714 7 C px 272 -8.893592 10 C px
156 8.448968 6 C px 243 -8.217952 9 C px
215 -7.479578 8 C py 126 -7.242889 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373806D+00
MO Center= 1.2D+00, 3.6D-01, -7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.103456 10 C dyz 202 1.918447 7 C dyz
42 1.392550 2 C pz 171 1.321330 6 C dxz
200 1.278022 7 C dxz 258 -1.152552 9 C dxz
142 0.967661 5 C dxz 302 0.946954 12 H s
312 -0.929585 13 H s 229 -0.819030 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383168D+00
MO Center= 9.8D-01, 2.1D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 2.070846 8 C dxz 142 -1.707058 5 C dxz
258 -1.522535 9 C dxz 84 -1.125213 3 C dxz
260 1.092994 9 C dyz 173 -1.047735 6 C dyz
55 1.016476 2 C dxz 71 -0.943393 3 C pz
144 -0.946461 5 C dyz 42 0.932139 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.384049D+00
MO Center= 9.9D-01, 2.3D-01, -5.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.915078 7 C s 242 8.799685 9 C s
217 8.586660 8 C s 126 -7.297464 5 C s
213 -6.840949 8 C s 214 5.068782 8 C px
246 -4.559926 9 C s 275 -4.454572 10 C s
271 -4.387533 10 C s 130 3.978594 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400049D+00
MO Center= 4.1D-01, 4.3D-01, 4.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.865223 5 C s 155 -8.891041 6 C s
213 -8.736596 8 C s 188 -7.411636 7 C s
68 -7.365678 3 C s 271 6.966363 10 C s
157 6.202769 6 C py 186 -4.689536 7 C py
247 4.157002 9 C px 70 3.743887 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408232D+00
MO Center= 3.7D-01, 1.1D-01, 7.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.112559 7 C s 155 -8.199590 6 C s
246 8.195624 9 C s 97 -7.066750 4 O s
69 -6.811684 3 C px 68 6.727675 3 C s
242 6.440190 9 C s 213 -6.370975 8 C s
219 5.665073 8 C py 189 -5.073604 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417394D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.986220 8 C s 184 -16.576346 7 C s
271 15.444553 10 C s 242 -14.955506 9 C s
246 7.425936 9 C s 128 6.337387 5 C py
161 -6.314357 6 C py 72 -6.022995 3 C s
214 -5.942393 8 C px 244 -5.886498 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428556D+00
MO Center= -2.3D-01, -2.4D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.686176 6 C s 43 13.012242 2 C s
242 -9.163725 9 C s 130 -8.859901 5 C s
213 8.868798 8 C s 70 7.520860 3 C py
97 -6.684495 4 O s 184 -6.644332 7 C s
74 6.378680 3 C py 73 6.179893 3 C px
Vector 197 Occ=0.000000D+00 E= 1.435794D+00
MO Center= -1.4D+00, -1.7D+00, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.279537 2 C pz 302 3.382165 12 H s
312 -3.368426 13 H s 313 -2.948712 13 H s
303 2.914431 12 H s 57 -2.604392 2 C dyz
55 2.324068 2 C dxz 38 2.015186 2 C pz
310 1.794125 12 H pz 320 1.608725 13 H pz
Vector 198 Occ=0.000000D+00 E= 1.438703D+00
MO Center= 1.2D-02, 9.4D-02, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.256178 5 C py 157 12.932182 6 C py
155 -12.853459 6 C s 272 -11.883410 10 C px
184 9.195599 7 C s 185 8.605770 7 C px
215 -8.531688 8 C py 243 -7.507032 9 C px
126 7.017680 5 C s 156 6.811180 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487164D+00
MO Center= 6.5D-01, -1.5D-01, -2.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.451126 5 C s 271 -17.110472 10 C s
155 -14.138018 6 C s 68 -11.626104 3 C s
184 10.454160 7 C s 242 10.478545 9 C s
217 -8.347670 8 C s 273 -6.988783 10 C py
130 -5.978552 5 C s 275 5.788023 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494197D+00
MO Center= -2.2D-01, -2.5D-01, 6.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.698360 10 C s 130 13.173928 5 C s
126 -12.688201 5 C s 188 -11.911117 7 C s
242 -10.978466 9 C s 155 10.831680 6 C s
213 10.562755 8 C s 217 10.312871 8 C s
68 8.508199 3 C s 131 8.056055 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511227D+00
MO Center= -1.2D+00, -1.2D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.076807 5 C s 39 15.021828 2 C s
43 14.749203 2 C s 271 -11.471837 10 C s
155 -10.324918 6 C s 184 9.771789 7 C s
217 9.143928 8 C s 242 8.207967 9 C s
68 -7.841804 3 C s 213 -6.171854 8 C s
Vector 202 Occ=0.000000D+00 E= 1.531808D+00
MO Center= 6.1D-02, 4.4D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.326918 7 C s 155 11.925917 6 C s
184 -11.859128 7 C s 213 8.518568 8 C s
246 -8.520608 9 C s 190 -6.806179 7 C py
248 -6.496177 9 C py 277 6.030039 10 C py
132 -5.607168 5 C py 159 5.536691 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537181D+00
MO Center= 1.9D+00, 3.8D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.510954 8 C s 130 25.536132 5 C s
275 -16.326721 10 C s 159 -14.939293 6 C s
188 -13.072573 7 C s 131 12.847718 5 C px
246 -12.628497 9 C s 218 -12.265874 8 C px
213 -10.944246 8 C s 248 -9.602529 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544637D+00
MO Center= -5.2D-02, -7.0D-01, 4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.225413 9 C s 271 -13.646803 10 C s
213 -12.176252 8 C s 155 -12.106139 6 C s
126 10.490111 5 C s 184 8.795851 7 C s
128 7.524450 5 C py 39 6.691780 2 C s
97 5.778261 4 O s 70 -5.332071 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567527D+00
MO Center= 1.2D+00, 5.5D-01, -8.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.228994 7 C dyz 229 -2.177383 8 C dxz
289 2.139795 10 C dyz 260 -2.019469 9 C dyz
142 -1.959485 5 C dxz 171 1.808346 6 C dxz
133 1.600168 5 C pz 278 -1.462841 10 C pz
162 -1.445588 6 C pz 191 1.398988 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.574736D+00
MO Center= 6.7D-01, 3.9D-01, -1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.638216 6 C s 43 15.263498 2 C s
246 -12.888776 9 C s 184 -11.406855 7 C s
188 10.405755 7 C s 190 -10.039003 7 C py
74 9.678296 3 C py 271 -9.249237 10 C s
217 -8.541891 8 C s 161 8.223078 6 C py
Vector 207 Occ=0.000000D+00 E= 1.602122D+00
MO Center= -8.6D-01, -6.9D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.866564 2 C s 271 12.444770 10 C s
128 10.684625 5 C py 126 -10.448987 5 C s
131 9.343778 5 C px 73 7.259934 3 C px
159 -6.772864 6 C s 272 -6.070970 10 C px
74 5.813422 3 C py 246 -5.241810 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604307D+00
MO Center= 1.1D+00, 4.1D-01, -4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.182214 2 C s 144 3.053757 5 C dyz
287 -2.785347 10 C dxz 231 -2.397817 8 C dyz
173 2.303383 6 C dyz 200 2.269719 7 C dxz
258 -2.084635 9 C dxz 271 2.082284 10 C s
128 1.859053 5 C py 126 -1.779676 5 C s
Vector 209 Occ=0.000000D+00 E= 1.643401D+00
MO Center= -1.6D+00, -8.5D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.677972 2 C s 68 -12.875994 3 C s
126 12.802065 5 C s 217 10.897910 8 C s
35 -8.134960 2 C s 130 7.430855 5 C s
43 -6.333445 2 C s 155 -6.235960 6 C s
97 -6.056508 4 O s 58 -5.931688 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694466D+00
MO Center= 3.1D-01, 5.6D-02, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.418755 2 C s 126 -6.342670 5 C s
188 -5.271395 7 C s 130 4.695677 5 C s
218 -4.486597 8 C px 277 -4.387227 10 C py
155 4.252863 6 C s 69 3.998418 3 C px
72 3.669881 3 C s 159 -3.617396 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702682D+00
MO Center= 7.7D-02, 1.3D-01, 3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.619481 5 C s 43 -12.380063 2 C s
130 8.010705 5 C s 68 -7.952612 3 C s
69 -7.333437 3 C px 271 -7.105688 10 C s
155 -7.018404 6 C s 184 6.827668 7 C s
242 6.003595 9 C s 213 -5.881849 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742403D+00
MO Center= 1.3D+00, 4.1D-01, -8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.873889 7 C s 246 3.714058 9 C s
39 3.588735 2 C s 219 3.560259 8 C py
247 3.100647 9 C px 43 2.938892 2 C s
242 2.839856 9 C s 352 -2.848254 17 H s
189 -2.820705 7 C px 362 -2.830280 18 H s
Vector 213 Occ=0.000000D+00 E= 1.783629D+00
MO Center= 1.4D-01, -4.9D-01, 3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.328607 2 C s 271 -10.602791 10 C s
127 6.305433 5 C px 126 6.070859 5 C s
242 5.748551 9 C s 128 -5.209537 5 C py
70 4.908431 3 C py 273 -4.784650 10 C py
68 -3.560289 3 C s 35 -3.284139 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800653D+00
MO Center= -2.0D+00, -1.5D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.733186 5 C dxz 86 1.376523 3 C dyz
84 1.270346 3 C dxz 113 -1.198795 4 O dxz
289 -1.137763 10 C dyz 57 1.037246 2 C dyz
28 0.982714 1 O dyz 171 -0.766618 6 C dxz
115 -0.750549 4 O dyz 260 0.595294 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.877021D+00
MO Center= 1.5D+00, 7.5D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.501278 2 C s 43 4.896342 2 C s
246 -4.577414 9 C s 185 3.866956 7 C px
215 -3.790508 8 C py 128 3.616585 5 C py
199 3.447870 7 C dxy 69 3.360818 3 C px
131 3.253717 5 C px 141 -3.267349 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.895849D+00
MO Center= -2.2D+00, -8.6D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.559766 2 C dyz 84 1.782777 3 C dxz
142 1.541516 5 C dxz 302 -1.487917 12 H s
312 1.490933 13 H s 28 -1.385793 1 O dyz
115 -1.013477 4 O dyz 86 0.969200 3 C dyz
42 -0.948225 2 C pz 304 0.931193 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924485D+00
MO Center= -6.1D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.664456 2 C s 155 -8.207828 6 C s
184 7.064150 7 C s 170 -5.527626 6 C dxy
127 4.873988 5 C px 213 -4.662725 8 C s
156 -3.872635 6 C px 199 -3.869007 7 C dxy
35 -3.812691 2 C s 69 3.821265 3 C px
Vector 218 Occ=0.000000D+00 E= 1.964020D+00
MO Center= -2.2D+00, -7.3D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.728174 2 C dxz 86 -1.288568 3 C dyz
26 1.157615 1 O dxz 28 1.070958 1 O dyz
144 1.060180 5 C dyz 13 0.961990 1 O pz
57 -0.920887 2 C dyz 115 -0.912123 4 O dyz
113 0.904222 4 O dxz 100 0.661787 4 O pz
Vector 219 Occ=0.000000D+00 E= 1.982490D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.528109 8 C s 213 6.445415 8 C s
242 -4.520650 9 C s 257 -4.078897 9 C dxy
228 -3.975314 8 C dxy 244 -3.129583 9 C py
275 -3.119904 10 C s 230 2.849786 8 C dyy
72 -2.812857 3 C s 155 -2.388474 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999411D+00
MO Center= 1.9D+00, 7.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.208383 7 C s 39 -4.489458 2 C s
43 -4.317309 2 C s 198 3.535502 7 C dxx
286 -3.441922 10 C dxy 213 -3.415351 8 C s
155 -3.348324 6 C s 159 3.038212 6 C s
217 -3.022530 8 C s 230 -2.841144 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.038171D+00
MO Center= 9.0D-01, 1.4D-01, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.859655 9 C s 184 7.953078 7 C s
213 -7.415470 8 C s 271 -7.144592 10 C s
155 -6.870192 6 C s 126 5.350446 5 C s
257 5.289093 9 C dxy 286 4.818186 10 C dxy
127 4.287947 5 C px 214 3.951071 8 C px
Vector 222 Occ=0.000000D+00 E= 2.095988D+00
MO Center= 3.3D-01, 1.5D-01, 1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.628823 9 C s 213 -6.965966 8 C s
267 -6.832926 10 C s 184 6.695184 7 C s
39 -6.637455 2 C s 68 6.464630 3 C s
140 6.419547 5 C dxx 151 -6.015537 6 C s
169 -5.993127 6 C dxx 217 -5.711962 8 C s
Vector 223 Occ=0.000000D+00 E= 2.142638D+00
MO Center= -1.2D+00, -3.4D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.451748 5 C dxy 43 -4.761526 2 C s
83 4.169927 3 C dxy 170 3.398877 6 C dxy
69 -3.298278 3 C px 362 3.259488 18 H s
292 -2.831868 11 H s 288 -2.813550 10 C dyy
246 2.508991 9 C s 151 -2.307359 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155107D+00
MO Center= -2.2D+00, -8.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.944435 2 C dxz 84 -1.691471 3 C dxz
26 1.619402 1 O dxz 86 1.596980 3 C dyz
302 1.558709 12 H s 312 -1.565371 13 H s
115 1.087667 4 O dyz 113 -0.991136 4 O dxz
100 -0.961221 4 O pz 144 -0.874396 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211016D+00
MO Center= 2.7D-02, -1.8D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.771567 6 C dxy 155 7.348537 6 C s
126 -6.865265 5 C s 184 -5.947339 7 C s
143 -5.630547 5 C dyy 322 5.543537 14 H s
43 -5.109781 2 C s 285 5.129508 10 C dxx
271 4.985259 10 C s 10 -4.658558 1 O s
Vector 226 Occ=0.000000D+00 E= 2.233626D+00
MO Center= -1.8D+00, -9.5D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.820265 2 C s 130 -7.545229 5 C s
217 -5.654048 8 C s 10 -5.574709 1 O s
74 5.429828 3 C py 288 4.622546 10 C dyy
362 -4.636355 18 H s 271 -4.428929 10 C s
140 -4.080721 5 C dxx 170 -4.089424 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288623D+00
MO Center= 8.0D-01, 5.4D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.686570 7 C dyy 332 -11.298051 15 H s
184 -9.222062 7 C s 227 -8.781254 8 C dxx
180 8.320316 7 C s 342 8.145623 16 H s
322 7.527878 14 H s 170 7.023478 6 C dxy
213 6.690258 8 C s 209 -5.997920 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306326D+00
MO Center= 9.6D-01, -1.8D-01, -5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.393172 9 C dxy 352 13.477583 17 H s
242 12.593802 9 C s 213 -12.478347 8 C s
227 12.143673 8 C dxx 342 -12.111008 16 H s
362 -9.121584 18 H s 288 8.697508 10 C dyy
238 -8.437858 9 C s 271 -8.264792 10 C s
Vector 229 Occ=0.000000D+00 E= 2.368022D+00
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.238456 8 C s 217 -7.250156 8 C s
170 6.755963 6 C dxy 257 -6.507170 9 C dxy
39 -6.469433 2 C s 332 -6.430739 15 H s
126 -6.357138 5 C s 201 6.320228 7 C dyy
184 -6.142701 7 C s 342 6.130526 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432534D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.816022 1 O s 39 -7.257297 2 C s
292 -6.373412 11 H s 271 6.310190 10 C s
257 -5.569720 9 C dxy 352 -4.778439 17 H s
288 -4.614264 10 C dyy 362 4.432747 18 H s
70 -4.390658 3 C py 83 -4.263204 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603133D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.642075 4 O s 70 -6.585614 3 C py
271 5.515529 10 C s 128 5.015947 5 C py
101 4.622654 4 O s 69 4.583802 3 C px
98 4.360231 4 O px 68 -4.067443 3 C s
99 -3.337973 4 O py 64 -3.017925 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611221D+00
MO Center= 4.3D-01, -9.0D-02, -1.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.518148 12 H s 312 -1.525458 13 H s
42 1.067584 2 C pz 133 0.745402 5 C pz
97 0.677193 4 O s 125 0.659587 5 C pz
121 -0.583849 5 C pz 301 -0.584228 12 H s
311 0.574875 13 H s 154 0.557112 6 C pz
Vector 233 Occ=0.000000D+00 E= 2.633515D+00
MO Center= -1.4D+00, 3.6D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.460400 2 C s 74 8.416455 3 C py
141 -6.063686 5 C dxy 97 -5.832076 4 O s
170 -5.849075 6 C dxy 73 5.557455 3 C px
130 -4.994913 5 C s 322 -4.651649 14 H s
82 4.349747 3 C dxx 332 4.369421 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656651D+00
MO Center= 4.4D-01, -3.5D-01, -8.1D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.829728 13 H s 302 1.786013 12 H s
46 -1.389984 2 C pz 42 1.205646 2 C pz
304 -1.070632 12 H s 314 1.066081 13 H s
311 0.701986 13 H s 301 -0.695534 12 H s
183 -0.645124 7 C pz 38 0.605387 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.771946D+00
MO Center= -1.5D+00, -7.3D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.571742 8 C s 246 -6.318161 9 C s
72 6.191589 3 C s 276 4.830424 10 C px
130 3.881059 5 C s 160 3.591155 6 C px
131 3.481939 5 C px 188 -3.415737 7 C s
73 3.283505 3 C px 161 3.283249 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782450D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181513 7 C pz 241 -1.181858 9 C pz
179 -0.875587 7 C pz 237 0.875745 9 C pz
231 -0.712910 8 C dyz 287 0.413764 10 C dxz
144 -0.370082 5 C dyz 171 -0.362523 6 C dxz
154 0.340411 6 C pz 187 -0.327045 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790388D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375965 8 C pz 208 -1.008676 8 C pz
270 -0.760100 10 C pz 154 -0.711127 6 C pz
46 -0.570213 2 C pz 266 0.559162 10 C pz
200 -0.542026 7 C dxz 304 -0.540504 12 H s
314 0.534436 13 H s 150 0.524170 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817320D+00
MO Center= 1.4D+00, 4.0D-01, -9.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.205564 2 C s 68 5.087374 3 C s
127 4.683545 5 C px 126 -4.484404 5 C s
352 -3.809116 17 H s 332 -3.212956 15 H s
131 3.105025 5 C px 69 3.065056 3 C px
246 -2.535414 9 C s 39 2.164611 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826799D+00
MO Center= -1.8D-01, -4.0D-01, 5.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.104675 3 C pz 57 -0.866987 2 C dyz
84 -0.843542 3 C dxz 270 0.810337 10 C pz
63 -0.728494 3 C pz 125 0.724405 5 C pz
302 -0.694572 12 H s 312 0.658837 13 H s
314 -0.617010 13 H s 266 -0.595384 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855763D+00
MO Center= 4.2D-01, 3.4D-01, 3.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.099545 6 C pz 270 -0.870177 10 C pz
84 -0.843548 3 C dxz 144 -0.825928 5 C dyz
302 -0.800764 12 H s 312 0.804360 13 H s
150 -0.779296 6 C pz 75 -0.681042 3 C pz
133 0.675532 5 C pz 46 0.668109 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895545D+00
MO Center= 1.1D+00, 3.5D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.152737 7 C s 43 3.801418 2 C s
362 -3.617538 18 H s 322 3.100154 14 H s
332 3.002142 15 H s 246 -2.687044 9 C s
352 -2.551514 17 H s 273 -2.246408 10 C py
130 -2.006205 5 C s 219 -1.810697 8 C py
Vector 242 Occ=0.000000D+00 E= 2.901932D+00
MO Center= 2.1D-01, 2.6D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202163 3 C pz 125 -0.978981 5 C pz
63 -0.808641 3 C pz 71 -0.685885 3 C pz
121 0.682361 5 C pz 42 0.610334 2 C pz
302 0.587895 12 H s 312 -0.572730 13 H s
129 0.553658 5 C pz 133 -0.486475 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987397D+00
MO Center= 1.2D+00, 3.7D-01, -7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.523994 2 C s 271 -4.495079 10 C s
342 4.437699 16 H s 126 3.760821 5 C s
213 3.779523 8 C s 214 -3.769471 8 C px
127 3.616696 5 C px 273 -3.476421 10 C py
155 -3.264089 6 C s 217 3.186530 8 C s
Vector 244 Occ=0.000000D+00 E= 3.011151D+00
MO Center= 7.1D-01, 1.3D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.118170 10 C s 43 -4.318266 2 C s
242 -4.312554 9 C s 97 3.299703 4 O s
352 -2.507355 17 H s 68 -2.403795 3 C s
288 -2.354806 10 C dyy 213 2.259743 8 C s
362 2.189941 18 H s 140 2.024401 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054917D+00
MO Center= 1.0D+00, 3.6D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.233144 2 C pz 312 -1.019916 13 H s
302 0.995386 12 H s 71 -0.796207 3 C pz
67 0.700249 3 C pz 254 0.589720 9 C dyz
165 0.581395 6 C dxz 223 -0.577019 8 C dxz
196 -0.560103 7 C dyz 171 -0.546266 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057282D+00
MO Center= 1.1D+00, 2.7D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.759464 10 C dxz 252 -0.679238 9 C dxz
194 0.659222 7 C dxz 225 0.658912 8 C dyz
144 -0.588925 5 C dyz 138 0.562335 5 C dyz
167 -0.536707 6 C dyz 165 -0.481737 6 C dxz
55 0.441574 2 C dxz 200 -0.392840 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063246D+00
MO Center= 1.1D+00, 4.2D-01, -6.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.047718 6 C s 184 -5.620288 7 C s
242 4.940318 9 C s 322 4.465022 14 H s
332 -3.933508 15 H s 186 3.816262 7 C py
352 3.560604 17 H s 157 -3.264211 6 C py
271 -3.115425 10 C s 97 3.085013 4 O s
Vector 248 Occ=0.000000D+00 E= 3.068269D+00
MO Center= 9.2D-02, -9.9D-02, 3.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.803341 6 C s 68 2.635433 3 C s
126 2.434798 5 C s 362 -2.367894 18 H s
127 2.306684 5 C px 288 2.204967 10 C dyy
140 -2.004078 5 C dxx 267 1.982599 10 C s
85 1.840767 3 C dyy 73 -1.749537 3 C px
Vector 249 Occ=0.000000D+00 E= 3.108089D+00
MO Center= -3.5D-01, -4.9D-02, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.645221 2 C s 97 4.324760 4 O s
213 3.616868 8 C s 39 3.406955 2 C s
342 3.123241 16 H s 74 2.951712 3 C py
352 -2.918399 17 H s 101 -2.744531 4 O s
214 -2.685160 8 C px 159 -2.596336 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130841D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926364 5 C pz 212 -0.887697 8 C pz
270 -0.851609 10 C pz 241 0.831227 9 C pz
183 0.819132 7 C pz 202 -0.813912 7 C dyz
154 -0.783239 6 C pz 289 -0.760949 10 C dyz
229 0.694272 8 C dxz 260 0.670489 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169535D+00
MO Center= 7.4D-01, 1.7D-01, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.566341 10 C s 184 -4.018947 7 C s
127 -3.785761 5 C px 43 3.314272 2 C s
242 -3.236222 9 C s 69 -3.192299 3 C px
10 2.630861 1 O s 39 -2.536039 2 C s
130 -2.356268 5 C s 155 2.125209 6 C s
Vector 252 Occ=0.000000D+00 E= 3.185147D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.785867 2 C dyz 302 -1.709110 12 H s
312 1.710004 13 H s 42 -1.227573 2 C pz
51 -1.132932 2 C dyz 55 -0.859120 2 C dxz
46 0.827501 2 C pz 49 0.658667 2 C dxz
303 0.509505 12 H s 313 -0.511127 13 H s
Vector 253 Occ=0.000000D+00 E= 3.206017D+00
MO Center= -3.9D-01, -2.3D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.587772 2 C s 10 6.077907 1 O s
39 -4.230271 2 C s 14 -4.084256 1 O s
217 -3.842867 8 C s 155 -3.071410 6 C s
130 -2.235221 5 C s 213 -2.095044 8 C s
275 2.065596 10 C s 74 2.050813 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230788D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.602481 4 O s 10 -3.188367 1 O s
213 -3.155151 8 C s 101 -2.696556 4 O s
116 -2.523626 4 O dzz 114 -2.392708 4 O dyy
111 -2.352061 4 O dxx 155 -2.352243 6 C s
72 2.311119 3 C s 69 2.075683 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273760D+00
MO Center= 1.5D+00, 4.8D-01, -1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.856965 8 C s 271 1.839488 10 C s
126 -1.396411 5 C s 242 -1.220384 9 C s
184 -1.138788 7 C s 97 -1.081314 4 O s
213 0.982808 8 C s 275 -0.900624 10 C s
288 -0.821886 10 C dyy 196 0.803088 7 C dyz
Vector 256 Occ=0.000000D+00 E= 3.274546D+00
MO Center= 7.2D-01, 2.3D-01, -2.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.814695 8 C s 271 5.389463 10 C s
126 -4.004228 5 C s 242 -3.859403 9 C s
184 -3.737905 7 C s 97 -3.110222 4 O s
213 2.778489 8 C s 275 -2.788154 10 C s
288 -2.399313 10 C dyy 362 2.260511 18 H s
Vector 257 Occ=0.000000D+00 E= 3.289025D+00
MO Center= 1.5D+00, 8.4D-02, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.768296 2 C s 184 -4.972702 7 C s
130 4.171539 5 C s 242 -3.717070 9 C s
217 3.590876 8 C s 126 3.521161 5 C s
10 -2.977175 1 O s 127 2.568443 5 C px
272 2.501042 10 C px 246 -2.432279 9 C s
Vector 258 Occ=0.000000D+00 E= 3.290260D+00
MO Center= 1.6D+00, 4.2D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.460067 2 C s 184 -1.222666 7 C s
130 1.023264 5 C s 126 0.911963 5 C s
242 -0.876364 9 C s 217 0.847927 8 C s
229 -0.835340 8 C dxz 223 0.812740 8 C dxz
10 -0.761605 1 O s 127 0.663628 5 C px
Vector 259 Occ=0.000000D+00 E= 3.314030D+00
MO Center= 6.4D-01, 3.0D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.902705 3 C dyz 138 0.866111 5 C dyz
225 -0.841438 8 C dyz 57 0.659076 2 C dyz
167 -0.640889 6 C dyz 173 0.610002 6 C dyz
289 0.573914 10 C dyz 144 -0.560571 5 C dyz
202 -0.519670 7 C dyz 260 -0.476490 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323597D+00
MO Center= 4.4D-01, 7.8D-02, 9.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.252186 1 O s 242 -5.161506 9 C s
126 3.580662 5 C s 39 -3.408956 2 C s
184 3.067753 7 C s 70 -2.970797 3 C py
246 2.976188 9 C s 14 -2.854842 1 O s
215 -2.297847 8 C py 69 -2.242543 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355157D+00
MO Center= 5.3D-01, 1.4D-01, -8.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.074588 3 C dxz 84 -0.799633 3 C dxz
194 -0.779577 7 C dxz 281 0.716942 10 C dxz
42 -0.643195 2 C pz 136 -0.644820 5 C dxz
252 -0.602840 9 C dxz 283 -0.600702 10 C dyz
287 -0.543421 10 C dxz 142 0.528870 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364364D+00
MO Center= 1.1D+00, 1.9D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.234336 1 O s 43 2.830993 2 C s
155 -2.177787 6 C s 131 2.145855 5 C px
14 -1.539769 1 O s 247 1.463950 9 C px
40 1.377631 2 C px 332 1.206271 15 H s
72 1.174823 3 C s 186 -1.176797 7 C py
Vector 263 Occ=0.000000D+00 E= 3.377599D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.503170 10 C s 155 -6.719411 6 C s
128 5.470363 5 C py 188 3.825647 7 C s
157 3.750827 6 C py 273 3.423125 10 C py
186 -3.074784 7 C py 246 -3.017307 9 C s
190 -2.810525 7 C py 243 2.690677 9 C px
Vector 264 Occ=0.000000D+00 E= 3.399184D+00
MO Center= -4.9D-01, -1.9D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.411658 10 C s 217 -1.187349 8 C s
130 -1.103908 5 C s 57 -0.975043 2 C dyz
80 -0.973708 3 C dyz 167 -0.914551 6 C dyz
55 -0.899150 2 C dxz 131 -0.880482 5 C px
127 -0.820061 5 C px 49 0.779075 2 C dxz
Vector 265 Occ=0.000000D+00 E= 3.399642D+00
MO Center= 1.2D+00, 1.6D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.656175 10 C s 217 -5.196061 8 C s
130 -4.916631 5 C s 131 -4.398360 5 C px
127 -3.667150 5 C px 242 -3.530511 9 C s
39 -2.945969 2 C s 155 2.845620 6 C s
273 2.817260 10 C py 246 2.687295 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403208D+00
MO Center= 1.4D+00, 4.3D-01, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.783897 5 C s 217 3.753488 8 C s
43 -3.378856 2 C s 213 -3.382059 8 C s
127 3.322574 5 C px 273 -3.245351 10 C py
218 -3.080369 8 C px 130 3.048001 5 C s
342 2.676608 16 H s 322 -2.553414 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438094D+00
MO Center= 9.7D-02, 6.8D-02, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.709588 9 C s 213 -4.166423 8 C s
43 3.818503 2 C s 130 -3.510257 5 C s
10 3.362171 1 O s 244 2.686237 9 C py
362 -2.652253 18 H s 161 -2.206788 6 C py
312 -2.154085 13 H s 156 2.142445 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453714D+00
MO Center= -5.6D-02, -2.2D-01, 5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.159598 3 C dyz 78 1.142467 3 C dxz
84 -1.134980 3 C dxz 42 -1.018317 2 C pz
129 1.023180 5 C pz 38 -0.829498 2 C pz
283 0.793912 10 C dyz 80 0.753988 3 C dyz
302 -0.754765 12 H s 312 0.727684 13 H s
Vector 269 Occ=0.000000D+00 E= 3.466416D+00
MO Center= -4.1D-01, -7.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.419674 8 C s 43 -7.098525 2 C s
39 -6.583371 2 C s 68 6.048121 3 C s
130 5.614744 5 C s 155 -3.979349 6 C s
276 -3.691705 10 C px 70 -3.557927 3 C py
188 -3.462454 7 C s 41 -3.029247 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493109D+00
MO Center= 9.2D-01, -4.4D-02, -4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.805377 7 C s 213 -7.285512 8 C s
271 -6.572213 10 C s 126 4.929404 5 C s
39 4.392780 2 C s 68 -4.321801 3 C s
352 4.049299 17 H s 257 3.970296 9 C dxy
322 -3.591201 14 H s 242 3.509784 9 C s
Vector 271 Occ=0.000000D+00 E= 3.499463D+00
MO Center= 1.0D+00, 7.9D-02, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.238213 5 C s 246 -4.194004 9 C s
72 3.946463 3 C s 127 3.498034 5 C px
271 -3.408373 10 C s 188 -3.044395 7 C s
217 3.017394 8 C s 242 2.862553 9 C s
131 2.718910 5 C px 277 -2.621415 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533605D+00
MO Center= 9.1D-01, 2.1D-01, -4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.136339 2 C pz 57 -1.096798 2 C dyz
302 0.963221 12 H s 312 -0.962938 13 H s
260 0.820558 9 C dyz 171 0.795245 6 C dxz
165 -0.755062 6 C dxz 254 -0.743893 9 C dyz
158 0.654959 6 C pz 245 0.647564 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.538112D+00
MO Center= 1.3D+00, 2.5D-01, -8.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.881688 7 C dyz 57 0.793812 2 C dyz
196 -0.791749 7 C dyz 281 0.793183 10 C dxz
86 0.710524 3 C dyz 55 0.698383 2 C dxz
287 -0.675531 10 C dxz 194 0.639278 7 C dxz
229 -0.613643 8 C dxz 252 0.608051 9 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546064D+00
MO Center= 6.6D-01, 6.7D-02, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.549090 10 C s 126 -5.155747 5 C s
128 4.709576 5 C py 242 -4.436263 9 C s
10 3.951114 1 O s 68 3.720119 3 C s
184 -3.736952 7 C s 352 -3.440159 17 H s
213 3.197987 8 C s 267 -3.166149 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563175D+00
MO Center= 4.6D-01, -3.8D-01, -4.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.104391 2 C pz 312 -1.996216 13 H s
302 1.985979 12 H s 57 -1.574819 2 C dyz
42 1.401756 2 C pz 260 -0.926337 9 C dyz
254 0.821641 9 C dyz 34 -0.812304 2 C pz
310 0.760041 12 H pz 231 -0.732391 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575764D+00
MO Center= 3.6D-01, 1.1D-01, 7.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.612655 9 C s 126 5.268568 5 C s
213 -4.987344 8 C s 155 -4.949171 6 C s
43 -4.440056 2 C s 332 3.837077 15 H s
271 -3.680046 10 C s 131 -3.616436 5 C px
72 -3.113080 3 C s 180 -3.098369 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587158D+00
MO Center= 8.0D-01, 6.9D-02, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.409486 5 C dyz 312 -1.411794 13 H s
302 1.382980 12 H s 38 1.219729 2 C pz
138 -1.168377 5 C dyz 258 0.976865 9 C dxz
57 -0.939108 2 C dyz 42 0.881846 2 C pz
252 -0.858425 9 C dxz 229 -0.643791 8 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606694D+00
MO Center= 7.5D-01, 3.9D-01, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.581503 6 C s 128 -7.811475 5 C py
97 -5.430548 4 O s 126 -4.369534 5 C s
170 4.296676 6 C dxy 184 -4.080459 7 C s
362 3.719967 18 H s 70 3.608393 3 C py
271 -3.136071 10 C s 157 -3.046963 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615276D+00
MO Center= 1.0D+00, 1.1D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.628668 8 C s 126 4.578981 5 C s
184 -4.589628 7 C s 271 -4.039473 10 C s
39 3.803106 2 C s 128 -2.938489 5 C py
70 2.771638 3 C py 83 2.631650 3 C dxy
40 2.261894 2 C px 285 -2.269956 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.617838D+00
MO Center= 4.3D-01, 2.1D-01, 1.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.619084 13 H s 302 1.541234 12 H s
57 -1.398702 2 C dyz 38 1.366057 2 C pz
84 -1.248792 3 C dxz 55 1.183218 2 C dxz
142 -1.113537 5 C dxz 42 1.049389 2 C pz
229 0.907917 8 C dxz 136 0.868732 5 C dxz
Vector 281 Occ=0.000000D+00 E= 3.629856D+00
MO Center= -7.2D-01, -5.1D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.885628 2 C dxz 42 2.253220 2 C pz
302 1.958517 12 H s 312 -1.934516 13 H s
38 1.613093 2 C pz 86 1.588425 3 C dyz
49 -1.153328 2 C dxz 71 -0.823334 3 C pz
129 0.747176 5 C pz 200 0.722512 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.672042D+00
MO Center= -7.7D-01, -7.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.435991 10 C s 155 3.534673 6 C s
332 -3.307691 15 H s 242 -3.106406 9 C s
342 3.118305 16 H s 201 2.793956 7 C dyy
227 -2.698827 8 C dxx 14 2.558755 1 O s
257 -2.525313 9 C dxy 246 -2.488494 9 C s
Vector 283 Occ=0.000000D+00 E= 3.703824D+00
MO Center= 1.0D+00, 3.0D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.602477 8 C s 217 -5.715620 8 C s
242 -5.489943 9 C s 39 -5.147333 2 C s
184 -3.859286 7 C s 155 3.586972 6 C s
271 3.585124 10 C s 130 -3.437812 5 C s
126 -3.020371 5 C s 244 -2.853941 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713545D+00
MO Center= 8.9D-01, 2.7D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.379520 5 C dxz 289 -1.715475 10 C dyz
202 -1.415755 7 C dyz 229 1.353347 8 C dxz
173 1.283243 6 C dyz 136 -1.244856 5 C dxz
171 -1.212796 6 C dxz 258 -1.125299 9 C dxz
274 -1.009435 10 C pz 158 -0.962925 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.723669D+00
MO Center= 4.9D-01, -8.3D-02, -5.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.920580 3 C s 217 4.815964 8 C s
155 -3.730439 6 C s 246 3.433538 9 C s
199 -2.939268 7 C dxy 127 2.901019 5 C px
72 -2.377239 3 C s 184 2.302014 7 C s
126 2.206930 5 C s 188 -2.212162 7 C s
Vector 286 Occ=0.000000D+00 E= 3.744884D+00
MO Center= -4.5D-01, -3.9D-01, 8.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.034382 2 C s 68 6.695820 3 C s
155 -6.514143 6 C s 184 5.862269 7 C s
213 -5.809196 8 C s 242 5.639737 9 C s
127 5.509924 5 C px 271 -4.713401 10 C s
69 3.503163 3 C px 159 -3.231749 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750939D+00
MO Center= 1.1D+00, 3.3D-01, -6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.950306 5 C dyz 287 -1.432272 10 C dxz
231 -1.236035 8 C dyz 200 1.228998 7 C dxz
171 1.124910 6 C dxz 138 -1.100286 5 C dyz
260 -1.019119 9 C dyz 173 0.938939 6 C dyz
86 -0.808832 3 C dyz 258 -0.805129 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.765973D+00
MO Center= 3.0D-01, 2.1D-02, 1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.536632 5 C s 184 10.490658 7 C s
155 -10.290498 6 C s 213 -10.165228 8 C s
242 10.025484 9 C s 271 -8.963879 10 C s
257 -7.926153 9 C dxy 43 -6.707874 2 C s
170 5.575048 6 C dxy 186 -5.148125 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779734D+00
MO Center= 6.9D-01, 6.0D-03, -2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.699122 6 C s 68 -5.969955 3 C s
188 -5.593578 7 C s 39 5.292022 2 C s
128 -5.313634 5 C py 219 4.991133 8 C py
246 4.959671 9 C s 184 -4.858515 7 C s
43 4.397200 2 C s 242 -4.376907 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818328D+00
MO Center= -2.7D+00, -1.1D+00, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.046678 11 H pz 57 1.000614 2 C dyz
42 -0.717402 2 C pz 46 -0.696301 2 C pz
300 -0.621414 11 H pz 312 0.497260 13 H s
302 -0.469492 12 H s 75 0.409579 3 C pz
304 -0.371602 12 H s 314 0.373381 13 H s
Vector 291 Occ=0.000000D+00 E= 3.844180D+00
MO Center= -8.2D-02, 6.2D-02, 5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.241784 8 C s 68 -5.788679 3 C s
184 -4.514891 7 C s 242 -3.879234 9 C s
159 -3.705213 6 C s 72 -3.663520 3 C s
275 -3.552436 10 C s 213 3.510582 8 C s
155 3.186772 6 C s 276 -2.862113 10 C px
Vector 292 Occ=0.000000D+00 E= 3.865983D+00
MO Center= 2.8D-01, 1.1D-02, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.232005 10 C s 126 -15.534464 5 C s
213 13.818551 8 C s 242 -13.769605 9 C s
184 -13.436944 7 C s 155 12.813781 6 C s
127 -9.489519 5 C px 273 7.766743 10 C py
257 6.854663 9 C dxy 214 -6.124329 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901773D+00
MO Center= -7.2D-01, -1.4D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.726839 2 C dyz 367 -0.602237 18 H pz
297 0.564267 11 H pz 42 0.545298 2 C pz
38 -0.535867 2 C pz 370 0.474831 18 H pz
46 0.448541 2 C pz 283 -0.439291 10 C dyz
305 0.422959 12 H px 320 -0.381139 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.937596D+00
MO Center= 2.4D+00, 7.8D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.719926 16 H pz 350 -0.579450 16 H pz
337 0.564843 15 H pz 223 -0.544852 8 C dxz
357 0.494022 17 H pz 229 0.469077 8 C dxz
57 0.451968 2 C dyz 84 0.426644 3 C dxz
340 -0.426260 15 H pz 360 -0.391625 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.950051D+00
MO Center= -3.9D-01, -1.1D+00, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.732901 2 C dyz 306 -0.595908 12 H py
316 0.595565 13 H py 84 0.562467 3 C dxz
51 -0.485714 2 C dyz 144 0.433348 5 C dyz
38 -0.429861 2 C pz 287 -0.430363 10 C dxz
309 0.425972 12 H py 319 -0.415321 13 H py
Vector 296 Occ=0.000000D+00 E= 3.968005D+00
MO Center= 9.9D-01, 4.3D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.402607 5 C dxy 128 3.100053 5 C py
286 -3.070035 10 C dxy 272 -3.002250 10 C px
157 2.845952 6 C py 201 2.733524 7 C dyy
246 2.602209 9 C s 243 -2.549960 9 C px
242 2.436103 9 C s 172 -2.280454 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977636D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.666188 15 H pz 340 -0.593799 15 H pz
196 -0.585031 7 C dyz 357 -0.585572 17 H pz
202 0.566457 7 C dyz 360 0.516659 17 H pz
144 0.432324 5 C dyz 258 -0.418088 9 C dxz
254 -0.388600 9 C dyz 84 0.381204 3 C dxz
Vector 298 Occ=0.000000D+00 E= 3.983798D+00
MO Center= 1.1D-01, -2.7D-01, 3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.208780 10 C s 126 -8.301711 5 C s
39 -4.689023 2 C s 362 4.658749 18 H s
267 -4.450147 10 C s 288 -4.351747 10 C dyy
188 -4.326533 7 C s 130 4.164490 5 C s
83 -4.086979 3 C dxy 242 -3.785943 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991408D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.688172 14 H pz 330 -0.651442 14 H pz
357 0.627513 17 H pz 347 -0.608554 16 H pz
229 -0.605484 8 C dxz 360 -0.601956 17 H pz
350 0.573897 16 H pz 173 0.567201 6 C dyz
171 -0.561807 6 C dxz 223 0.534694 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016756D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.708747 14 H pz 330 -0.661775 14 H pz
337 -0.645558 15 H pz 202 -0.634887 7 C dyz
340 0.636393 15 H pz 187 -0.541761 7 C pz
158 0.527652 6 C pz 347 0.516293 16 H pz
350 -0.509861 16 H pz 216 0.500482 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.042959D+00
MO Center= -1.2D+00, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.784830 6 C s 126 -6.650172 5 C s
130 4.856471 5 C s 184 -4.776443 7 C s
68 4.743420 3 C s 246 -4.701634 9 C s
72 3.884806 3 C s 161 2.748374 6 C py
131 2.605247 5 C px 332 -2.548088 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073208D+00
MO Center= 1.2D+00, 4.4D-01, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.464022 2 C s 213 -3.600731 8 C s
170 3.446828 6 C dxy 342 -3.443475 16 H s
209 3.160434 8 C s 227 2.810665 8 C dxx
322 2.744162 14 H s 74 2.531380 3 C py
199 2.345121 7 C dxy 73 2.287239 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074666D+00
MO Center= -1.8D-01, -1.8D+00, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.903614 10 C dyz 367 -0.851770 18 H pz
370 0.851278 18 H pz 283 -0.618202 10 C dyz
43 -0.601751 2 C s 305 -0.557804 12 H px
213 0.531997 8 C s 315 0.518814 13 H px
55 0.484546 2 C dxz 86 -0.481339 3 C dyz
Vector 304 Occ=0.000000D+00 E= 4.084992D+00
MO Center= 1.5D+00, 4.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.795210 9 C dxy 184 3.614968 7 C s
352 -3.453670 17 H s 332 3.035695 15 H s
201 -2.957610 7 C dyy 141 2.603772 5 C dxy
180 -2.602381 7 C s 155 2.387996 6 C s
271 -2.378174 10 C s 238 2.362467 9 C s
Vector 305 Occ=0.000000D+00 E= 4.113598D+00
MO Center= 6.9D-01, -1.7D-02, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.928220 5 C s 213 -11.544160 8 C s
155 -11.164881 6 C s 184 10.160571 7 C s
242 9.820274 9 C s 271 -7.287159 10 C s
227 5.503034 8 C dxx 342 -5.257097 16 H s
209 4.641552 8 C s 201 -4.035374 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133089D+00
MO Center= 1.1D+00, 3.0D-01, -6.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.381011 10 C s 155 6.329525 6 C s
184 -5.250981 7 C s 362 -4.074458 18 H s
288 3.657317 10 C dyy 322 3.523951 14 H s
242 3.329616 9 C s 128 -2.933300 5 C py
267 2.518216 10 C s 352 2.402583 17 H s
Vector 307 Occ=0.000000D+00 E= 4.140035D+00
MO Center= 7.5D-01, 8.8D-02, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.644351 5 C dxx 126 -4.527420 5 C s
155 4.188429 6 C s 122 4.157733 5 C s
72 3.683439 3 C s 130 3.696565 5 C s
322 3.303806 14 H s 151 -3.182001 6 C s
172 -3.129122 6 C dyy 64 -3.091980 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156943D+00
MO Center= 7.7D-01, 6.7D-01, -3.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.324216 9 C s 213 6.861607 8 C s
184 -5.655314 7 C s 271 5.432794 10 C s
126 -3.888735 5 C s 238 3.661954 9 C s
246 -2.967755 9 C s 43 2.943174 2 C s
352 -2.936585 17 H s 243 2.697469 9 C px
Vector 309 Occ=0.000000D+00 E= 4.205624D+00
MO Center= 1.3D+00, 6.3D-01, -8.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.632344 7 C s 242 9.006560 9 C s
271 -8.398097 10 C s 155 -6.910719 6 C s
213 -6.939445 8 C s 217 6.870749 8 C s
130 5.717711 5 C s 180 -4.503833 7 C s
131 3.787892 5 C px 267 3.689275 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216506D+00
MO Center= -2.4D+00, -8.1D-01, 2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.020870 6 C s 271 1.982309 10 C s
217 -1.919075 8 C s 69 -1.821558 3 C px
68 1.772057 3 C s 140 1.687968 5 C dxx
275 1.565489 10 C s 41 -1.502433 2 C py
288 -1.506838 10 C dyy 188 -1.489870 7 C s
Vector 311 Occ=0.000000D+00 E= 4.233098D+00
MO Center= 1.4D+00, 2.0D-01, -9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.247086 8 C s 126 -4.196786 5 C s
217 -4.091639 8 C s 72 3.011152 3 C s
272 -2.658741 10 C px 97 2.513642 4 O s
185 -2.420023 7 C px 184 -2.218260 7 C s
130 2.117122 5 C s 198 2.065993 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.237614D+00
MO Center= -2.1D-02, -8.3D-02, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.680101 9 C s 213 -3.078415 8 C s
217 2.882085 8 C s 215 2.553813 8 C py
244 2.557485 9 C py 246 -2.390768 9 C s
257 -2.187477 9 C dxy 43 2.073563 2 C s
159 -1.993483 6 C s 275 -1.878732 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261445D+00
MO Center= -1.1D-01, -1.7D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.812290 9 C s 39 3.752945 2 C s
215 3.766305 8 C py 244 3.029300 9 C py
185 -2.771875 7 C px 155 -2.682012 6 C s
246 -2.237780 9 C s 273 -1.895106 10 C py
217 1.884265 8 C s 40 1.795243 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291582D+00
MO Center= -4.5D-01, -1.1D+00, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.581391 8 C s 40 5.284888 2 C px
126 4.140415 5 C s 69 -4.020818 3 C px
10 3.768378 1 O s 242 3.594839 9 C s
215 2.821916 8 C py 185 -2.662143 7 C px
97 -2.582347 4 O s 246 -2.563334 9 C s
Vector 315 Occ=0.000000D+00 E= 4.358686D+00
MO Center= 9.9D-01, 4.2D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.232973 5 C s 209 4.130453 8 C s
242 3.958038 9 C s 39 3.907174 2 C s
238 -3.899236 9 C s 342 -3.729811 16 H s
230 3.615500 8 C dyy 130 -3.544291 5 C s
180 -3.460599 7 C s 213 -3.428661 8 C s
Vector 316 Occ=0.000000D+00 E= 4.398647D+00
MO Center= 1.4D-02, -8.7D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.746255 5 C py 43 7.153798 2 C s
272 -7.033097 10 C px 243 -4.885742 9 C px
185 4.810060 7 C px 215 -4.653898 8 C py
156 4.016786 6 C px 242 3.741743 9 C s
157 3.708884 6 C py 188 -3.507991 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413472D+00
MO Center= 4.6D-01, -3.6D-01, -2.7D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.866618 5 C py 272 -4.809659 10 C px
157 4.342201 6 C py 185 4.165769 7 C px
215 -3.894216 8 C py 156 3.844630 6 C px
141 3.514027 5 C dxy 243 -3.349319 9 C px
246 2.654599 9 C s 83 2.580813 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475185D+00
MO Center= 1.5D+00, 3.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.145087 17 H s 362 -6.710386 18 H s
170 6.631023 6 C dxy 257 5.794090 9 C dxy
288 5.625016 10 C dyy 322 5.167629 14 H s
184 4.624113 7 C s 155 -4.567270 6 C s
332 -4.491620 15 H s 188 -3.676724 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521628D+00
MO Center= 5.7D-01, 3.5D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.653561 5 C s 213 -5.279780 8 C s
180 -5.152626 7 C s 122 -4.809267 5 C s
230 4.680707 8 C dyy 151 4.581473 6 C s
209 4.575937 8 C s 238 -4.520423 9 C s
322 -4.505612 14 H s 143 -4.462543 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593368D+00
MO Center= 6.0D-01, -3.9D-02, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.625663 10 C s 126 -7.128231 5 C s
155 6.948674 6 C s 143 5.733035 5 C dyy
342 5.751862 16 H s 242 -5.467865 9 C s
170 -5.415605 6 C dxy 68 -5.317882 3 C s
227 -4.826419 8 C dxx 130 4.606455 5 C s
Vector 321 Occ=0.000000D+00 E= 4.691298D+00
MO Center= 1.4D+00, 8.9D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.801851 7 C s 362 2.723756 18 H s
246 -2.097703 9 C s 271 -1.949942 10 C s
288 -1.904228 10 C dyy 332 -1.654280 15 H s
277 1.579339 10 C py 333 -1.488758 15 H s
131 1.450706 5 C px 188 1.430947 7 C s
Vector 322 Occ=0.000000D+00 E= 4.700544D+00
MO Center= 2.0D+00, 4.5D-03, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.313544 5 C s 131 3.413021 5 C px
242 2.546309 9 C s 217 2.458377 8 C s
213 2.334830 8 C s 72 2.313825 3 C s
246 -2.213383 9 C s 170 2.183169 6 C dxy
322 2.148625 14 H s 188 -2.110899 7 C s
Vector 323 Occ=0.000000D+00 E= 4.780433D+00
MO Center= -1.2D-01, -6.1D-01, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.119501 2 C s 131 3.680078 5 C px
155 3.470879 6 C s 159 -3.022201 6 C s
74 2.935810 3 C py 73 2.656933 3 C px
271 2.669658 10 C s 246 -2.578745 9 C s
217 2.502570 8 C s 170 -2.420161 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959404D+00
MO Center= 1.9D-01, -6.6D-02, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.044858 5 C s 43 -3.797154 2 C s
188 -3.504844 7 C s 217 3.369580 8 C s
72 2.872580 3 C s 131 2.543627 5 C px
123 -2.322291 5 C px 126 2.126609 5 C s
73 -1.878628 3 C px 122 -1.843052 5 C s
Vector 325 Occ=0.000000D+00 E= 5.015652D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.277286 2 C pz 51 -1.109667 2 C dyz
49 0.839818 2 C dxz 307 0.696340 12 H pz
302 0.682229 12 H s 312 -0.682558 13 H s
303 -0.626344 12 H s 317 0.627287 13 H pz
313 0.622569 13 H s 96 0.491376 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042794D+00
MO Center= -2.4D+00, -1.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.266013 4 O pz 92 -1.015663 4 O pz
9 0.913311 1 O pz 100 -0.858173 4 O pz
5 -0.739094 1 O pz 13 -0.649886 1 O pz
133 0.638230 5 C pz 75 -0.534783 3 C pz
104 0.497980 4 O pz 304 -0.470903 12 H s
Vector 327 Occ=0.000000D+00 E= 5.090732D+00
MO Center= 1.9D+00, 8.3D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.922726 5 C py 286 -1.844741 10 C dxy
141 1.713239 5 C dxy 182 1.557526 7 C py
211 1.533664 8 C py 180 -1.472777 7 C s
124 1.459789 5 C py 228 -1.457275 8 C dxy
155 -1.392904 6 C s 153 1.328348 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105177D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.075680 9 C py 259 -1.908199 9 C dyy
352 1.851963 17 H s 217 -1.770908 8 C s
209 1.712352 8 C s 246 1.706382 9 C s
257 1.713216 9 C dxy 275 1.703157 10 C s
43 -1.676558 2 C s 362 -1.666303 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113644D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.667365 2 C pz 9 -1.257386 1 O pz
75 -1.012741 3 C pz 304 1.010019 12 H s
314 -1.008530 13 H s 5 0.984037 1 O pz
13 0.975711 1 O pz 96 0.833584 4 O pz
302 -0.667216 12 H s 312 0.663658 13 H s
Vector 330 Occ=0.000000D+00 E= 5.144962D+00
MO Center= 1.2D+00, 1.5D-02, -7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.600629 2 C s 130 -2.921503 5 C s
74 2.691096 3 C py 332 2.591645 15 H s
201 -2.515097 7 C dyy 188 2.052091 7 C s
277 1.890892 10 C py 73 1.850235 3 C px
151 1.842953 6 C s 172 1.778484 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239685D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.072384 8 C dxx 257 4.762590 9 C dxy
201 -4.561709 7 C dyy 342 -4.216439 16 H s
170 -3.789865 6 C dxy 352 3.792970 17 H s
332 3.614801 15 H s 68 -3.501179 3 C s
288 3.384735 10 C dyy 180 -3.056361 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292366D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.667112 7 C px 199 -2.463348 7 C dxy
228 2.474551 8 C dxy 124 2.389615 5 C py
211 -2.400921 8 C py 141 2.234643 5 C dxy
152 2.208101 6 C px 268 -2.134909 10 C px
188 -2.044445 7 C s 246 2.026469 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399970D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.470523 5 C dxy 43 4.150737 2 C s
130 -3.362612 5 C s 74 2.551882 3 C py
69 -2.468219 3 C px 127 -2.164388 5 C px
288 2.170819 10 C dyy 267 2.123276 10 C s
83 2.108739 3 C dxy 73 2.034721 3 C px
Vector 334 Occ=0.000000D+00 E= 5.803975D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.434515 2 C s 70 2.963227 3 C py
43 2.667270 2 C s 127 2.149862 5 C px
82 2.090371 3 C dxx 271 -1.819898 10 C s
74 1.703809 3 C py 69 1.654542 3 C px
68 -1.444088 3 C s 36 1.310709 2 C px
Vector 335 Occ=0.000000D+00 E= 5.984593D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.994823 8 C s 292 1.806425 11 H s
72 -1.621568 3 C s 8 -1.559177 1 O py
7 1.174863 1 O px 126 -1.160367 5 C s
127 1.123515 5 C px 39 1.112032 2 C s
160 -1.090161 6 C px 130 -1.062418 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277543D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.711769 3 C dxy 65 2.372391 3 C px
143 2.384032 5 C dyy 155 2.079486 6 C s
66 -1.725242 3 C py 95 -1.716388 4 O py
170 -1.658724 6 C dxy 94 1.647494 4 O px
217 1.639927 8 C s 257 1.591791 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806388D+00
MO Center= -2.1D+00, 7.2D-01, 2.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.385008 4 O dxz 109 1.356224 4 O dyz
113 -0.740701 4 O dxz 115 -0.725846 4 O dyz
84 0.451304 3 C dxz 86 0.451534 3 C dyz
57 0.435190 2 C dyz 142 0.349712 5 C dxz
22 0.145640 1 O dyz 289 -0.143197 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938593D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.937960 1 O dyz 28 -1.194191 1 O dyz
57 0.569235 2 C dyz 55 -0.406196 2 C dxz
20 0.350953 1 O dxz 302 -0.318743 12 H s
312 0.317548 13 H s 13 -0.271088 1 O pz
300 0.258328 11 H pz 109 -0.230231 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.942185D+00
MO Center= -2.2D+00, 5.2D-01, 2.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.651577 3 C dxy 39 1.605914 2 C s
217 -1.184492 8 C s 106 1.059438 4 O dxy
110 -0.891005 4 O dzz 141 0.824396 5 C dxy
112 -0.754116 4 O dxy 127 0.736836 5 C px
69 0.720037 3 C px 35 -0.711710 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989406D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.289534 1 O dxz 109 -1.046280 4 O dyz
107 1.002754 4 O dxz 26 -0.840468 1 O dxz
115 0.736423 4 O dyz 113 -0.700838 4 O dxz
42 0.493257 2 C pz 57 -0.459474 2 C dyz
84 -0.389911 3 C dxz 86 0.386463 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093044D+00
MO Center= -2.6D+00, -5.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.451419 1 O dxz 26 -1.079204 1 O dxz
109 0.978297 4 O dyz 107 -0.943266 4 O dxz
55 -0.847769 2 C dxz 115 -0.759205 4 O dyz
113 0.731607 4 O dxz 84 0.615907 3 C dxz
86 -0.608672 3 C dyz 100 0.434296 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.204789D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.759594 1 O s 43 -2.601525 2 C s
130 1.748238 5 C s 19 -1.394865 1 O dxy
217 1.320618 8 C s 12 1.293192 1 O py
74 -1.258314 3 C py 292 -1.210047 11 H s
40 1.168042 2 C px 25 1.120765 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287131D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.188327 1 O s 97 2.788911 4 O s
39 -2.420382 2 C s 130 2.378533 5 C s
70 -2.354168 3 C py 271 2.207239 10 C s
188 -1.957415 7 C s 128 1.944041 5 C py
68 1.819938 3 C s 72 1.616487 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329242D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.971024 4 O s 271 2.917345 10 C s
10 -2.627203 1 O s 85 -2.617943 3 C dyy
70 -2.151259 3 C py 98 2.111321 4 O px
35 1.916986 2 C s 39 -1.871583 2 C s
128 1.877183 5 C py 126 -1.703789 5 C s
Vector 345 Occ=0.000000D+00 E= 7.360049D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.182115 4 O s 82 -2.708722 3 C dxx
141 2.339667 5 C dxy 126 -2.222996 5 C s
43 -2.116535 2 C s 99 -2.107704 4 O py
74 -1.594338 3 C py 130 1.595096 5 C s
170 1.574776 6 C dxy 83 1.504889 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498272D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.341505 2 C s 246 -2.583670 9 C s
74 2.518830 3 C py 72 2.463439 3 C s
217 -2.422567 8 C s 73 2.258685 3 C px
97 -2.190270 4 O s 276 2.123746 10 C px
292 1.828464 11 H s 131 1.690061 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557489D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.383974 8 C s 180 3.057231 7 C s
238 3.058286 9 C s 151 2.983741 6 C s
267 2.891176 10 C s 122 2.338207 5 C s
213 2.288827 8 C s 126 2.032748 5 C s
130 -2.017686 5 C s 242 1.857602 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689412D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.641104 6 C s 238 -3.653236 9 C s
180 3.410743 7 C s 267 -3.335529 10 C s
242 -2.775367 9 C s 184 2.651859 7 C s
155 2.459812 6 C s 271 -2.352957 10 C s
168 -1.663643 6 C dzz 166 -1.653148 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701552D+00
MO Center= 1.3D+00, 4.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.524863 5 C s 209 -3.686658 8 C s
126 3.313617 5 C s 213 -3.091230 8 C s
267 2.538457 10 C s 217 -2.149407 8 C s
139 -2.053749 5 C dzz 134 -2.022197 5 C dxx
137 -2.010048 5 C dyy 180 -1.980388 7 C s
Vector 350 Occ=0.000000D+00 E= 8.828303D+00
MO Center= -1.6D+00, -1.5D+00, 1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.066950 2 C s 35 5.467680 2 C s
43 4.423104 2 C s 217 4.086416 8 C s
47 -3.132724 2 C dxx 52 -3.145082 2 C dzz
50 -3.119955 2 C dyy 53 -3.086941 2 C dxx
58 -3.068374 2 C dzz 159 -2.972209 6 C s
Vector 351 Occ=0.000000D+00 E= 8.845547D+00
MO Center= -1.0D+00, -8.3D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.250627 3 C s 64 5.965002 3 C s
79 -2.951236 3 C dyy 76 -2.928666 3 C dxx
81 -2.931030 3 C dzz 85 -2.530667 3 C dyy
87 -2.434789 3 C dzz 82 -2.409745 3 C dxx
72 -2.005779 3 C s 246 1.696209 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939761D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.358733 9 C s 155 5.603323 6 C s
246 -5.297357 9 C s 271 -3.895905 10 C s
184 -3.214392 7 C s 238 3.193030 9 C s
217 3.129902 8 C s 151 2.998976 6 C s
275 -2.898148 10 C s 213 -2.847697 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946045D+00
MO Center= 1.4D+00, 5.5D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.784672 8 C s 130 6.995759 5 C s
188 -6.251612 7 C s 213 -5.561047 8 C s
126 -5.378159 5 C s 184 5.261168 7 C s
159 -4.389074 6 C s 271 4.328016 10 C s
68 4.094607 3 C s 275 -3.684477 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054641D+00
MO Center= 1.3D+00, 5.0D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.200175 5 C s 155 -6.898821 6 C s
271 -6.503461 10 C s 184 6.271538 7 C s
242 6.038700 9 C s 213 -5.643101 8 C s
217 2.502490 8 C s 68 -2.479454 3 C s
151 -2.408159 6 C s 267 -2.310688 10 C s
Vector 355 Occ=0.000000D+00 E= 1.779466D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.004541 1 O s 10 6.000138 1 O s
43 3.869975 2 C s 97 -3.210034 4 O s
14 -3.184953 1 O s 93 -3.047508 4 O s
18 -3.031558 1 O dxx 21 -3.022263 1 O dyy
23 -3.033184 1 O dzz 130 -2.701173 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784054D+01
MO Center= -2.3D+00, 3.4D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.071785 4 O s 93 6.855831 4 O s
43 3.818834 2 C s 6 3.199345 1 O s
105 -3.037418 4 O dxx 108 -3.035417 4 O dyy
110 -3.027913 4 O dzz 116 -2.639261 4 O dzz
111 -2.580799 4 O dxx 114 -2.576850 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455832D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.853279 9 C s 180 2.790139 7 C s
209 2.759186 8 C s 184 2.738592 7 C s
238 2.748479 9 C s 151 2.669120 6 C s
39 2.529351 2 C s 267 2.361456 10 C s
72 -2.280700 3 C s 155 2.227994 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561321D+01
MO Center= 1.2D-01, -2.9D-01, 3.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.731458 8 C s 39 6.416260 2 C s
213 -5.362717 8 C s 68 4.932022 3 C s
159 -4.316000 6 C s 43 4.206653 2 C s
35 3.528106 2 C s 209 -3.431633 8 C s
131 3.326424 5 C px 64 3.068293 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573362D+01
MO Center= -8.1D-02, -2.6D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.057290 2 C s 68 -4.433553 3 C s
155 -4.185485 6 C s 267 2.877564 10 C s
31 -2.700778 2 C s 43 2.713194 2 C s
35 2.689085 2 C s 151 -2.514557 6 C s
53 -2.146132 2 C dxx 58 -2.098575 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581412D+01
MO Center= 2.1D+00, 4.5D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.999025 9 C s 184 -5.905144 7 C s
246 -4.196304 9 C s 238 3.921016 9 C s
155 3.663918 6 C s 180 -3.407864 7 C s
234 -3.333353 9 C s 176 2.831421 7 C s
256 -2.723235 9 C dxx 248 -2.560978 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593735D+01
MO Center= 7.3D-01, -1.2D-01, -2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.519468 8 C s 188 6.116196 7 C s
43 5.950653 2 C s 271 -5.903455 10 C s
130 -5.803798 5 C s 39 5.199635 2 C s
184 -4.341387 7 C s 213 3.946913 8 C s
267 -3.296343 10 C s 74 2.956546 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601930D+01
MO Center= 2.3D-01, 4.7D-01, 2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.545858 8 C s 130 6.473680 5 C s
246 -4.740788 9 C s 213 -4.693629 8 C s
126 -4.407249 5 C s 159 -4.046899 6 C s
275 -4.042003 10 C s 64 -3.832318 3 C s
72 3.665040 3 C s 242 3.628580 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621607D+01
MO Center= 4.1D-01, 2.1D-01, 4.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.930858 5 C s 217 -5.110465 8 C s
68 -4.358010 3 C s 122 4.097167 5 C s
118 -3.045283 5 C s 143 -2.732566 5 C dyy
267 2.716793 10 C s 130 -2.635240 5 C s
151 2.634417 6 C s 85 2.109564 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664257D+01
MO Center= 1.1D+00, 3.7D-01, -6.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.266340 5 C s 155 -5.099801 6 C s
271 -4.702507 10 C s 68 -4.032584 3 C s
184 3.836229 7 C s 242 3.745737 9 C s
267 -3.630256 10 C s 180 3.463374 7 C s
151 -3.227702 6 C s 238 3.234295 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747345D+01
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138376 1 O s 6 4.959199 1 O s
43 4.468658 2 C s 2 -4.079995 1 O s
14 -3.593033 1 O s 130 -3.105465 5 C s
97 -2.852021 4 O s 1 2.540531 1 O s
24 -2.389149 1 O dxx 27 -2.354533 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760507D+01
MO Center= -2.3D+00, 4.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.403677 4 O s 93 4.801145 4 O s
89 -4.091779 4 O s 43 4.068098 2 C s
88 2.542853 4 O s 116 -2.495673 4 O dzz
111 -2.456455 4 O dxx 114 -2.441719 4 O dyy
105 -2.235515 4 O dxx 108 -2.236774 4 O dyy
center of mass
--------------
x = -0.08145324 y = -0.00003223 z = 0.09135764
moments of inertia (a.u.)
------------------
747.487319453428 -583.044333042968 199.141966942502
-583.044333042968 2051.515777342564 55.368057690988
199.141966942502 55.368057690988 2748.530058546883
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.641882 1.756838 1.756838 -1.871794
1 0 1 0 0.037085 0.849485 0.849485 -1.661886
1 0 0 1 -0.165087 -3.164242 -3.164242 6.163397
2 2 0 0 -46.732017 -571.725904 -571.725904 1096.719790
2 1 1 0 -1.860805 -157.997385 -157.997385 314.133965
2 1 0 1 0.265078 53.972947 53.972947 -107.680815
2 0 2 0 -42.198369 -227.568106 -227.568106 412.937842
2 0 1 1 0.175004 15.056761 15.056761 -29.938519
2 0 0 2 -45.402041 -31.043263 -31.043263 16.684485
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000002 0.000008
2 C -3.276121 -2.997111 0.392632 0.000008 0.000011 -0.000019
3 C -2.398902 -0.255389 0.324030 -0.000018 -0.000000 -0.000036
4 O -3.994435 1.396333 0.496048 0.000003 0.000003 0.000027
5 C 0.334370 0.340383 0.053024 0.000014 -0.000001 -0.000004
6 C 1.078128 2.876567 -0.017118 0.000000 0.000004 0.000013
7 C 3.608024 3.507602 -0.269012 0.000019 -0.000008 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000010 -0.000002 -0.000013
9 C 4.706169 -0.914706 -0.385440 0.000003 0.000001 -0.000003
10 C 2.172027 -1.550318 -0.133245 0.000014 -0.000006 0.000033
11 H -6.505958 -1.419748 0.727080 -0.000005 0.000012 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000007 0.000000 0.000005
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000003 -0.000000
14 H -0.359056 4.319099 0.128410 -0.000002 -0.000004 -0.000007
15 H 4.168908 5.471594 -0.322147 -0.000003 -0.000003 -0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 -0.000008 0.000013
17 H 6.115480 -2.386797 -0.528694 -0.000008 -0.000003 -0.000013
18 H 1.640701 -3.521297 -0.082836 -0.000007 0.000006 0.000008
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 63.04 |
----------------------------------------
| WALL | 0.04 | 63.61 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -460.26454498 -4.7D-08 0.00001 0.00000 0.00022 0.00070 6834.0
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 1.40195 0.00001
2 Stretch 1 11 0.97037 0.00001
3 Stretch 2 3 1.52374 -0.00000
4 Stretch 2 12 1.09596 -0.00000
5 Stretch 2 13 1.09597 -0.00000
6 Stretch 3 4 1.21866 0.00000
7 Stretch 3 5 1.48728 0.00001
8 Stretch 5 6 1.39910 -0.00001
9 Stretch 5 10 1.39871 -0.00000
10 Stretch 6 7 1.38620 0.00000
11 Stretch 6 14 1.08030 0.00000
12 Stretch 7 8 1.39319 -0.00001
13 Stretch 7 15 1.08122 -0.00000
14 Stretch 8 9 1.39107 -0.00000
15 Stretch 8 16 1.08151 -0.00000
16 Stretch 9 10 1.38898 -0.00001
17 Stretch 9 17 1.08109 -0.00000
18 Stretch 10 18 1.08056 -0.00001
19 Bend 1 2 3 111.13376 -0.00000
20 Bend 1 2 12 110.26330 0.00000
21 Bend 1 2 13 110.24553 -0.00000
22 Bend 2 1 11 105.82994 0.00000
23 Bend 2 3 4 118.03891 0.00000
24 Bend 2 3 5 120.02690 -0.00000
25 Bend 3 2 12 108.96420 -0.00000
26 Bend 3 2 13 108.97132 0.00001
27 Bend 3 5 6 118.65091 -0.00000
28 Bend 3 5 10 122.09289 0.00000
29 Bend 4 3 5 121.93419 0.00000
30 Bend 5 6 7 120.35195 -0.00000
31 Bend 5 6 14 118.54770 -0.00000
32 Bend 5 10 9 120.31723 0.00000
33 Bend 5 10 18 120.51750 -0.00000
34 Bend 6 5 10 119.25620 0.00000
35 Bend 6 7 8 120.02297 -0.00000
36 Bend 6 7 15 119.94533 -0.00000
37 Bend 7 6 14 121.10034 0.00000
38 Bend 7 8 9 120.06607 0.00000
39 Bend 7 8 16 120.00793 0.00000
40 Bend 8 7 15 120.03170 0.00000
41 Bend 8 9 10 119.98558 0.00000
42 Bend 8 9 17 120.12951 0.00000
43 Bend 9 8 16 119.92600 -0.00000
44 Bend 9 10 18 119.16527 0.00000
45 Bend 10 9 17 119.88491 -0.00000
46 Bend 12 2 13 107.16326 -0.00000
47 Torsion 1 2 3 4 0.03080 -0.00000
48 Torsion 1 2 3 5 -179.95276 -0.00000
49 Torsion 2 3 5 6 179.66826 -0.00001
50 Torsion 2 3 5 10 -0.31678 -0.00001
51 Torsion 3 2 1 11 -0.02366 -0.00000
52 Torsion 3 5 6 7 -179.97039 0.00000
53 Torsion 3 5 6 14 0.01165 0.00000
54 Torsion 3 5 10 9 179.97279 -0.00001
55 Torsion 3 5 10 18 -0.03298 -0.00000
56 Torsion 4 3 2 12 121.72915 0.00000
57 Torsion 4 3 2 13 -121.65008 0.00000
58 Torsion 4 3 5 6 -0.31464 -0.00001
59 Torsion 4 3 5 10 179.70032 -0.00001
60 Torsion 5 3 2 12 -58.25441 0.00000
61 Torsion 5 3 2 13 58.36636 0.00000
62 Torsion 5 6 7 8 -0.01050 -0.00000
63 Torsion 5 6 7 15 179.98956 -0.00000
64 Torsion 5 10 9 8 0.00466 0.00000
65 Torsion 5 10 9 17 -179.98808 0.00000
66 Torsion 6 5 10 9 -0.01216 -0.00001
67 Torsion 6 5 10 18 179.98207 -0.00000
68 Torsion 6 7 8 9 0.00284 -0.00000
69 Torsion 6 7 8 16 -179.98527 0.00000
70 Torsion 7 6 5 10 0.01509 0.00000
71 Torsion 7 8 9 10 0.00008 -0.00000
72 Torsion 7 8 9 17 179.99280 -0.00000
73 Torsion 8 7 6 14 -179.99207 0.00000
74 Torsion 8 9 10 18 -179.98965 0.00000
75 Torsion 9 8 7 15 -179.99722 0.00000
76 Torsion 10 5 6 14 179.99712 -0.00000
77 Torsion 10 9 8 16 179.98820 -0.00000
78 Torsion 11 1 2 12 -120.96112 -0.00000
79 Torsion 11 1 2 13 120.91083 0.00000
80 Torsion 14 6 7 15 0.00799 0.00000
81 Torsion 15 7 8 16 0.01467 0.00000
82 Torsion 16 8 9 17 -0.01908 -0.00000
83 Torsion 17 9 10 18 0.01762 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -460.26454498 -4.7D-08 0.00001 0.00000 0.00022 0.00070 6834.0
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 1.40195 0.00001
2 Stretch 1 11 0.97037 0.00001
3 Stretch 2 3 1.52374 -0.00000
4 Stretch 2 12 1.09596 -0.00000
5 Stretch 2 13 1.09597 -0.00000
6 Stretch 3 4 1.21866 0.00000
7 Stretch 3 5 1.48728 0.00001
8 Stretch 5 6 1.39910 -0.00001
9 Stretch 5 10 1.39871 -0.00000
10 Stretch 6 7 1.38620 0.00000
11 Stretch 6 14 1.08030 0.00000
12 Stretch 7 8 1.39319 -0.00001
13 Stretch 7 15 1.08122 -0.00000
14 Stretch 8 9 1.39107 -0.00000
15 Stretch 8 16 1.08151 -0.00000
16 Stretch 9 10 1.38898 -0.00001
17 Stretch 9 17 1.08109 -0.00000
18 Stretch 10 18 1.08056 -0.00001
19 Bend 1 2 3 111.13376 -0.00000
20 Bend 1 2 12 110.26330 0.00000
21 Bend 1 2 13 110.24553 -0.00000
22 Bend 2 1 11 105.82994 0.00000
23 Bend 2 3 4 118.03891 0.00000
24 Bend 2 3 5 120.02690 -0.00000
25 Bend 3 2 12 108.96420 -0.00000
26 Bend 3 2 13 108.97132 0.00001
27 Bend 3 5 6 118.65091 -0.00000
28 Bend 3 5 10 122.09289 0.00000
29 Bend 4 3 5 121.93419 0.00000
30 Bend 5 6 7 120.35195 -0.00000
31 Bend 5 6 14 118.54770 -0.00000
32 Bend 5 10 9 120.31723 0.00000
33 Bend 5 10 18 120.51750 -0.00000
34 Bend 6 5 10 119.25620 0.00000
35 Bend 6 7 8 120.02297 -0.00000
36 Bend 6 7 15 119.94533 -0.00000
37 Bend 7 6 14 121.10034 0.00000
38 Bend 7 8 9 120.06607 0.00000
39 Bend 7 8 16 120.00793 0.00000
40 Bend 8 7 15 120.03170 0.00000
41 Bend 8 9 10 119.98558 0.00000
42 Bend 8 9 17 120.12951 0.00000
43 Bend 9 8 16 119.92600 -0.00000
44 Bend 9 10 18 119.16527 0.00000
45 Bend 10 9 17 119.88491 -0.00000
46 Bend 12 2 13 107.16326 -0.00000
47 Torsion 1 2 3 4 0.03080 -0.00000
48 Torsion 1 2 3 5 -179.95276 -0.00000
49 Torsion 2 3 5 6 179.66826 -0.00001
50 Torsion 2 3 5 10 -0.31678 -0.00001
51 Torsion 3 2 1 11 -0.02366 -0.00000
52 Torsion 3 5 6 7 -179.97039 0.00000
53 Torsion 3 5 6 14 0.01165 0.00000
54 Torsion 3 5 10 9 179.97279 -0.00001
55 Torsion 3 5 10 18 -0.03298 -0.00000
56 Torsion 4 3 2 12 121.72915 0.00000
57 Torsion 4 3 2 13 -121.65008 0.00000
58 Torsion 4 3 5 6 -0.31464 -0.00001
59 Torsion 4 3 5 10 179.70032 -0.00001
60 Torsion 5 3 2 12 -58.25441 0.00000
61 Torsion 5 3 2 13 58.36636 0.00000
62 Torsion 5 6 7 8 -0.01050 -0.00000
63 Torsion 5 6 7 15 179.98956 -0.00000
64 Torsion 5 10 9 8 0.00466 0.00000
65 Torsion 5 10 9 17 -179.98808 0.00000
66 Torsion 6 5 10 9 -0.01216 -0.00001
67 Torsion 6 5 10 18 179.98207 -0.00000
68 Torsion 6 7 8 9 0.00284 -0.00000
69 Torsion 6 7 8 16 -179.98527 0.00000
70 Torsion 7 6 5 10 0.01509 0.00000
71 Torsion 7 8 9 10 0.00008 -0.00000
72 Torsion 7 8 9 17 179.99280 -0.00000
73 Torsion 8 7 6 14 -179.99207 0.00000
74 Torsion 8 9 10 18 -179.98965 0.00000
75 Torsion 9 8 7 15 -179.99722 0.00000
76 Torsion 10 5 6 14 179.99712 -0.00000
77 Torsion 10 9 8 16 179.98820 -0.00000
78 Torsion 11 1 2 12 -120.96112 -0.00000
79 Torsion 11 1 2 13 120.91083 0.00000
80 Torsion 14 6 7 15 0.00799 0.00000
81 Torsion 15 7 8 16 0.01467 0.00000
82 Torsion 16 8 9 17 -0.01908 -0.00000
83 Torsion 17 9 10 18 0.01762 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 O 8.0000 -3.12633053 -1.66780492 0.34637137
2 C 6.0000 -1.73364850 -1.58600308 0.20777189
3 C 6.0000 -1.26944438 -0.13514588 0.17146946
4 O 8.0000 -2.11376406 0.73890774 0.26249728
5 C 6.0000 0.17694103 0.18012302 0.02805927
6 C 6.0000 0.57052098 1.52221402 -0.00905838
7 C 6.0000 1.90928418 1.85614297 -0.14235516
8 C 6.0000 2.87147249 0.85333329 -0.24000350
9 C 6.0000 2.49039774 -0.48404154 -0.20396627
10 C 6.0000 1.14938719 -0.82039324 -0.07051004
11 H 1.0000 -3.44280488 -0.75129854 0.38475395
12 H 1.0000 -1.41394595 -2.08540902 -0.71391971
13 H 1.0000 -1.23887635 -2.09764696 1.04118527
14 H 1.0000 -0.19000450 2.28556886 0.06795187
15 H 1.0000 2.20609149 2.89544308 -0.17047267
16 H 1.0000 3.91592681 1.11413868 -0.34375446
17 H 1.0000 3.23617306 -1.26303841 -0.27977259
18 H 1.0000 0.86822168 -1.86339007 -0.04383507
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 484.3284381285
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.8717942674 -1.6618862733 6.1633967555
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 1.40195 -0.01781
2 Stretch 1 11 0.97037 -0.00478
3 Stretch 2 3 1.52374 -0.00325
4 Stretch 2 12 1.09596 0.00631
5 Stretch 2 13 1.09597 0.00145
6 Stretch 3 4 1.21866 -0.02012
7 Stretch 3 5 1.48728 -0.01102
8 Stretch 5 6 1.39910 -0.00466
9 Stretch 5 10 1.39871 -0.00358
10 Stretch 6 7 1.38620 -0.01115
11 Stretch 6 14 1.08030 -0.00894
12 Stretch 7 8 1.39319 -0.00019
13 Stretch 7 15 1.08122 -0.00660
14 Stretch 8 9 1.39107 -0.00113
15 Stretch 8 16 1.08151 -0.00587
16 Stretch 9 10 1.38898 -0.00919
17 Stretch 9 17 1.08109 -0.00671
18 Stretch 10 18 1.08056 -0.00347
19 Bend 1 2 3 111.13376 -2.17045
20 Bend 1 2 12 110.26330 4.11493
21 Bend 1 2 13 110.24553 2.30499
22 Bend 2 1 11 105.82994 -0.58356
23 Bend 2 3 4 118.03891 -2.55495
24 Bend 2 3 5 120.02690 0.39330
25 Bend 3 2 12 108.96420 -2.83526
26 Bend 3 2 13 108.97132 0.78617
27 Bend 3 5 6 118.65091 0.02207
28 Bend 3 5 10 122.09289 -0.55618
29 Bend 4 3 5 121.93419 2.20602
30 Bend 5 6 7 120.35195 -0.28998
31 Bend 5 6 14 118.54770 -1.80181
32 Bend 5 10 9 120.31723 -0.15162
33 Bend 5 10 18 120.51750 -1.87761
34 Bend 6 5 10 119.25620 0.53434
35 Bend 6 7 8 120.02297 -0.04916
36 Bend 6 7 15 119.94533 -0.10597
37 Bend 7 6 14 121.10034 2.09181
38 Bend 7 8 9 120.06607 0.24159
39 Bend 7 8 16 120.00793 -0.16541
40 Bend 8 7 15 120.03170 0.15534
41 Bend 8 9 10 119.98558 -0.28468
42 Bend 8 9 17 120.12951 0.22435
43 Bend 9 8 16 119.92600 -0.07598
44 Bend 9 10 18 119.16527 2.03163
45 Bend 10 9 17 119.88491 0.06053
46 Bend 12 2 13 107.16326 -2.18692
47 Torsion 1 2 3 4 0.03080 -29.08932
48 Torsion 1 2 3 5 -179.95276 -26.64392
49 Torsion 2 3 5 6 179.66826 -5.35865
50 Torsion 2 3 5 10 -0.31678 -5.51835
51 Torsion 3 2 1 11 -0.02366 51.79889
52 Torsion 3 5 6 7 -179.97039 -0.07925
53 Torsion 3 5 6 14 0.01165 -0.04578
54 Torsion 3 5 10 9 179.97279 0.26216
55 Torsion 3 5 10 18 -0.03298 -0.32366
56 Torsion 4 3 2 12 121.72915 -27.28782
57 Torsion 4 3 2 13 -121.65008 -31.13171
58 Torsion 4 3 5 6 -0.31464 -2.93384
59 Torsion 4 3 5 10 179.70032 -3.09354
60 Torsion 5 3 2 12 -58.25441 -24.84242
61 Torsion 5 3 2 13 58.36636 -28.68631
62 Torsion 5 6 7 8 -0.01050 -0.10024
63 Torsion 5 6 7 15 179.98956 0.06580
64 Torsion 5 10 9 8 0.00466 -0.25415
65 Torsion 5 10 9 17 -179.98808 -0.41321
66 Torsion 6 5 10 9 -0.01216 0.10240
67 Torsion 6 5 10 18 179.98207 -0.48343
68 Torsion 6 7 8 9 0.00284 -0.05076
69 Torsion 6 7 8 16 -179.98527 0.12263
70 Torsion 7 6 5 10 0.01509 0.07391
71 Torsion 7 8 9 10 0.00008 0.22700
72 Torsion 7 8 9 17 179.99280 0.38617
73 Torsion 8 7 6 14 -179.99207 -0.13257
74 Torsion 8 9 10 18 -179.98965 0.30189
75 Torsion 9 8 7 15 -179.99722 -0.21651
76 Torsion 10 5 6 14 179.99712 0.10739
77 Torsion 10 9 8 16 179.98820 0.05391
78 Torsion 11 1 2 12 -120.96112 53.93262
79 Torsion 11 1 2 13 120.91083 52.95507
80 Torsion 14 6 7 15 0.00799 0.03347
81 Torsion 15 7 8 16 0.01467 -0.04313
82 Torsion 16 8 9 17 -0.01908 0.21308
83 Torsion 17 9 10 18 0.01762 0.14284
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.64930 | 1.40195
3 C | 2 C | 2.87946 | 1.52374
4 O | 3 C | 2.30293 | 1.21866
5 C | 3 C | 2.81055 | 1.48728
6 C | 5 C | 2.64392 | 1.39910
7 C | 6 C | 2.61955 | 1.38620
8 C | 7 C | 2.63274 | 1.39319
9 C | 8 C | 2.62875 | 1.39107
10 C | 5 C | 2.64319 | 1.39871
10 C | 9 C | 2.62478 | 1.38898
11 H | 1 O | 1.83373 | 0.97037
12 H | 2 C | 2.07107 | 1.09596
13 H | 2 C | 2.07109 | 1.09597
14 H | 6 C | 2.04146 | 1.08030
15 H | 7 C | 2.04320 | 1.08122
16 H | 8 C | 2.04376 | 1.08151
17 H | 9 C | 2.04297 | 1.08109
18 H | 10 C | 2.04196 | 1.08056
------------------------------------------------------------------------------
number of included internuclear distances: 18
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 11 H | 105.83
1 O | 2 C | 3 C | 111.13
1 O | 2 C | 12 H | 110.26
1 O | 2 C | 13 H | 110.25
3 C | 2 C | 12 H | 108.96
3 C | 2 C | 13 H | 108.97
12 H | 2 C | 13 H | 107.16
2 C | 3 C | 4 O | 118.04
2 C | 3 C | 5 C | 120.03
4 O | 3 C | 5 C | 121.93
3 C | 5 C | 6 C | 118.65
3 C | 5 C | 10 C | 122.09
6 C | 5 C | 10 C | 119.26
5 C | 6 C | 7 C | 120.35
5 C | 6 C | 14 H | 118.55
7 C | 6 C | 14 H | 121.10
6 C | 7 C | 8 C | 120.02
6 C | 7 C | 15 H | 119.95
8 C | 7 C | 15 H | 120.03
7 C | 8 C | 9 C | 120.07
7 C | 8 C | 16 H | 120.01
9 C | 8 C | 16 H | 119.93
8 C | 9 C | 10 C | 119.99
8 C | 9 C | 17 H | 120.13
10 C | 9 C | 17 H | 119.88
5 C | 10 C | 9 C | 120.32
5 C | 10 C | 18 H | 120.52
9 C | 10 C | 18 H | 119.17
------------------------------------------------------------------------------
number of included internuclear angles: 28
==============================================================================
Task times cpu: 6786.4s wall: 6833.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
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NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57401E-07
Largest S eigenvalue : 5.71946E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.57D-07 1.97D-06 2.80D-06 5.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 6838.2
Time prior to 1st pass: 6838.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62085182
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.2645449953 -9.45D+02 8.02D-08 2.12D-09 6871.5
d= 0,ls=0.0,diis 2 -460.2645449952 1.11D-10 5.18D-08 3.00D-09 6905.3
Total DFT energy = -460.264544995225
One electron energy = -1584.073200674415
Coulomb energy = 703.122520239806
Exchange-Corr. energy = -63.642302689084
Nuclear repulsion energy = 484.328438128467
Numeric. integr. density = 71.999938202408
Total iterative time = 67.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913972D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463308 4 O s
97 0.043970 4 O s
Vector 2 Occ=2.000000D+00 E=-1.912879D+01
MO Center= -3.1D+00, -1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463293 1 O s
10 0.035666 1 O s 43 0.030633 2 C s
Vector 3 Occ=2.000000D+00 E=-1.028204D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565239 3 C s 60 0.452936 3 C s
68 0.060705 3 C s 64 0.034351 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023708D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.452906 2 C s
39 0.078167 2 C s 43 0.053012 2 C s
35 0.030133 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020899D+01
MO Center= 2.1D-01, 1.5D-01, 2.5D-02, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.555529 5 C s 118 0.444802 5 C s
262 0.102400 10 C s 263 0.082031 10 C s
126 0.051400 5 C s 130 -0.041998 5 C s
122 0.036187 5 C s 217 -0.036148 8 C s
Vector 6 Occ=2.000000D+00 E=-1.020742D+01
MO Center= 1.1D+00, -7.9D-01, -6.8D-02, r^2= 9.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.555135 10 C s 263 0.444617 10 C s
117 -0.102440 5 C s 118 -0.082018 5 C s
267 0.039944 10 C s 271 0.039554 10 C s
217 0.030143 8 C s 188 -0.028536 7 C s
233 0.027534 9 C s
Vector 7 Occ=2.000000D+00 E=-1.020460D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561909 8 C s 205 0.450208 8 C s
213 0.052650 8 C s 233 0.050774 9 C s
217 -0.050278 8 C s 234 0.040780 9 C s
209 0.037464 8 C s 130 -0.036397 5 C s
175 0.032401 7 C s 176 0.026059 7 C s
Vector 8 Occ=2.000000D+00 E=-1.020136D+01
MO Center= 2.5D+00, -4.7D-01, -2.0D-01, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561954 9 C s 234 0.450208 9 C s
242 0.050989 9 C s 204 -0.050340 8 C s
205 -0.040247 8 C s 238 0.037084 9 C s
217 0.034452 8 C s 262 -0.027581 10 C s
Vector 9 Occ=2.000000D+00 E=-1.020060D+01
MO Center= 6.8D-01, 1.5D+00, -2.0D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540509 6 C s 147 0.432988 6 C s
175 0.162847 7 C s 176 0.130576 7 C s
155 0.041159 6 C s 151 0.038557 6 C s
Vector 10 Occ=2.000000D+00 E=-1.019951D+01
MO Center= 1.8D+00, 1.8D+00, -1.3D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.540072 7 C s 176 0.432653 7 C s
146 -0.163536 6 C s 147 -0.130879 6 C s
184 0.050236 7 C s 217 0.036356 8 C s
180 0.036115 7 C s 188 -0.033555 7 C s
204 -0.031326 8 C s 205 -0.025032 8 C s
Vector 11 Occ=2.000000D+00 E=-1.075216D+00
MO Center= -2.0D+00, 1.5D-01, 2.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.430146 4 O s 97 0.307850 4 O s
64 0.205554 3 C s 6 0.181251 1 O s
89 -0.148456 4 O s 10 0.110080 1 O s
35 0.098392 2 C s 88 -0.096381 4 O s
68 0.094201 3 C s 60 -0.091141 3 C s
Vector 12 Occ=2.000000D+00 E=-1.023923D+00
MO Center= -2.8D+00, -1.2D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.475229 1 O s 10 0.314724 1 O s
93 -0.205450 4 O s 2 -0.160264 1 O s
97 -0.150389 4 O s 35 0.128092 2 C s
1 -0.103899 1 O s 291 0.080758 11 H s
89 0.070267 4 O s 36 -0.067753 2 C px
Vector 13 Occ=2.000000D+00 E=-8.863164D-01
MO Center= 1.4D+00, 4.4D-01, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.220913 5 C s 267 0.220371 10 C s
151 0.205566 6 C s 209 0.200476 8 C s
238 0.198227 9 C s 180 0.192083 7 C s
126 0.085064 5 C s 118 -0.083877 5 C s
263 -0.080087 10 C s 147 -0.074908 6 C s
Vector 14 Occ=2.000000D+00 E=-7.937040D-01
MO Center= 8.9D-01, 2.6D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.260599 5 C s 209 -0.250974 8 C s
180 -0.186135 7 C s 64 0.164371 3 C s
267 0.135166 10 C s 238 -0.124495 9 C s
35 0.114291 2 C s 93 -0.112914 4 O s
97 -0.106315 4 O s 118 -0.097660 5 C s
Vector 15 Occ=2.000000D+00 E=-7.749245D-01
MO Center= 1.5D+00, 4.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.278819 6 C s 238 -0.271778 9 C s
267 -0.224575 10 C s 180 0.218947 7 C s
242 -0.103752 9 C s 147 -0.103040 6 C s
234 0.101227 9 C s 155 0.096207 6 C s
263 0.082955 10 C s 176 -0.081508 7 C s
Vector 16 Occ=2.000000D+00 E=-7.286749D-01
MO Center= -8.3D-01, -7.7D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.342755 2 C s 64 0.178435 3 C s
6 -0.155907 1 O s 209 0.152018 8 C s
31 -0.119639 2 C s 267 -0.117621 10 C s
130 0.109822 5 C s 10 -0.107085 1 O s
66 -0.101228 3 C py 39 0.095866 2 C s
Vector 17 Occ=2.000000D+00 E=-6.490081D-01
MO Center= 7.5D-01, 1.6D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.226632 8 C s 122 0.183885 5 C s
267 -0.172730 10 C s 35 -0.151951 2 C s
64 0.149868 3 C s 180 -0.138756 7 C s
43 0.115387 2 C s 65 0.103377 3 C px
130 -0.103571 5 C s 151 -0.092563 6 C s
Vector 18 Occ=2.000000D+00 E=-6.304892D-01
MO Center= 1.3D+00, 3.7D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.225736 9 C s 151 0.220724 6 C s
180 -0.181687 7 C s 267 -0.179529 10 C s
124 0.133367 5 C py 211 -0.127076 8 C py
120 0.094440 5 C py 35 0.093186 2 C s
207 -0.091095 8 C py 268 0.091117 10 C px
Vector 19 Occ=2.000000D+00 E=-5.786471D-01
MO Center= -4.9D-02, -1.5D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.234203 3 C s 217 0.139346 8 C s
93 -0.138182 4 O s 123 -0.125255 5 C px
97 -0.123746 4 O s 122 -0.108013 5 C s
37 0.106753 2 C py 238 0.104266 9 C s
153 0.102564 6 C py 7 -0.100750 1 O px
Vector 20 Occ=2.000000D+00 E=-5.499065D-01
MO Center= -1.8D-01, -1.6D-01, 6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.214507 2 C s 37 -0.135289 2 C py
74 0.134012 3 C py 8 -0.121944 1 O py
73 0.112436 3 C px 66 0.109562 3 C py
130 -0.104473 5 C s 65 0.098760 3 C px
269 -0.098208 10 C py 362 0.096413 18 H s
Vector 21 Occ=2.000000D+00 E=-5.144346D-01
MO Center= -3.8D-02, 1.5D-01, 4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.142964 4 O px 97 -0.139143 4 O s
64 0.135613 3 C s 210 -0.127942 8 C px
151 -0.120336 6 C s 180 0.114399 7 C s
93 -0.111139 4 O s 66 0.108487 3 C py
8 -0.107931 1 O py 98 0.107891 4 O px
Vector 22 Occ=2.000000D+00 E=-4.853401D-01
MO Center= -1.7D+00, -1.2D+00, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243167 2 C pz 34 0.171254 2 C pz
312 0.154263 13 H s 302 -0.151840 12 H s
67 0.145062 3 C pz 42 0.132776 2 C pz
9 0.130885 1 O pz 96 0.117370 4 O pz
13 0.107420 1 O pz 311 0.107557 13 H s
Vector 23 Occ=2.000000D+00 E=-4.849606D-01
MO Center= -9.6D-02, 1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.223040 2 C s 97 0.165606 4 O s
130 -0.163865 5 C s 95 0.156783 4 O py
65 0.146917 3 C px 93 0.143497 4 O s
74 0.126048 3 C py 91 0.111251 4 O py
99 0.109246 4 O py 72 -0.105147 3 C s
Vector 24 Occ=2.000000D+00 E=-4.753893D-01
MO Center= 2.6D-01, -1.7D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163379 5 C s 7 0.145834 1 O px
72 0.143755 3 C s 268 -0.136208 10 C px
36 -0.128022 2 C px 124 -0.126929 5 C py
182 0.114450 7 C py 43 -0.113289 2 C s
239 0.113298 9 C px 11 0.106398 1 O px
Vector 25 Occ=2.000000D+00 E=-4.651343D-01
MO Center= 1.1D+00, 4.5D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157556 9 C py 153 0.145497 6 C py
122 -0.141285 5 C s 181 -0.111076 7 C px
236 0.111217 9 C py 211 -0.110010 8 C py
94 0.104296 4 O px 209 0.104169 8 C s
149 0.101754 6 C py 182 -0.099263 7 C py
Vector 26 Occ=2.000000D+00 E=-4.489382D-01
MO Center= 1.4D+00, 4.9D-01, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.156808 9 C px 152 0.151072 6 C px
322 -0.132796 14 H s 352 0.129808 17 H s
269 -0.127999 10 C py 182 -0.127244 7 C py
153 -0.124332 6 C py 240 -0.111059 9 C py
235 0.109847 9 C px 148 0.105479 6 C px
Vector 27 Occ=2.000000D+00 E=-4.326865D-01
MO Center= -1.2D+00, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172760 1 O px 94 -0.164962 4 O px
95 0.144216 4 O py 97 0.143806 4 O s
130 0.137643 5 C s 11 0.133251 1 O px
36 -0.130017 2 C px 66 -0.124045 3 C py
37 0.118906 2 C py 3 0.117583 1 O px
Vector 28 Occ=2.000000D+00 E=-4.107015D-01
MO Center= -3.6D-01, -5.9D-03, 8.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.181987 4 O pz 100 0.154815 4 O pz
125 0.153690 5 C pz 67 0.140238 3 C pz
92 0.124068 4 O pz 38 -0.118885 2 C pz
154 0.114319 6 C pz 270 0.111360 10 C pz
9 -0.100082 1 O pz 121 0.097794 5 C pz
Vector 29 Occ=2.000000D+00 E=-3.877856D-01
MO Center= 1.4D+00, 4.1D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.158193 8 C px 152 0.138811 6 C px
181 -0.136345 7 C px 342 0.135855 16 H s
239 -0.134131 9 C px 268 0.133233 10 C px
341 0.117367 16 H s 206 0.111044 8 C px
214 0.100920 8 C px 240 -0.100501 9 C py
Vector 30 Occ=2.000000D+00 E=-3.806754D-01
MO Center= 6.7D-02, 3.9D-01, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247374 4 O pz 100 0.211047 4 O pz
92 0.168544 4 O pz 67 0.138768 3 C pz
212 -0.137375 8 C pz 241 -0.133778 9 C pz
183 -0.123481 7 C pz 270 -0.108653 10 C pz
63 0.094270 3 C pz 154 -0.093191 6 C pz
Vector 31 Occ=2.000000D+00 E=-3.717779D-01
MO Center= 8.7D-01, 3.7D-01, -4.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.136557 8 C py 124 0.127088 5 C py
322 -0.124860 14 H s 182 0.120152 7 C py
153 -0.118501 6 C py 240 0.114853 9 C py
8 0.111865 1 O py 269 -0.110520 10 C py
43 -0.109915 2 C s 352 -0.107685 17 H s
Vector 32 Occ=2.000000D+00 E=-3.565564D-01
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.268568 1 O py 12 0.214980 1 O py
4 0.187580 1 O py 10 -0.182905 1 O s
6 -0.136503 1 O s 94 0.134151 4 O px
7 0.131873 1 O px 66 0.132388 3 C py
11 0.120251 1 O px 98 0.117053 4 O px
Vector 33 Occ=2.000000D+00 E=-2.925005D-01
MO Center= -1.1D+00, -6.9D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.297840 1 O pz 13 0.275450 1 O pz
5 0.204947 1 O pz 212 0.128540 8 C pz
125 -0.123592 5 C pz 183 0.123691 7 C pz
303 0.111953 12 H s 313 -0.112293 13 H s
96 0.110966 4 O pz 270 -0.109054 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.845863D-01
MO Center= -1.7D+00, 2.5D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.265781 4 O py 99 0.258911 4 O py
94 0.250035 4 O px 98 0.243645 4 O px
91 0.186222 4 O py 90 0.173685 4 O px
37 0.160745 2 C py 130 -0.143989 5 C s
123 0.133307 5 C px 217 -0.124065 8 C s
Vector 35 Occ=2.000000D+00 E=-2.810897D-01
MO Center= 1.4D+00, 4.7D-01, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.219498 6 C pz 241 -0.218733 9 C pz
245 -0.181770 9 C pz 158 0.178555 6 C pz
183 0.166918 7 C pz 270 -0.165657 10 C pz
150 0.144223 6 C pz 237 -0.143995 9 C pz
187 0.138745 7 C pz 274 -0.137572 10 C pz
Vector 36 Occ=2.000000D+00 E=-2.774630D-01
MO Center= -3.1D-01, -3.8D-01, 7.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.254493 1 O pz 13 0.238252 1 O pz
125 0.184695 5 C pz 5 0.175317 1 O pz
212 -0.173911 8 C pz 129 0.147510 5 C pz
216 -0.144708 8 C pz 121 0.119471 5 C pz
208 -0.114312 8 C pz 270 0.112004 10 C pz
Vector 37 Occ=0.000000D+00 E=-8.270614D-02
MO Center= 9.7D-02, 2.7D-01, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.303602 5 C pz 71 0.298379 3 C pz
67 0.236040 3 C pz 216 0.235048 8 C pz
100 -0.224241 4 O pz 162 -0.213631 6 C pz
96 -0.202050 4 O pz 220 0.190891 8 C pz
278 -0.186143 10 C pz 212 0.178798 8 C pz
Vector 38 Occ=0.000000D+00 E=-3.666044D-02
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.476873 10 C pz 249 0.452704 9 C pz
191 -0.395330 7 C pz 162 0.359915 6 C pz
274 -0.314874 10 C pz 245 0.311444 9 C pz
158 0.302437 6 C pz 187 -0.303898 7 C pz
154 0.206788 6 C pz 183 -0.206881 7 C pz
Vector 39 Occ=0.000000D+00 E=-1.631741D-02
MO Center= 2.3D+00, -5.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.962143 2 C s 131 4.537665 5 C px
217 3.926696 8 C s 130 3.063449 5 C s
159 -2.328906 6 C s 246 -2.159469 9 C s
354 -1.978738 17 H s 72 1.960251 3 C s
74 1.449353 3 C py 247 1.354260 9 C px
Vector 40 Occ=0.000000D+00 E=-6.856781D-04
MO Center= 1.7D+00, 1.4D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.129436 2 C s 188 -2.361150 7 C s
344 2.295166 16 H s 334 1.940173 15 H s
218 -1.895125 8 C px 364 -1.729588 18 H s
277 -1.648377 10 C py 159 -1.428401 6 C s
131 1.254643 5 C px 247 1.232729 9 C px
Vector 41 Occ=0.000000D+00 E= 5.768331D-03
MO Center= 8.7D-01, 6.3D-01, -4.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.219646 9 C s 217 3.063255 8 C s
334 -2.465921 15 H s 354 2.345592 17 H s
324 -2.270497 14 H s 130 2.195768 5 C s
275 -2.103820 10 C s 190 1.996572 7 C py
160 -1.852362 6 C px 219 -1.830979 8 C py
Vector 42 Occ=0.000000D+00 E= 1.152123D-02
MO Center= 4.7D-01, 8.8D-02, -4.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.019408 12 H s 314 -1.011757 13 H s
220 -0.759288 8 C pz 191 0.564606 7 C pz
46 0.489122 2 C pz 249 0.456207 9 C pz
71 0.401577 3 C pz 216 -0.312124 8 C pz
129 -0.282015 5 C pz 133 -0.264393 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.071800D-02
MO Center= -9.8D-02, -6.4D-02, 5.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 3.962612 18 H s 130 -3.488664 5 C s
277 3.219193 10 C py 334 3.028515 15 H s
344 -3.026258 16 H s 72 -2.870385 3 C s
246 2.779500 9 C s 218 2.417203 8 C px
131 -2.393472 5 C px 190 -2.251901 7 C py
Vector 44 Occ=0.000000D+00 E= 2.543316D-02
MO Center= -8.4D-02, -1.5D+00, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.593306 12 H s 314 -3.579939 13 H s
46 2.370844 2 C pz 75 -1.490718 3 C pz
133 1.019668 5 C pz 249 -0.594903 9 C pz
191 -0.343944 7 C pz 17 -0.246196 1 O pz
104 0.239066 4 O pz 220 0.235810 8 C pz
Vector 45 Occ=0.000000D+00 E= 2.721705D-02
MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.109043 5 C s 354 -4.755361 17 H s
324 -4.227042 14 H s 344 4.122315 16 H s
248 -4.095633 9 C py 218 -3.924395 8 C px
161 3.793864 6 C py 217 3.608903 8 C s
246 -3.359816 9 C s 43 -3.223250 2 C s
Vector 46 Occ=0.000000D+00 E= 3.959354D-02
MO Center= -1.9D-01, -1.4D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.019642 9 C s 130 -9.000566 5 C s
72 -8.247226 3 C s 131 -8.107493 5 C px
161 -5.849177 6 C py 159 4.263070 6 C s
43 -4.045313 2 C s 188 3.930626 7 C s
275 3.899243 10 C s 73 -3.370204 3 C px
Vector 47 Occ=0.000000D+00 E= 5.192918D-02
MO Center= 9.9D-01, 1.4D+00, -5.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.053648 8 C s 130 11.930179 5 C s
188 -8.324492 7 C s 190 6.878183 7 C py
159 -6.270148 6 C s 334 -6.285029 15 H s
43 -5.211343 2 C s 218 -4.983600 8 C px
275 -4.995972 10 C s 324 4.968014 14 H s
Vector 48 Occ=0.000000D+00 E= 5.919582D-02
MO Center= 1.5D+00, 5.3D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.543742 13 H s 304 -1.532797 12 H s
133 1.403453 5 C pz 75 -1.146225 3 C pz
220 -0.860108 8 C pz 162 -0.632712 6 C pz
278 -0.625943 10 C pz 249 0.260836 9 C pz
191 -0.242870 7 C pz 187 0.220174 7 C pz
Vector 49 Occ=0.000000D+00 E= 6.192874D-02
MO Center= -4.2D-03, -1.3D+00, 4.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.061671 2 C s 364 7.137069 18 H s
130 -5.779819 5 C s 354 -5.178792 17 H s
188 5.065675 7 C s 277 4.686725 10 C py
248 -4.210951 9 C py 72 -3.639409 3 C s
275 -3.386112 10 C s 74 2.664004 3 C py
Vector 50 Occ=0.000000D+00 E= 7.390371D-02
MO Center= -2.4D-01, -1.0D+00, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.387402 2 C s 131 16.845560 5 C px
246 -9.683685 9 C s 159 -8.804953 6 C s
74 8.363791 3 C py 45 6.349846 2 C py
73 6.180272 3 C px 188 -5.778344 7 C s
72 5.460304 3 C s 130 5.140354 5 C s
Vector 51 Occ=0.000000D+00 E= 7.745923D-02
MO Center= 1.0D+00, 3.8D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.388981 9 C pz 162 -1.358033 6 C pz
133 1.328248 5 C pz 75 -1.026181 3 C pz
304 -0.731956 12 H s 314 0.722955 13 H s
278 -0.671722 10 C pz 46 -0.464369 2 C pz
313 0.233603 13 H s 303 -0.223218 12 H s
Vector 52 Occ=0.000000D+00 E= 9.624662D-02
MO Center= 1.5D+00, -5.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.979606 2 C s 131 15.542080 5 C px
217 13.830205 8 C s 130 11.760627 5 C s
159 -10.788912 6 C s 246 -8.944840 9 C s
73 7.509098 3 C px 72 7.348104 3 C s
188 -7.256141 7 C s 277 -5.954956 10 C py
Vector 53 Occ=0.000000D+00 E= 9.922166D-02
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.041903 8 C s 130 8.731807 5 C s
248 -7.966268 9 C py 275 -7.071202 10 C s
276 -4.657456 10 C px 131 4.525890 5 C px
73 -4.499999 3 C px 246 -4.480450 9 C s
160 -4.258022 6 C px 354 -4.150868 17 H s
Vector 54 Occ=0.000000D+00 E= 9.980727D-02
MO Center= 6.6D-01, -3.0D-02, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.193975 5 C pz 304 -2.064390 12 H s
278 -1.946918 10 C pz 191 1.921756 7 C pz
314 1.897398 13 H s 162 -1.723807 6 C pz
75 -1.697940 3 C pz 73 -0.444965 3 C px
217 0.402620 8 C s 276 -0.384066 10 C px
Vector 55 Occ=0.000000D+00 E= 1.035781D-01
MO Center= 9.0D-01, 7.1D-02, -4.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.851482 8 C s 159 -14.809315 6 C s
275 -12.596440 10 C s 130 9.388283 5 C s
218 -9.112211 8 C px 188 -8.838109 7 C s
131 8.017825 5 C px 344 7.421418 16 H s
43 6.664293 2 C s 246 -6.198303 9 C s
Vector 56 Occ=0.000000D+00 E= 1.082235D-01
MO Center= 2.5D+00, 1.2D+00, -2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.041848 3 C s 188 -6.783028 7 C s
218 -6.575729 8 C px 334 6.351639 15 H s
277 -6.013696 10 C py 130 5.944959 5 C s
43 5.792617 2 C s 344 5.759518 16 H s
190 -5.391479 7 C py 246 -4.863275 9 C s
Vector 57 Occ=0.000000D+00 E= 1.141305D-01
MO Center= 6.9D-02, -1.4D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.487874 2 C pz 314 -2.446714 13 H s
130 2.268460 5 C s 304 2.233066 12 H s
220 1.788065 8 C pz 191 -1.455835 7 C pz
72 1.340961 3 C s 188 -1.324025 7 C s
190 1.321888 7 C py 217 1.251021 8 C s
Vector 58 Occ=0.000000D+00 E= 1.145268D-01
MO Center= 2.7D+00, 4.5D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.410818 5 C s 190 9.240529 7 C py
72 8.766685 3 C s 188 -8.528825 7 C s
354 8.395813 17 H s 132 7.678604 5 C py
334 -7.449116 15 H s 246 -7.198437 9 C s
277 -6.964342 10 C py 217 6.805118 8 C s
Vector 59 Occ=0.000000D+00 E= 1.187693D-01
MO Center= 1.1D+00, -1.2D-01, -6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.391858 7 C s 246 -14.526472 9 C s
219 -11.692449 8 C py 364 9.886756 18 H s
277 8.588218 10 C py 275 -7.238616 10 C s
248 -6.921203 9 C py 324 -6.763541 14 H s
159 5.826870 6 C s 161 5.006346 6 C py
Vector 60 Occ=0.000000D+00 E= 1.263913D-01
MO Center= 1.6D+00, 2.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.808497 9 C pz 220 3.637586 8 C pz
278 2.766056 10 C pz 191 -2.404040 7 C pz
162 1.425284 6 C pz 133 -1.356802 5 C pz
75 -0.519240 3 C pz 129 -0.499497 5 C pz
158 0.444443 6 C pz 247 -0.414011 9 C px
Vector 61 Occ=0.000000D+00 E= 1.282682D-01
MO Center= 9.8D-01, 3.7D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.516617 8 C s 188 -13.010405 7 C s
130 10.962164 5 C s 218 -9.136217 8 C px
159 -8.843984 6 C s 190 7.499589 7 C py
43 -7.060954 2 C s 246 6.617740 9 C s
73 -5.505432 3 C px 276 -5.272266 10 C px
Vector 62 Occ=0.000000D+00 E= 1.302948D-01
MO Center= 4.8D-01, -1.1D+00, -8.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.422453 5 C s 217 20.441008 8 C s
43 -18.340283 2 C s 246 -14.563441 9 C s
248 -11.476800 9 C py 275 -10.864095 10 C s
218 -10.303129 8 C px 72 9.621069 3 C s
219 -7.952814 8 C py 131 7.730712 5 C px
Vector 63 Occ=0.000000D+00 E= 1.391978D-01
MO Center= 6.4D-02, -5.7D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.302524 12 H s 314 -5.296246 13 H s
133 4.717266 5 C pz 46 4.506607 2 C pz
75 -3.000032 3 C pz 162 -2.617004 6 C pz
191 1.197180 7 C pz 249 -0.866039 9 C pz
73 -0.422593 3 C px 44 0.408163 2 C px
Vector 64 Occ=0.000000D+00 E= 1.407498D-01
MO Center= 6.6D-02, 6.9D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.741526 8 C s 275 -14.117092 10 C s
159 -12.863579 6 C s 190 10.270448 7 C py
161 -9.292683 6 C py 72 -8.353299 3 C s
189 -8.394477 7 C px 276 -7.934744 10 C px
73 -6.809043 3 C px 324 5.915914 14 H s
Vector 65 Occ=0.000000D+00 E= 1.486758D-01
MO Center= 3.4D-01, 1.4D+00, 9.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.632414 2 C s 246 -21.778760 9 C s
74 16.465187 3 C py 131 15.533826 5 C px
73 14.630030 3 C px 188 13.828035 7 C s
161 13.601785 6 C py 190 -12.518484 7 C py
217 -12.334186 8 C s 324 -9.938535 14 H s
Vector 66 Occ=0.000000D+00 E= 1.569387D-01
MO Center= 1.9D-01, -1.8D-02, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 6.154834 5 C pz 278 -4.426945 10 C pz
75 -3.249534 3 C pz 314 2.731256 13 H s
304 -2.715777 12 H s 191 -1.732120 7 C pz
249 1.426428 9 C pz 131 0.949508 5 C px
42 0.554176 2 C pz 220 0.517068 8 C pz
Vector 67 Occ=0.000000D+00 E= 1.590713D-01
MO Center= -3.9D-01, -4.7D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 6.503688 2 C pz 304 5.682246 12 H s
314 -5.678291 13 H s 75 -3.881175 3 C pz
162 2.819382 6 C pz 249 1.376158 9 C pz
191 -1.297541 7 C pz 220 -0.702912 8 C pz
44 0.579609 2 C px 73 -0.540918 3 C px
Vector 68 Occ=0.000000D+00 E= 1.624601D-01
MO Center= -6.8D-01, -1.1D+00, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.044561 2 C s 246 -14.997573 9 C s
131 13.237589 5 C px 73 8.918056 3 C px
74 7.727056 3 C py 276 6.650418 10 C px
248 -6.148219 9 C py 354 -6.029235 17 H s
44 5.699402 2 C px 189 5.482388 7 C px
Vector 69 Occ=0.000000D+00 E= 1.659470D-01
MO Center= 1.1D+00, 8.8D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.726869 7 C s 246 -15.723154 9 C s
217 -13.278066 8 C s 43 12.910355 2 C s
219 -12.648411 8 C py 189 9.743113 7 C px
73 7.234201 3 C px 130 -7.018328 5 C s
74 6.079900 3 C py 334 -5.655361 15 H s
Vector 70 Occ=0.000000D+00 E= 1.706820D-01
MO Center= 4.8D-01, -4.6D-02, -6.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.732590 5 C pz 162 -4.090756 6 C pz
191 4.037204 7 C pz 220 -3.947890 8 C pz
278 -3.308180 10 C pz 249 3.285556 9 C pz
313 -1.575165 13 H s 303 1.556179 12 H s
75 -1.344175 3 C pz 314 1.041050 13 H s
Vector 71 Occ=0.000000D+00 E= 1.737252D-01
MO Center= 5.0D-01, 2.3D-01, 2.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.329153 9 C s 217 -22.004730 8 C s
43 -20.337451 2 C s 188 -15.944761 7 C s
275 15.878824 10 C s 74 -13.164402 3 C py
247 11.760275 9 C px 219 10.635834 8 C py
159 10.009467 6 C s 248 8.881124 9 C py
Vector 72 Occ=0.000000D+00 E= 1.784396D-01
MO Center= 3.1D-01, -1.4D+00, 1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.799635 8 C s 275 -18.072948 10 C s
159 -13.741831 6 C s 364 13.520660 18 H s
248 -12.211580 9 C py 218 -9.999837 8 C px
276 -9.467044 10 C px 277 9.072384 10 C py
130 8.926524 5 C s 354 -7.518804 17 H s
Vector 73 Occ=0.000000D+00 E= 1.868931D-01
MO Center= -4.1D-01, 2.1D-01, 8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -46.654988 7 C s 130 42.800095 5 C s
72 32.254215 3 C s 43 -17.545482 2 C s
132 16.197772 5 C py 276 15.381287 10 C px
248 13.303543 9 C py 277 -11.303670 10 C py
131 10.624510 5 C px 160 10.614841 6 C px
Vector 74 Occ=0.000000D+00 E= 2.002271D-01
MO Center= 2.4D-01, 2.6D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 44.437112 9 C s 188 -28.257278 7 C s
219 27.635313 8 C py 275 26.000929 10 C s
217 -22.541927 8 C s 248 19.946267 9 C py
189 -13.464135 7 C px 247 11.954965 9 C px
130 -11.425508 5 C s 72 -7.352161 3 C s
Vector 75 Occ=0.000000D+00 E= 2.089114D-01
MO Center= 6.8D-01, -9.8D-02, -2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 61.381830 5 C s 246 -59.918523 9 C s
72 44.265261 3 C s 131 27.073555 5 C px
43 -25.498813 2 C s 217 25.033724 8 C s
189 22.831007 7 C px 161 22.468976 6 C py
219 -22.308802 8 C py 275 -18.862723 10 C s
Vector 76 Occ=0.000000D+00 E= 2.151336D-01
MO Center= 1.3D+00, 1.2D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.868995 8 C s 159 -23.532068 6 C s
275 -16.470447 10 C s 189 -13.763066 7 C px
72 -12.588858 3 C s 188 -11.705036 7 C s
43 10.561354 2 C s 218 -8.222150 8 C px
246 7.812121 9 C s 190 6.516400 7 C py
Vector 77 Occ=0.000000D+00 E= 2.206079D-01
MO Center= 1.3D-02, -8.4D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 6.005920 10 C pz 249 -5.066105 9 C pz
162 4.447134 6 C pz 133 -4.378133 5 C pz
220 4.089723 8 C pz 191 -3.997557 7 C pz
46 3.438647 2 C pz 304 2.754672 12 H s
314 -2.727890 13 H s 313 -2.078258 13 H s
Vector 78 Occ=0.000000D+00 E= 2.208436D-01
MO Center= -1.0D-01, -2.2D-02, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 71.430713 8 C s 159 -44.852015 6 C s
131 37.542791 5 C px 188 -35.456804 7 C s
43 32.057620 2 C s 130 30.956816 5 C s
275 -29.270003 10 C s 190 15.636652 7 C py
218 -14.561983 8 C px 132 13.954051 5 C py
Vector 79 Occ=0.000000D+00 E= 2.254978D-01
MO Center= -1.7D-01, -2.4D-01, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.466553 2 C s 131 35.876829 5 C px
74 29.233646 3 C py 188 -27.772478 7 C s
159 -27.221310 6 C s 73 22.354984 3 C px
247 17.773377 9 C px 219 16.538734 8 C py
72 14.296091 3 C s 276 13.281388 10 C px
Vector 80 Occ=0.000000D+00 E= 2.350477D-01
MO Center= 5.2D-02, 1.2D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.995118 5 C s 246 -19.966407 9 C s
72 19.299999 3 C s 43 -17.595766 2 C s
189 13.843427 7 C px 217 -12.751037 8 C s
74 -11.975640 3 C py 131 9.793897 5 C px
219 -9.101960 8 C py 159 8.456523 6 C s
Vector 81 Occ=0.000000D+00 E= 2.622972D-01
MO Center= 8.1D-01, 6.1D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.771165 8 C s 275 -21.914934 10 C s
219 -14.444238 8 C py 188 13.563241 7 C s
190 13.206810 7 C py 247 -13.073602 9 C px
246 -12.626700 9 C s 248 -12.604492 9 C py
160 -10.442462 6 C px 72 -8.707437 3 C s
Vector 82 Occ=0.000000D+00 E= 2.656066D-01
MO Center= 1.2D+00, 2.0D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 44.651714 7 C s 246 -28.391215 9 C s
219 -23.882892 8 C py 159 18.110589 6 C s
277 15.575768 10 C py 218 14.538844 8 C px
248 -14.293895 9 C py 247 -14.158636 9 C px
189 13.866295 7 C px 130 -13.394061 5 C s
Vector 83 Occ=0.000000D+00 E= 2.712079D-01
MO Center= 8.5D-02, 2.6D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 43.364189 7 C s 246 -34.671050 9 C s
43 23.094072 2 C s 219 -22.840735 8 C py
217 -18.865510 8 C s 189 16.198601 7 C px
130 -15.650312 5 C s 159 11.488700 6 C s
132 -8.800926 5 C py 74 8.717645 3 C py
Vector 84 Occ=0.000000D+00 E= 2.763094D-01
MO Center= -4.7D-01, -6.6D-01, 8.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.074069 8 C s 72 -32.729232 3 C s
276 -24.955190 10 C px 73 -23.028187 3 C px
188 22.917954 7 C s 248 -22.779790 9 C py
246 21.875758 9 C s 161 -21.416773 6 C py
275 -19.446088 10 C s 131 -18.068494 5 C px
Vector 85 Occ=0.000000D+00 E= 2.827267D-01
MO Center= -2.0D+00, 1.2D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.351497 5 C pz 46 -4.159118 2 C pz
304 -4.029713 12 H s 314 3.870504 13 H s
162 -3.323809 6 C pz 278 -2.631830 10 C pz
75 -2.291893 3 C pz 104 2.066497 4 O pz
191 1.994110 7 C pz 303 -1.645199 12 H s
Vector 86 Occ=0.000000D+00 E= 2.843262D-01
MO Center= 9.2D-01, 2.6D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.724697 5 C s 43 -24.128655 2 C s
246 -22.786828 9 C s 72 20.017416 3 C s
217 18.875171 8 C s 161 14.717010 6 C py
218 -13.055296 8 C px 188 -11.756197 7 C s
275 -11.157060 10 C s 219 -10.625126 8 C py
Vector 87 Occ=0.000000D+00 E= 2.891554D-01
MO Center= 1.1D+00, -2.8D-02, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.185779 2 C s 188 -15.648942 7 C s
247 15.272002 9 C px 159 -14.356420 6 C s
73 13.552372 3 C px 276 11.396480 10 C px
72 10.373944 3 C s 160 10.258649 6 C px
218 -9.148860 8 C px 354 -9.084308 17 H s
Vector 88 Occ=0.000000D+00 E= 3.022976D-01
MO Center= -1.4D+00, -7.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.165596 2 C s 217 -43.280464 8 C s
73 25.240399 3 C px 276 24.295507 10 C px
74 22.096940 3 C py 246 -19.533356 9 C s
72 19.290099 3 C s 131 18.599307 5 C px
160 13.531878 6 C px 275 13.338238 10 C s
Vector 89 Occ=0.000000D+00 E= 3.127823D-01
MO Center= -1.2D+00, -8.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 32.063575 9 C s 43 -25.791392 2 C s
72 -18.977487 3 C s 131 -17.803020 5 C px
276 -12.657515 10 C px 161 -10.451167 6 C py
73 -9.675482 3 C px 130 -9.697238 5 C s
74 -9.499489 3 C py 219 9.032661 8 C py
Vector 90 Occ=0.000000D+00 E= 3.143883D-01
MO Center= -2.6D+00, -9.0D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 8.544781 2 C pz 75 -5.684258 3 C pz
314 -5.594406 13 H s 304 5.456736 12 H s
17 -2.731317 1 O pz 104 2.087782 4 O pz
313 -1.763389 13 H s 303 1.459322 12 H s
42 1.439014 2 C pz 44 1.127242 2 C px
Vector 91 Occ=0.000000D+00 E= 3.188235D-01
MO Center= 5.5D-01, 6.5D-01, -5.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.147050 5 C s 43 23.571636 2 C s
188 22.796024 7 C s 74 20.552874 3 C py
190 -14.531147 7 C py 132 -14.283898 5 C py
72 -11.935585 3 C s 248 -11.187530 9 C py
218 10.781791 8 C px 73 8.680044 3 C px
Vector 92 Occ=0.000000D+00 E= 3.243213D-01
MO Center= -7.5D-01, -2.3D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.993092 5 C s 131 16.827304 5 C px
72 15.896322 3 C s 188 -15.815045 7 C s
246 -15.273016 9 C s 74 11.995610 3 C py
159 -9.353830 6 C s 161 8.349746 6 C py
276 7.800365 10 C px 160 7.534800 6 C px
Vector 93 Occ=0.000000D+00 E= 3.328159D-01
MO Center= 1.2D+00, 7.2D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.944923 7 C s 248 -23.300952 9 C py
246 -21.755835 9 C s 275 -14.591933 10 C s
190 -13.989759 7 C py 219 -13.511610 8 C py
277 13.049648 10 C py 217 12.201130 8 C s
161 11.521604 6 C py 160 -11.022154 6 C px
Vector 94 Occ=0.000000D+00 E= 3.388810D-01
MO Center= 8.7D-01, 7.9D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 49.690635 8 C s 159 -24.327799 6 C s
218 -21.074840 8 C px 275 -20.571177 10 C s
72 -18.519690 3 C s 276 -17.571915 10 C px
43 12.630228 2 C s 160 -12.386329 6 C px
190 11.786327 7 C py 189 -10.367629 7 C px
Vector 95 Occ=0.000000D+00 E= 3.524756D-01
MO Center= -9.1D-02, 1.5D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.682391 2 C s 74 26.118222 3 C py
217 -24.723526 8 C s 130 -22.943470 5 C s
73 20.932470 3 C px 132 -14.431792 5 C py
161 14.438798 6 C py 276 13.852673 10 C px
190 -13.374836 7 C py 188 12.871166 7 C s
Vector 96 Occ=0.000000D+00 E= 3.690301D-01
MO Center= -1.3D+00, -7.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.372570 8 C s 72 -25.163061 3 C s
276 -19.250318 10 C px 43 -17.521061 2 C s
74 -17.400146 3 C py 160 -16.601457 6 C px
73 -16.453576 3 C px 275 -14.819952 10 C s
188 13.123184 7 C s 246 12.582956 9 C s
Vector 97 Occ=0.000000D+00 E= 3.760792D-01
MO Center= 4.5D-02, -9.4D-02, 4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.571991 8 C s 159 -10.284414 6 C s
190 7.741299 7 C py 275 -7.420442 10 C s
276 -7.056116 10 C px 188 -6.684246 7 C s
131 6.417976 5 C px 130 6.369914 5 C s
248 -5.956667 9 C py 160 -5.677831 6 C px
Vector 98 Occ=0.000000D+00 E= 4.032698D-01
MO Center= -2.5D-01, -1.5D-02, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.591820 5 C s 246 -29.659645 9 C s
72 21.901288 3 C s 131 20.610434 5 C px
217 15.916673 8 C s 188 -13.294352 7 C s
159 -12.696362 6 C s 14 11.034644 1 O s
161 10.430801 6 C py 275 -10.127496 10 C s
Vector 99 Occ=0.000000D+00 E= 4.107927D-01
MO Center= -9.1D-02, -4.6D-01, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.288992 2 C s 131 23.133871 5 C px
74 14.290010 3 C py 217 14.196881 8 C s
159 -13.775023 6 C s 246 -12.392335 9 C s
14 -10.552437 1 O s 364 9.556261 18 H s
271 -8.814888 10 C s 275 -8.768695 10 C s
Vector 100 Occ=0.000000D+00 E= 4.145350D-01
MO Center= -1.4D+00, -1.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.298186 2 C s 130 -33.255733 5 C s
72 -24.161245 3 C s 188 16.982099 7 C s
246 12.775831 9 C s 161 -12.271906 6 C py
74 11.737276 3 C py 73 10.624012 3 C px
189 -8.811513 7 C px 160 -8.158975 6 C px
Vector 101 Occ=0.000000D+00 E= 4.357236D-01
MO Center= 1.4D+00, 5.0D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.482201 7 C s 72 9.962843 3 C s
217 -9.856248 8 C s 130 7.369897 5 C s
275 6.989027 10 C s 276 6.730801 10 C px
242 -5.962200 9 C s 160 5.838275 6 C px
155 4.691917 6 C s 248 4.671579 9 C py
Vector 102 Occ=0.000000D+00 E= 4.370889D-01
MO Center= 1.9D+00, 5.8D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.445156 2 C s 217 -13.931735 8 C s
276 11.150149 10 C px 74 9.100696 3 C py
131 8.112208 5 C px 246 -7.667410 9 C s
73 7.618232 3 C px 72 6.570192 3 C s
218 6.055027 8 C px 160 5.712190 6 C px
Vector 103 Occ=0.000000D+00 E= 4.401038D-01
MO Center= 1.1D+00, 3.6D-01, -7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.077000 5 C pz 75 -1.191256 3 C pz
278 -1.167156 10 C pz 162 -0.896210 6 C pz
42 -0.673543 2 C pz 71 0.569340 3 C pz
217 -0.480466 8 C s 202 0.404486 7 C dyz
229 0.393567 8 C dxz 289 -0.369098 10 C dyz
Vector 104 Occ=0.000000D+00 E= 4.572769D-01
MO Center= 3.1D-01, 1.6D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.765822 8 C s 131 11.143432 5 C px
246 -9.534252 9 C s 101 7.271362 4 O s
275 -6.550214 10 C s 132 6.369755 5 C py
130 6.222244 5 C s 74 -6.085222 3 C py
14 -5.462329 1 O s 155 -5.453116 6 C s
Vector 105 Occ=0.000000D+00 E= 4.672810D-01
MO Center= -1.4D+00, -1.3D+00, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.539629 2 C pz 304 3.879179 12 H s
314 -3.855730 13 H s 303 2.661841 12 H s
313 -2.607650 13 H s 75 -1.769114 3 C pz
278 1.291539 10 C pz 17 -1.156599 1 O pz
249 -0.871698 9 C pz 302 -0.830308 12 H s
Vector 106 Occ=0.000000D+00 E= 4.732160D-01
MO Center= 8.2D-02, 3.6D-02, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.174106 5 C s 43 14.858032 2 C s
246 13.682880 9 C s 72 -11.969831 3 C s
189 -7.751849 7 C px 161 -6.989656 6 C py
219 6.938071 8 C py 184 -5.657613 7 C s
68 5.523104 3 C s 74 5.077098 3 C py
Vector 107 Occ=0.000000D+00 E= 4.847548D-01
MO Center= 6.0D-01, 4.8D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.112694 5 C s 43 -24.690292 2 C s
72 21.109282 3 C s 188 -16.567064 7 C s
246 -10.059865 9 C s 160 9.594565 6 C px
189 9.289776 7 C px 74 -7.998585 3 C py
277 -7.751780 10 C py 161 6.595150 6 C py
Vector 108 Occ=0.000000D+00 E= 4.933416D-01
MO Center= 9.3D-02, 4.4D-02, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.853089 8 C s 43 -16.969687 2 C s
275 -15.858739 10 C s 131 -11.492335 5 C px
74 -11.063241 3 C py 68 -10.704612 3 C s
248 -10.637358 9 C py 276 -10.374424 10 C px
72 -8.163124 3 C s 271 7.718218 10 C s
Vector 109 Occ=0.000000D+00 E= 5.009539D-01
MO Center= -2.5D-01, -8.7D-01, 8.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.346655 10 C pz 274 -0.834056 10 C pz
43 0.798065 2 C s 271 -0.791116 10 C s
75 0.713826 3 C pz 314 -0.704575 13 H s
303 -0.699110 12 H s 188 0.655424 7 C s
46 -0.624105 2 C pz 242 0.611028 9 C s
Vector 110 Occ=0.000000D+00 E= 5.025568D-01
MO Center= 1.2D+00, -2.7D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.209939 10 C s 242 9.502461 9 C s
246 -8.429044 9 C s 188 4.872949 7 C s
218 4.799792 8 C px 132 -4.714494 5 C py
74 4.570426 3 C py 213 -4.337361 8 C s
190 -4.152258 7 C py 101 -3.924849 4 O s
Vector 111 Occ=0.000000D+00 E= 5.146761D-01
MO Center= 8.2D-01, 6.0D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.911253 7 C s 43 17.638984 2 C s
130 -14.304592 5 C s 74 9.565870 3 C py
184 -7.492810 7 C s 132 -7.220772 5 C py
213 7.200676 8 C s 248 -7.169671 9 C py
246 -6.773361 9 C s 219 -6.042661 8 C py
Vector 112 Occ=0.000000D+00 E= 5.156494D-01
MO Center= 2.3D+00, 4.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.611688 7 C s 43 2.450157 2 C s
130 -1.799906 5 C s 46 1.388427 2 C pz
314 -1.348932 13 H s 304 1.183399 12 H s
74 1.174474 3 C py 184 -0.903614 7 C s
213 0.897620 8 C s 39 0.887379 2 C s
Vector 113 Occ=0.000000D+00 E= 5.195170D-01
MO Center= -7.3D-01, -1.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.928778 8 C s 188 -13.008296 7 C s
39 11.721281 2 C s 130 11.121085 5 C s
131 8.921972 5 C px 132 8.622845 5 C py
74 -6.707665 3 C py 73 -6.639129 3 C px
246 6.004055 9 C s 160 -5.521019 6 C px
Vector 114 Occ=0.000000D+00 E= 5.256669D-01
MO Center= 1.1D+00, 5.1D-01, -6.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.455930 5 C pz 191 0.935334 7 C pz
187 -0.874503 7 C pz 303 -0.743393 12 H s
42 -0.690148 2 C pz 313 0.675756 13 H s
245 0.664156 9 C pz 278 -0.627470 10 C pz
75 -0.567872 3 C pz 217 0.560305 8 C s
Vector 115 Occ=0.000000D+00 E= 5.598433D-01
MO Center= -1.9D-01, -6.4D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -3.044732 13 H s 42 2.946638 2 C pz
46 2.950148 2 C pz 75 -2.848771 3 C pz
303 2.724842 12 H s 304 1.198638 12 H s
278 1.150968 10 C pz 314 -1.058781 13 H s
162 0.981952 6 C pz 249 -0.911378 9 C pz
Vector 116 Occ=0.000000D+00 E= 5.612601D-01
MO Center= -3.7D-01, -5.8D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.664309 2 C s 188 9.110517 7 C s
130 -7.166475 5 C s 217 6.402963 8 C s
72 -6.322584 3 C s 39 6.114937 2 C s
160 -5.939223 6 C px 68 5.465829 3 C s
155 -4.886469 6 C s 184 4.596727 7 C s
Vector 117 Occ=0.000000D+00 E= 5.713332D-01
MO Center= 2.7D-01, 9.3D-02, 1.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.596894 5 C pz 46 1.997278 2 C pz
304 2.007049 12 H s 314 -1.982420 13 H s
75 -1.827683 3 C pz 42 -1.565090 2 C pz
278 -1.378141 10 C pz 249 1.327115 9 C pz
158 -0.991819 6 C pz 245 -0.907722 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.847915D-01
MO Center= -7.2D-01, -1.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -21.793231 9 C s 72 21.002522 3 C s
217 -20.006132 8 C s 43 -17.744331 2 C s
130 17.166273 5 C s 159 14.123097 6 C s
189 14.062380 7 C px 161 11.976444 6 C py
219 -10.331129 8 C py 190 -8.954849 7 C py
Vector 119 Occ=0.000000D+00 E= 5.918753D-01
MO Center= 1.1D+00, 3.7D-01, -6.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.264645 2 C pz 133 1.771256 5 C pz
220 1.665061 8 C pz 216 -1.532595 8 C pz
313 -1.208115 13 H s 303 1.155011 12 H s
71 -1.091135 3 C pz 191 -1.080548 7 C pz
249 -1.045225 9 C pz 187 1.003655 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.068648D-01
MO Center= 1.4D+00, 1.5D-01, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.993885 8 C s 43 -18.098582 2 C s
213 -14.164407 8 C s 242 12.181756 9 C s
276 -11.302912 10 C px 275 -10.784603 10 C s
184 9.114562 7 C s 248 -8.784133 9 C py
271 -8.183465 10 C s 72 -7.911389 3 C s
Vector 121 Occ=0.000000D+00 E= 6.090793D-01
MO Center= 7.5D-01, 9.8D-03, -4.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.849498 2 C pz 162 1.528044 6 C pz
217 1.380902 8 C s 303 1.243930 12 H s
191 -1.207682 7 C pz 313 -1.166620 13 H s
158 -1.159612 6 C pz 274 1.130998 10 C pz
278 -1.051129 10 C pz 314 0.956106 13 H s
Vector 122 Occ=0.000000D+00 E= 6.165537D-01
MO Center= -1.3D+00, -1.1D+00, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.130154 9 C s 72 -19.447205 3 C s
130 -19.075447 5 C s 131 -17.302384 5 C px
43 -13.394507 2 C s 73 -13.064598 3 C px
159 12.034031 6 C s 161 -11.066116 6 C py
74 -10.611341 3 C py 276 -10.205634 10 C px
Vector 123 Occ=0.000000D+00 E= 6.205627D-01
MO Center= 1.1D+00, 2.2D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.608495 8 C s 131 15.895913 5 C px
130 15.795061 5 C s 159 -15.859666 6 C s
275 -14.311928 10 C s 68 12.193724 3 C s
188 -12.144824 7 C s 248 -11.252959 9 C py
242 9.854648 9 C s 276 -8.173492 10 C px
Vector 124 Occ=0.000000D+00 E= 6.278435D-01
MO Center= 5.4D-01, -4.2D-01, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.028851 2 C s 39 13.807025 2 C s
74 12.191520 3 C py 73 11.828403 3 C px
217 -11.364029 8 C s 184 -9.464033 7 C s
130 -8.992247 5 C s 277 -8.514978 10 C py
247 7.728547 9 C px 242 7.317051 9 C s
Vector 125 Occ=0.000000D+00 E= 6.286920D-01
MO Center= 8.2D-02, -2.6D-01, 5.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.443284 2 C s 42 1.895992 2 C pz
39 1.753458 2 C s 74 1.683964 3 C py
73 1.667703 3 C px 159 -1.540479 6 C s
313 -1.281119 13 H s 71 -1.224153 3 C pz
277 -1.229382 10 C py 191 1.131432 7 C pz
Vector 126 Occ=0.000000D+00 E= 6.326742D-01
MO Center= 1.3D+00, 2.9D-01, -9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.637201 2 C s 159 -24.346427 6 C s
217 24.333500 8 C s 131 16.060749 5 C px
188 -15.864815 7 C s 213 -15.372955 8 C s
275 -11.861068 10 C s 39 11.417529 2 C s
74 11.464701 3 C py 246 -11.212725 9 C s
Vector 127 Occ=0.000000D+00 E= 6.396545D-01
MO Center= 1.0D+00, 3.9D-01, -4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.417119 5 C pz 278 -2.969807 10 C pz
162 -2.839024 6 C pz 249 2.569857 9 C pz
220 -2.442490 8 C pz 191 2.397717 7 C pz
129 -1.611783 5 C pz 158 1.511464 6 C pz
216 1.371047 8 C pz 245 -1.249842 9 C pz
Vector 128 Occ=0.000000D+00 E= 6.423702D-01
MO Center= 1.3D+00, 2.8D-01, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.831456 7 C s 219 -16.344566 8 C py
247 -14.657391 9 C px 130 -13.317615 5 C s
246 -11.290937 9 C s 72 -10.852641 3 C s
159 10.504918 6 C s 155 9.087460 6 C s
275 -8.993534 10 C s 277 8.269799 10 C py
Vector 129 Occ=0.000000D+00 E= 6.598732D-01
MO Center= 1.4D-01, -2.4D-01, 2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.625664 2 C s 131 18.489389 5 C px
159 -11.144510 6 C s 74 9.237982 3 C py
68 -9.044743 3 C s 73 8.436772 3 C px
246 -7.520652 9 C s 213 7.415643 8 C s
184 6.816110 7 C s 39 6.760659 2 C s
Vector 130 Occ=0.000000D+00 E= 6.637164D-01
MO Center= 1.2D+00, 3.4D-01, -7.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.163857 5 C pz 43 1.119564 2 C s
46 -1.026369 2 C pz 133 0.888055 5 C pz
71 0.880164 3 C pz 304 -0.701881 12 H s
42 -0.638746 2 C pz 303 -0.639296 12 H s
314 0.627894 13 H s 245 0.574811 9 C pz
Vector 131 Occ=0.000000D+00 E= 6.714040D-01
MO Center= 9.3D-01, 3.4D-01, -9.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.988833 8 C s 130 11.852965 5 C s
188 -6.704239 7 C s 275 -6.036127 10 C s
218 -5.724992 8 C px 131 5.374848 5 C px
159 -5.383331 6 C s 246 -4.773901 9 C s
43 -4.716783 2 C s 72 3.920939 3 C s
Vector 132 Occ=0.000000D+00 E= 6.715821D-01
MO Center= 1.5D+00, 1.1D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 54.409052 8 C s 130 47.551505 5 C s
188 -27.010990 7 C s 275 -23.160858 10 C s
218 -22.938067 8 C px 43 -21.934518 2 C s
131 20.116833 5 C px 159 -20.078497 6 C s
246 -17.976916 9 C s 72 15.906141 3 C s
Vector 133 Occ=0.000000D+00 E= 6.754420D-01
MO Center= 9.7D-01, 1.4D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.669596 8 C s 246 -13.164653 9 C s
248 -11.775419 9 C py 242 11.394851 9 C s
275 -10.962703 10 C s 184 -9.497618 7 C s
131 8.631418 5 C px 219 -6.851004 8 C py
130 6.701790 5 C s 276 -6.479037 10 C px
Vector 134 Occ=0.000000D+00 E= 6.775679D-01
MO Center= 8.1D-01, 9.0D-01, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 24.912952 9 C s 43 -22.614538 2 C s
188 -22.587267 7 C s 190 19.499470 7 C py
161 -17.474652 6 C py 248 14.531906 9 C py
132 13.400474 5 C py 74 -13.105665 3 C py
277 -13.085992 10 C py 131 -9.757540 5 C px
Vector 135 Occ=0.000000D+00 E= 6.915323D-01
MO Center= 5.9D-01, 1.7D-01, -1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.292903 3 C pz 42 -0.862102 2 C pz
129 -0.681143 5 C pz 55 -0.550883 2 C dxz
231 -0.531940 8 C dyz 302 -0.487880 12 H s
312 0.485347 13 H s 200 -0.461551 7 C dxz
274 0.397428 10 C pz 86 0.378582 3 C dyz
Vector 136 Occ=0.000000D+00 E= 7.073334D-01
MO Center= 2.6D-01, 1.8D-01, 1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.297708 2 C s 74 11.990093 3 C py
271 -8.612188 10 C s 131 8.368867 5 C px
155 8.046331 6 C s 159 -7.993186 6 C s
73 7.371767 3 C px 130 -5.888445 5 C s
126 -5.620966 5 C s 132 -5.585192 5 C py
Vector 137 Occ=0.000000D+00 E= 7.147231D-01
MO Center= 6.0D-01, 1.0D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.762118 9 C s 131 -11.793059 5 C px
126 9.527767 5 C s 39 -9.294623 2 C s
242 -8.228380 9 C s 72 -7.321652 3 C s
43 -7.045782 2 C s 248 6.430994 9 C py
130 -6.192220 5 C s 155 5.963677 6 C s
Vector 138 Occ=0.000000D+00 E= 7.313558D-01
MO Center= -2.9D-01, -2.0D-01, 7.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.365949 3 C s 126 -14.541727 5 C s
39 -10.392853 2 C s 271 10.248408 10 C s
188 -7.990005 7 C s 217 7.431014 8 C s
14 7.322926 1 O s 184 6.495374 7 C s
130 6.421386 5 C s 213 -5.380178 8 C s
Vector 139 Occ=0.000000D+00 E= 7.421459D-01
MO Center= 5.9D-01, 1.6D-01, -1.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.760426 2 C pz 129 1.663892 5 C pz
42 1.575838 2 C pz 133 -1.450258 5 C pz
71 -1.338933 3 C pz 314 -1.244522 13 H s
304 1.228090 12 H s 313 -1.137693 13 H s
278 1.126404 10 C pz 303 1.119720 12 H s
Vector 140 Occ=0.000000D+00 E= 7.666001D-01
MO Center= 7.4D-02, 6.0D-02, 3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.250978 2 C pz 71 -1.128611 3 C pz
274 -0.735810 10 C pz 187 -0.637428 7 C pz
158 0.533497 6 C pz 313 -0.515530 13 H s
303 0.491845 12 H s 245 0.451888 9 C pz
340 0.449825 15 H pz 55 0.447325 2 C dxz
Vector 141 Occ=0.000000D+00 E= 7.709576D-01
MO Center= 1.6D+00, 5.6D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.228444 6 C s 184 -14.016383 7 C s
271 13.832409 10 C s 126 -12.788445 5 C s
213 11.583492 8 C s 242 -11.290158 9 C s
218 -5.328679 8 C px 127 -5.133956 5 C px
214 -4.964105 8 C px 275 -4.944437 10 C s
Vector 142 Occ=0.000000D+00 E= 7.789169D-01
MO Center= 1.4D+00, 2.2D-01, -9.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.896887 9 C s 188 -12.949809 7 C s
39 9.490109 2 C s 215 -8.260030 8 C py
217 7.950478 8 C s 242 -7.723792 9 C s
219 7.620238 8 C py 185 7.577276 7 C px
190 7.158373 7 C py 43 -6.644154 2 C s
Vector 143 Occ=0.000000D+00 E= 7.911448D-01
MO Center= 8.5D-01, 2.0D-01, -4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.028893 8 C s 72 14.365715 3 C s
130 11.204390 5 C s 39 -11.120189 2 C s
188 -10.057727 7 C s 276 8.978672 10 C px
161 7.626472 6 C py 246 -7.287996 9 C s
275 6.820453 10 C s 160 6.657408 6 C px
Vector 144 Occ=0.000000D+00 E= 8.004311D-01
MO Center= -5.2D-01, -2.1D-01, 9.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.939767 3 C pz 129 -0.919763 5 C pz
133 0.776401 5 C pz 245 -0.673350 9 C pz
274 0.663860 10 C pz 300 -0.619890 11 H pz
42 -0.615761 2 C pz 84 -0.574199 3 C dxz
289 0.548842 10 C dyz 142 0.539315 5 C dxz
Vector 145 Occ=0.000000D+00 E= 8.109121D-01
MO Center= -3.2D-01, 2.7D-02, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.465999 2 C s 39 9.890084 2 C s
217 7.478946 8 C s 74 -6.793658 3 C py
271 6.444964 10 C s 70 5.655392 3 C py
188 5.676123 7 C s 73 -5.578921 3 C px
185 -4.740879 7 C px 276 -4.664092 10 C px
Vector 146 Occ=0.000000D+00 E= 8.513403D-01
MO Center= -3.6D-02, -3.3D-01, 5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.789508 5 C py 272 -8.969299 10 C px
43 8.795399 2 C s 39 8.137884 2 C s
130 -8.062162 5 C s 155 -7.367734 6 C s
14 -5.651097 1 O s 242 5.528004 9 C s
156 5.373061 6 C px 188 4.833919 7 C s
Vector 147 Occ=0.000000D+00 E= 8.663834D-01
MO Center= 7.4D-01, -6.3D-02, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.328818 8 C s 126 19.454763 5 C s
39 18.239692 2 C s 68 -15.315997 3 C s
43 -9.963235 2 C s 276 -9.940184 10 C px
73 -9.008646 3 C px 74 -8.120029 3 C py
160 -7.122147 6 C px 248 -7.055928 9 C py
Vector 148 Occ=0.000000D+00 E= 9.243243D-01
MO Center= 9.9D-02, -4.4D-01, 2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.138969 5 C pz 274 0.974137 10 C pz
86 0.959432 3 C dyz 278 -0.942179 10 C pz
245 -0.835907 9 C pz 129 -0.778957 5 C pz
84 0.681066 3 C dxz 360 0.645483 17 H pz
158 -0.544340 6 C pz 289 0.543940 10 C dyz
Vector 149 Occ=0.000000D+00 E= 9.338523D-01
MO Center= 1.4D+00, 5.1D-01, -9.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.355783 10 C s 155 -9.997819 6 C s
128 7.853290 5 C py 273 7.635245 10 C py
186 -7.479895 7 C py 157 7.322336 6 C py
244 -5.684346 9 C py 242 -5.178361 9 C s
246 -5.101544 9 C s 184 4.984620 7 C s
Vector 150 Occ=0.000000D+00 E= 9.418094D-01
MO Center= -3.6D-01, -2.7D-01, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 13.558801 5 C py 155 -11.799533 6 C s
271 11.554475 10 C s 70 -7.377958 3 C py
217 -6.353177 8 C s 246 -5.765915 9 C s
72 5.613340 3 C s 101 5.564524 4 O s
131 5.004213 5 C px 39 -4.830394 2 C s
Vector 151 Occ=0.000000D+00 E= 9.431633D-01
MO Center= 7.3D-01, -4.6D-02, -4.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.294576 5 C py 155 -2.869577 6 C s
271 2.819663 10 C s 70 -1.734128 3 C py
217 -1.507203 8 C s 101 1.355260 4 O s
46 1.335202 2 C pz 246 -1.301173 9 C s
72 1.288989 3 C s 304 1.283306 12 H s
Vector 152 Occ=0.000000D+00 E= 9.564629D-01
MO Center= 1.7D-02, 3.2D-02, 4.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.760773 5 C s 246 -11.826025 9 C s
131 10.464710 5 C px 72 9.613444 3 C s
68 -8.051166 3 C s 188 -7.347475 7 C s
127 -7.114921 5 C px 242 -6.368261 9 C s
271 5.483918 10 C s 69 -5.207470 3 C px
Vector 153 Occ=0.000000D+00 E= 9.839143D-01
MO Center= 1.2D-02, -1.7D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.809021 10 C s 213 8.007128 8 C s
242 -6.885581 9 C s 188 -6.779898 7 C s
126 6.385247 5 C s 128 6.169439 5 C py
39 -5.494009 2 C s 214 -5.389218 8 C px
277 -4.891066 10 C py 132 4.409413 5 C py
Vector 154 Occ=0.000000D+00 E= 9.968426D-01
MO Center= -3.6D-01, -7.0D-01, 5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.189213 2 C pz 71 -1.243917 3 C pz
129 0.923525 5 C pz 158 -0.910508 6 C pz
187 0.889691 7 C pz 303 0.882576 12 H s
245 0.875416 9 C pz 313 -0.875540 13 H s
216 -0.854688 8 C pz 86 0.789579 3 C dyz
Vector 155 Occ=0.000000D+00 E= 1.003553D+00
MO Center= 1.7D-01, -2.4D-02, 4.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.431836 5 C px 43 6.329322 2 C s
39 6.195213 2 C s 68 -5.929361 3 C s
242 5.828352 9 C s 132 5.770625 5 C py
213 -5.052807 8 C s 155 -4.633473 6 C s
188 -4.238370 7 C s 276 4.138364 10 C px
Vector 156 Occ=0.000000D+00 E= 1.007740D+00
MO Center= 9.3D-01, 2.6D-01, -5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.899363 5 C pz 158 -1.338917 6 C pz
216 1.268217 8 C pz 287 1.027555 10 C dxz
245 -0.973169 9 C pz 200 -0.935026 7 C dxz
173 0.866710 6 C dyz 55 -0.626141 2 C dxz
71 -0.628975 3 C pz 260 -0.624373 9 C dyz
Vector 157 Occ=0.000000D+00 E= 1.038641D+00
MO Center= 1.1D+00, 1.0D+00, -8.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.705507 2 C s 43 3.519863 2 C s
128 -3.366636 5 C py 70 2.936340 3 C py
127 2.744904 5 C px 155 2.683778 6 C s
271 -2.658823 10 C s 72 2.311820 3 C s
246 -2.316319 9 C s 73 2.164277 3 C px
Vector 158 Occ=0.000000D+00 E= 1.038715D+00
MO Center= -1.3D+00, -3.4D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.959454 2 C s 43 10.348668 2 C s
128 -9.970953 5 C py 70 8.683159 3 C py
127 8.205102 5 C px 155 7.873708 6 C s
271 -7.899915 10 C s 72 7.194527 3 C s
246 -7.215394 9 C s 73 6.455185 3 C px
Vector 159 Occ=0.000000D+00 E= 1.056776D+00
MO Center= 9.0D-01, -4.0D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.816836 10 C pz 245 1.765585 9 C pz
129 1.418190 5 C pz 216 -1.165916 8 C pz
231 0.927529 8 C dyz 370 0.873733 18 H pz
171 0.772561 6 C dxz 158 -0.746413 6 C pz
142 0.677213 5 C dxz 249 -0.651853 9 C pz
Vector 160 Occ=0.000000D+00 E= 1.074906D+00
MO Center= -4.0D-01, -5.8D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.541685 5 C s 155 -3.407635 6 C s
43 3.327627 2 C s 68 -3.262883 3 C s
39 2.648542 2 C s 213 -2.628364 8 C s
130 -1.878967 5 C s 271 -1.816321 10 C s
42 -1.802933 2 C pz 72 -1.759229 3 C s
Vector 161 Occ=0.000000D+00 E= 1.075107D+00
MO Center= 3.7D-01, 1.3D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.200256 5 C s 155 -9.915549 6 C s
43 9.751718 2 C s 68 -8.786461 3 C s
213 -7.481110 8 C s 39 7.249171 2 C s
130 -5.947918 5 C s 72 -5.533044 3 C s
271 -4.999084 10 C s 159 -4.303425 6 C s
Vector 162 Occ=0.000000D+00 E= 1.078903D+00
MO Center= -8.4D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.964788 5 C s 72 19.796645 3 C s
242 -14.977740 9 C s 246 -14.376677 9 C s
188 -13.212212 7 C s 184 -11.579481 7 C s
213 10.239500 8 C s 155 9.103519 6 C s
271 8.752770 10 C s 161 8.705357 6 C py
Vector 163 Occ=0.000000D+00 E= 1.099933D+00
MO Center= 1.0D+00, -8.4D-02, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -10.567394 10 C s 155 9.773353 6 C s
128 -8.122983 5 C py 72 6.808855 3 C s
242 6.600781 9 C s 217 -5.315213 8 C s
130 5.001207 5 C s 184 -4.642391 7 C s
157 -4.278043 6 C py 70 4.245481 3 C py
Vector 164 Occ=0.000000D+00 E= 1.105065D+00
MO Center= -7.0D-01, -2.4D-01, 9.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.162792 2 C s 127 11.631409 5 C px
68 10.816646 3 C s 126 -10.044681 5 C s
39 8.989992 2 C s 131 9.009027 5 C px
69 8.384179 3 C px 14 -6.610422 1 O s
271 -5.986686 10 C s 74 4.658549 3 C py
Vector 165 Occ=0.000000D+00 E= 1.106982D+00
MO Center= 4.7D-01, 1.5D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.037610 2 C s 127 1.744890 5 C px
39 1.437584 2 C s 271 -1.430108 10 C s
131 1.414626 5 C px 68 1.379623 3 C s
260 -1.179447 9 C dyz 126 -1.145448 5 C s
75 -1.136152 3 C pz 69 1.067825 3 C px
Vector 166 Occ=0.000000D+00 E= 1.121418D+00
MO Center= -6.8D-01, 4.7D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 21.714025 10 C s 127 -19.580956 5 C px
155 19.132527 6 C s 68 -16.619373 3 C s
213 16.280585 8 C s 242 -16.245053 9 C s
43 -15.245577 2 C s 184 -13.446452 7 C s
74 -11.839274 3 C py 246 11.827976 9 C s
Vector 167 Occ=0.000000D+00 E= 1.126447D+00
MO Center= -9.7D-01, 3.7D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.091823 3 C pz 100 1.701337 4 O pz
46 -1.583472 2 C pz 104 -1.523294 4 O pz
55 -1.255499 2 C dxz 84 1.149367 3 C dxz
133 -1.107232 5 C pz 314 0.841458 13 H s
304 -0.825120 12 H s 229 0.751316 8 C dxz
Vector 168 Occ=0.000000D+00 E= 1.135655D+00
MO Center= 3.1D-01, 3.6D-02, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.541897 9 C s 126 23.594507 5 C s
155 -23.380983 6 C s 184 23.101531 7 C s
213 -21.089223 8 C s 271 -14.434198 10 C s
217 -10.698847 8 C s 186 -10.498616 7 C py
214 10.317670 8 C px 243 -8.058617 9 C px
Vector 169 Occ=0.000000D+00 E= 1.151538D+00
MO Center= -1.2D+00, -3.0D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.778685 5 C pz 304 -1.486143 12 H s
46 -1.402384 2 C pz 129 -1.342967 5 C pz
314 1.325389 13 H s 13 -1.206463 1 O pz
43 1.105602 2 C s 100 -1.070630 4 O pz
162 -0.967763 6 C pz 274 0.966060 10 C pz
Vector 170 Occ=0.000000D+00 E= 1.153782D+00
MO Center= -1.2D+00, -6.4D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.881388 2 C s 184 -19.624439 7 C s
213 18.494258 8 C s 155 18.196377 6 C s
242 -16.536413 9 C s 271 15.787583 10 C s
130 -14.421637 5 C s 126 -11.930895 5 C s
127 -8.624067 5 C px 186 8.556706 7 C py
Vector 171 Occ=0.000000D+00 E= 1.162672D+00
MO Center= -1.8D-01, 7.0D-02, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.218818 10 C s 126 -14.988365 5 C s
184 -13.434717 7 C s 68 11.733262 3 C s
155 10.784728 6 C s 242 -10.375458 9 C s
213 9.147207 8 C s 273 8.258826 10 C py
217 -8.109718 8 C s 188 7.244663 7 C s
Vector 172 Occ=0.000000D+00 E= 1.175113D+00
MO Center= 1.0D+00, -3.6D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.763937 8 C s 43 -10.821195 2 C s
276 -8.223661 10 C px 74 -7.852386 3 C py
73 -7.077726 3 C px 275 -7.031239 10 C s
155 -6.975441 6 C s 72 -6.597513 3 C s
242 5.934712 9 C s 184 -5.411451 7 C s
Vector 173 Occ=0.000000D+00 E= 1.179491D+00
MO Center= -8.2D-01, -7.1D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.060466 5 C s 271 -18.614569 10 C s
184 16.377686 7 C s 155 -14.331463 6 C s
213 -14.367528 8 C s 39 -12.729617 2 C s
127 10.406520 5 C px 242 10.046862 9 C s
273 -9.019636 10 C py 186 -6.427061 7 C py
Vector 174 Occ=0.000000D+00 E= 1.203456D+00
MO Center= 3.2D-01, 4.6D-01, 1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.978119 7 C s 271 -17.052262 10 C s
127 13.034740 5 C px 130 12.796966 5 C s
68 12.702810 3 C s 242 12.709121 9 C s
155 -11.548477 6 C s 188 -10.833707 7 C s
156 -9.597166 6 C px 72 8.530769 3 C s
Vector 175 Occ=0.000000D+00 E= 1.219932D+00
MO Center= -1.5D+00, -9.5D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.008071 2 C pz 57 2.375493 2 C dyz
314 -2.050537 13 H s 304 2.021203 12 H s
13 1.559851 1 O pz 302 -1.269521 12 H s
312 1.257250 13 H s 75 -1.158415 3 C pz
17 -1.101148 1 O pz 303 1.074200 12 H s
Vector 176 Occ=0.000000D+00 E= 1.222026D+00
MO Center= -6.3D-02, 4.1D-01, 5.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.878041 9 C s 155 10.555438 6 C s
217 -9.038412 8 C s 130 -8.860671 5 C s
126 8.117424 5 C s 68 -7.938512 3 C s
184 7.910590 7 C s 128 -7.324967 5 C py
213 -7.111420 8 C s 219 6.969872 8 C py
Vector 177 Occ=0.000000D+00 E= 1.225133D+00
MO Center= 4.2D-01, -7.6D-02, -7.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.871372 8 C s 126 -18.035894 5 C s
242 -10.751433 9 C s 43 10.666957 2 C s
244 -7.721606 9 C py 184 -6.926830 7 C s
214 -6.610300 8 C px 155 6.151775 6 C s
186 5.404211 7 C py 271 5.408415 10 C s
Vector 178 Occ=0.000000D+00 E= 1.246539D+00
MO Center= -3.6D-01, -5.5D-01, 7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.537493 2 C dxz 42 1.509051 2 C pz
57 1.442249 2 C dyz 200 -1.397220 7 C dxz
287 -1.175101 10 C dxz 86 0.989946 3 C dyz
46 -0.873090 2 C pz 231 0.849902 8 C dyz
84 0.638297 3 C dxz 144 0.578045 5 C dyz
Vector 179 Occ=0.000000D+00 E= 1.254928D+00
MO Center= 7.4D-02, -1.5D-02, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.777783 2 C s 246 8.378193 9 C s
68 7.885995 3 C s 159 -6.704573 6 C s
72 -6.658753 3 C s 189 -6.660998 7 C px
217 6.385882 8 C s 219 6.090621 8 C py
242 -5.989925 9 C s 74 5.790113 3 C py
Vector 180 Occ=0.000000D+00 E= 1.258262D+00
MO Center= -2.7D-01, -7.7D-02, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.001323 8 C s 43 8.271108 2 C s
184 -8.304468 7 C s 39 7.970616 2 C s
68 7.809986 3 C s 275 -6.658041 10 C s
131 6.392711 5 C px 159 -5.674128 6 C s
242 -5.623411 9 C s 156 4.811641 6 C px
Vector 181 Occ=0.000000D+00 E= 1.286824D+00
MO Center= 7.4D-01, 2.2D-01, -2.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.952180 5 C s 43 10.809514 2 C s
217 -9.634359 8 C s 271 -8.588481 10 C s
68 -7.834304 3 C s 74 7.038489 3 C py
246 -6.946502 9 C s 242 6.756969 9 C s
73 6.133282 3 C px 188 5.932868 7 C s
Vector 182 Occ=0.000000D+00 E= 1.290096D+00
MO Center= 6.7D-01, 6.6D-02, -2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.605144 2 C pz 42 1.470840 2 C pz
144 1.461537 5 C dyz 231 1.413339 8 C dyz
171 1.341462 6 C dxz 260 1.268508 9 C dyz
314 1.264496 13 H s 304 -1.200962 12 H s
258 1.193114 9 C dxz 302 1.105309 12 H s
Vector 183 Occ=0.000000D+00 E= 1.300240D+00
MO Center= 3.4D-01, 3.6D-01, 1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.680447 5 C s 271 -17.539008 10 C s
68 14.016384 3 C s 217 -12.513817 8 C s
155 -9.665915 6 C s 159 9.296737 6 C s
242 6.892452 9 C s 275 6.914653 10 C s
127 6.410169 5 C px 273 -6.386299 10 C py
Vector 184 Occ=0.000000D+00 E= 1.316370D+00
MO Center= 1.1D+00, 5.7D-02, -6.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.659350 2 C s 43 6.467239 2 C s
97 -6.485537 4 O s 70 4.943115 3 C py
242 -4.340618 9 C s 128 -3.979290 5 C py
217 3.882639 8 C s 69 -3.547998 3 C px
68 -3.450979 3 C s 159 -3.208467 6 C s
Vector 185 Occ=0.000000D+00 E= 1.333857D+00
MO Center= 1.6D-01, 2.1D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.313280 2 C pz 55 1.572900 2 C dxz
231 -1.474641 8 C dyz 86 1.344106 3 C dyz
173 1.319067 6 C dyz 71 -1.231380 3 C pz
200 1.217186 7 C dxz 287 1.213549 10 C dxz
312 -1.112086 13 H s 129 1.058310 5 C pz
Vector 186 Occ=0.000000D+00 E= 1.336247D+00
MO Center= 1.7D+00, 1.4D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.606027 5 C s 242 11.210177 9 C s
246 -8.987261 9 C s 271 -8.783379 10 C s
72 8.521689 3 C s 131 8.529842 5 C px
189 4.354874 7 C px 277 -4.200526 10 C py
188 -4.142449 7 C s 155 -3.600408 6 C s
Vector 187 Occ=0.000000D+00 E= 1.339455D+00
MO Center= 8.7D-01, 4.3D-01, -4.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.204599 9 C s 242 -10.142689 9 C s
215 -9.240869 8 C py 188 -9.164352 7 C s
271 -8.683932 10 C s 43 -7.626677 2 C s
217 6.894842 8 C s 244 -6.694250 9 C py
68 6.552416 3 C s 73 -6.067023 3 C px
Vector 188 Occ=0.000000D+00 E= 1.347481D+00
MO Center= 8.1D-01, 1.2D-01, -3.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.106690 2 C s 155 -11.487187 6 C s
242 -11.204055 9 C s 217 -10.549234 8 C s
271 9.417679 10 C s 213 9.130560 8 C s
131 8.718574 5 C px 72 8.137769 3 C s
276 7.997943 10 C px 246 -6.861771 9 C s
Vector 189 Occ=0.000000D+00 E= 1.362552D+00
MO Center= 9.2D-01, 4.1D-01, -5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.117663 6 C s 184 -12.967318 7 C s
43 11.087119 2 C s 242 10.641460 9 C s
185 10.118767 7 C px 272 -8.893589 10 C px
156 8.448995 6 C px 243 -8.217974 9 C px
215 -7.479654 8 C py 126 -7.242878 5 C s
Vector 190 Occ=0.000000D+00 E= 1.373806D+00
MO Center= 1.2D+00, 3.6D-01, -7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.103458 10 C dyz 202 1.918449 7 C dyz
42 1.392536 2 C pz 171 1.321323 6 C dxz
200 1.278020 7 C dxz 258 -1.152547 9 C dxz
142 0.967670 5 C dxz 302 0.946946 12 H s
312 -0.929575 13 H s 229 -0.819037 8 C dxz
Vector 191 Occ=0.000000D+00 E= 1.383168D+00
MO Center= 9.8D-01, 2.1D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 2.070842 8 C dxz 142 -1.707055 5 C dxz
258 -1.522537 9 C dxz 84 -1.125210 3 C dxz
260 1.092993 9 C dyz 173 -1.047747 6 C dyz
55 1.016477 2 C dxz 71 -0.943393 3 C pz
144 -0.946466 5 C dyz 42 0.932140 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.384049D+00
MO Center= 9.9D-01, 2.3D-01, -5.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.914829 7 C s 242 8.799568 9 C s
217 8.586539 8 C s 126 -7.297482 5 C s
213 -6.840881 8 C s 214 5.068743 8 C px
246 -4.559948 9 C s 275 -4.454554 10 C s
271 -4.387363 10 C s 130 3.978510 5 C s
Vector 193 Occ=0.000000D+00 E= 1.400049D+00
MO Center= 4.1D-01, 4.3D-01, 4.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.865285 5 C s 155 -8.890916 6 C s
213 -8.736352 8 C s 188 -7.411570 7 C s
68 -7.365825 3 C s 271 6.966425 10 C s
157 6.202796 6 C py 186 -4.689444 7 C py
247 4.157029 9 C px 70 3.743809 3 C py
Vector 194 Occ=0.000000D+00 E= 1.408232D+00
MO Center= 3.7D-01, 1.1D-01, 7.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.112681 7 C s 155 -8.199625 6 C s
246 8.195613 9 C s 97 -7.066787 4 O s
69 -6.811686 3 C px 68 6.727612 3 C s
242 6.440185 9 C s 213 -6.371194 8 C s
219 5.665118 8 C py 189 -5.073616 7 C px
Vector 195 Occ=0.000000D+00 E= 1.417394D+00
MO Center= 1.5D+00, 3.6D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.986147 8 C s 184 -16.576196 7 C s
271 15.444580 10 C s 242 -14.955411 9 C s
246 7.425991 9 C s 128 6.337506 5 C py
161 -6.314370 6 C py 72 -6.023002 3 C s
214 -5.942371 8 C px 244 -5.886487 9 C py
Vector 196 Occ=0.000000D+00 E= 1.428556D+00
MO Center= -2.3D-01, -2.4D-01, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.686414 6 C s 43 13.012217 2 C s
242 -9.163959 9 C s 130 -8.859971 5 C s
213 8.869198 8 C s 70 7.520871 3 C py
97 -6.684504 4 O s 184 -6.644680 7 C s
74 6.378667 3 C py 73 6.179849 3 C px
Vector 197 Occ=0.000000D+00 E= 1.435794D+00
MO Center= -1.4D+00, -1.7D+00, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.279541 2 C pz 302 3.382174 12 H s
312 -3.368418 13 H s 313 -2.948701 13 H s
303 2.914442 12 H s 57 -2.604389 2 C dyz
55 2.324066 2 C dxz 38 2.015187 2 C pz
310 1.794130 12 H pz 320 1.608720 13 H pz
Vector 198 Occ=0.000000D+00 E= 1.438703D+00
MO Center= 1.2D-02, 9.4D-02, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 19.256058 5 C py 157 12.932155 6 C py
155 -12.853121 6 C s 272 -11.883445 10 C px
184 9.195537 7 C s 185 8.605884 7 C px
215 -8.531778 8 C py 243 -7.507112 9 C px
126 7.017599 5 C s 156 6.811247 6 C px
Vector 199 Occ=0.000000D+00 E= 1.487164D+00
MO Center= 6.5D-01, -1.5D-01, -2.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.451457 5 C s 271 -17.110930 10 C s
155 -14.138396 6 C s 68 -11.626293 3 C s
184 10.454440 7 C s 242 10.478899 9 C s
217 -8.347800 8 C s 273 -6.988845 10 C py
130 -5.978827 5 C s 275 5.788076 10 C s
Vector 200 Occ=0.000000D+00 E= 1.494196D+00
MO Center= -2.2D-01, -2.5D-01, 6.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.698026 10 C s 130 13.173830 5 C s
126 -12.687739 5 C s 188 -11.911109 7 C s
242 -10.978224 9 C s 155 10.831371 6 C s
213 10.562701 8 C s 217 10.312746 8 C s
68 8.507993 3 C s 131 8.056043 5 C px
Vector 201 Occ=0.000000D+00 E= 1.511227D+00
MO Center= -1.2D+00, -1.2D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.076738 5 C s 39 15.021807 2 C s
43 14.749116 2 C s 271 -11.471797 10 C s
155 -10.324851 6 C s 184 9.771739 7 C s
217 9.143917 8 C s 242 8.207899 9 C s
68 -7.841775 3 C s 213 -6.171821 8 C s
Vector 202 Occ=0.000000D+00 E= 1.531808D+00
MO Center= 6.1D-02, 4.4D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.326577 7 C s 155 11.925910 6 C s
184 -11.858882 7 C s 213 8.518310 8 C s
246 -8.520889 9 C s 190 -6.805981 7 C py
248 -6.496400 9 C py 277 6.029931 10 C py
132 -5.607013 5 C py 159 5.536317 6 C s
Vector 203 Occ=0.000000D+00 E= 1.537181D+00
MO Center= 1.9D+00, 3.8D-01, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 34.510768 8 C s 130 25.536217 5 C s
275 -16.326502 10 C s 159 -14.939330 6 C s
188 -13.072969 7 C s 131 12.847583 5 C px
246 -12.628212 9 C s 218 -12.265892 8 C px
213 -10.943898 8 C s 248 -9.602163 9 C py
Vector 204 Occ=0.000000D+00 E= 1.544637D+00
MO Center= -5.2D-02, -7.0D-01, 4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.225811 9 C s 271 -13.646819 10 C s
213 -12.176806 8 C s 155 -12.106065 6 C s
126 10.489810 5 C s 184 8.796285 7 C s
128 7.524326 5 C py 39 6.691508 2 C s
97 5.778221 4 O s 70 -5.331995 3 C py
Vector 205 Occ=0.000000D+00 E= 1.567527D+00
MO Center= 1.2D+00, 5.5D-01, -8.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.228995 7 C dyz 229 -2.177387 8 C dxz
289 2.139791 10 C dyz 260 -2.019473 9 C dyz
142 -1.959477 5 C dxz 171 1.808346 6 C dxz
133 1.600173 5 C pz 278 -1.462841 10 C pz
162 -1.445588 6 C pz 191 1.398989 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.574736D+00
MO Center= 6.7D-01, 3.9D-01, -1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.638141 6 C s 43 15.263433 2 C s
246 -12.888748 9 C s 184 -11.406856 7 C s
188 10.405828 7 C s 190 -10.039047 7 C py
74 9.678284 3 C py 271 -9.249335 10 C s
217 -8.541928 8 C s 161 8.223080 6 C py
Vector 207 Occ=0.000000D+00 E= 1.602122D+00
MO Center= -8.6D-01, -6.9D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.866623 2 C s 271 12.444684 10 C s
128 10.684597 5 C py 126 -10.448869 5 C s
131 9.343810 5 C px 73 7.259945 3 C px
159 -6.772878 6 C s 272 -6.070969 10 C px
74 5.813444 3 C py 246 -5.241826 9 C s
Vector 208 Occ=0.000000D+00 E= 1.604307D+00
MO Center= 1.1D+00, 4.1D-01, -4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.182209 2 C s 144 3.053753 5 C dyz
287 -2.785346 10 C dxz 231 -2.397820 8 C dyz
173 2.303383 6 C dyz 200 2.269720 7 C dxz
258 -2.084639 9 C dxz 271 2.082255 10 C s
128 1.859044 5 C py 126 -1.779645 5 C s
Vector 209 Occ=0.000000D+00 E= 1.643400D+00
MO Center= -1.6D+00, -8.5D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.677966 2 C s 68 -12.875971 3 C s
126 12.802058 5 C s 217 10.897927 8 C s
35 -8.134962 2 C s 130 7.430865 5 C s
43 -6.333490 2 C s 155 -6.235976 6 C s
97 -6.056491 4 O s 58 -5.931692 2 C dzz
Vector 210 Occ=0.000000D+00 E= 1.694465D+00
MO Center= 3.1D-01, 5.6D-02, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.418907 2 C s 126 -6.343168 5 C s
188 -5.271287 7 C s 130 4.695447 5 C s
218 -4.486506 8 C px 277 -4.387175 10 C py
155 4.253058 6 C s 69 3.998631 3 C px
72 3.669770 3 C s 159 -3.617438 6 C s
Vector 211 Occ=0.000000D+00 E= 1.702682D+00
MO Center= 7.7D-02, 1.3D-01, 3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.619346 5 C s 43 -12.380032 2 C s
130 8.010862 5 C s 68 -7.952578 3 C s
69 -7.333331 3 C px 271 -7.105688 10 C s
155 -7.018322 6 C s 184 6.827615 7 C s
242 6.003620 9 C s 213 -5.881955 8 C s
Vector 212 Occ=0.000000D+00 E= 1.742403D+00
MO Center= 1.3D+00, 4.1D-01, -8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.873868 7 C s 246 3.714042 9 C s
39 3.588787 2 C s 219 3.560259 8 C py
247 3.100651 9 C px 43 2.938941 2 C s
242 2.839880 9 C s 352 -2.848252 17 H s
189 -2.820709 7 C px 362 -2.830280 18 H s
Vector 213 Occ=0.000000D+00 E= 1.783629D+00
MO Center= 1.4D-01, -4.9D-01, 3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.328610 2 C s 271 -10.602793 10 C s
127 6.305432 5 C px 126 6.070843 5 C s
242 5.748536 9 C s 128 -5.209536 5 C py
70 4.908431 3 C py 273 -4.784637 10 C py
68 -3.560283 3 C s 35 -3.284140 2 C s
Vector 214 Occ=0.000000D+00 E= 1.800652D+00
MO Center= -2.0D+00, -1.5D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.733188 5 C dxz 86 1.376524 3 C dyz
84 1.270347 3 C dxz 113 -1.198794 4 O dxz
289 -1.137765 10 C dyz 57 1.037247 2 C dyz
28 0.982714 1 O dyz 171 -0.766620 6 C dxz
115 -0.750549 4 O dyz 260 0.595296 9 C dyz
Vector 215 Occ=0.000000D+00 E= 1.877022D+00
MO Center= 1.5D+00, 7.5D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.501302 2 C s 43 4.896365 2 C s
246 -4.577425 9 C s 185 3.866942 7 C px
215 -3.790494 8 C py 128 3.616595 5 C py
199 3.447865 7 C dxy 69 3.360831 3 C px
131 3.253731 5 C px 141 -3.267364 5 C dxy
Vector 216 Occ=0.000000D+00 E= 1.895848D+00
MO Center= -2.2D+00, -8.6D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.559767 2 C dyz 84 1.782778 3 C dxz
142 1.541517 5 C dxz 302 -1.487919 12 H s
312 1.490934 13 H s 28 -1.385793 1 O dyz
115 -1.013477 4 O dyz 86 0.969198 3 C dyz
42 -0.948227 2 C pz 304 0.931194 12 H s
Vector 217 Occ=0.000000D+00 E= 1.924484D+00
MO Center= -6.1D-01, 2.1D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.664459 2 C s 155 -8.207815 6 C s
184 7.064117 7 C s 170 -5.527614 6 C dxy
127 4.873989 5 C px 213 -4.662693 8 C s
156 -3.872636 6 C px 199 -3.869015 7 C dxy
35 -3.812693 2 C s 69 3.821261 3 C px
Vector 218 Occ=0.000000D+00 E= 1.964019D+00
MO Center= -2.2D+00, -7.3D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.728172 2 C dxz 86 -1.288570 3 C dyz
26 1.157613 1 O dxz 28 1.070958 1 O dyz
144 1.060182 5 C dyz 13 0.961989 1 O pz
57 -0.920888 2 C dyz 115 -0.912123 4 O dyz
113 0.904222 4 O dxz 100 0.661788 4 O pz
Vector 219 Occ=0.000000D+00 E= 1.982490D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.528089 8 C s 213 6.445379 8 C s
242 -4.520630 9 C s 257 -4.078891 9 C dxy
228 -3.975321 8 C dxy 244 -3.129577 9 C py
275 -3.119899 10 C s 230 2.849763 8 C dyy
72 -2.812850 3 C s 155 -2.388501 6 C s
Vector 220 Occ=0.000000D+00 E= 1.999411D+00
MO Center= 1.9D+00, 7.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.208421 7 C s 39 -4.489414 2 C s
43 -4.317286 2 C s 198 3.535519 7 C dxx
286 -3.441899 10 C dxy 213 -3.415400 8 C s
155 -3.348351 6 C s 159 3.038209 6 C s
217 -3.022545 8 C s 230 -2.841165 8 C dyy
Vector 221 Occ=0.000000D+00 E= 2.038171D+00
MO Center= 9.0D-01, 1.4D-01, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.859623 9 C s 184 7.953031 7 C s
213 -7.415437 8 C s 271 -7.144564 10 C s
155 -6.870151 6 C s 126 5.350416 5 C s
257 5.289090 9 C dxy 286 4.818191 10 C dxy
127 4.287928 5 C px 214 3.951042 8 C px
Vector 222 Occ=0.000000D+00 E= 2.095988D+00
MO Center= 3.3D-01, 1.5D-01, 1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.628865 9 C s 213 -6.966006 8 C s
267 -6.832929 10 C s 184 6.695220 7 C s
39 -6.637453 2 C s 68 6.464634 3 C s
140 6.419548 5 C dxx 151 -6.015536 6 C s
169 -5.993122 6 C dxx 217 -5.711973 8 C s
Vector 223 Occ=0.000000D+00 E= 2.142637D+00
MO Center= -1.2D+00, -3.4D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.451748 5 C dxy 43 -4.761517 2 C s
83 4.169920 3 C dxy 170 3.398891 6 C dxy
69 -3.298281 3 C px 362 3.259494 18 H s
292 -2.831864 11 H s 288 -2.813559 10 C dyy
246 2.508992 9 C s 151 -2.307370 6 C s
Vector 224 Occ=0.000000D+00 E= 2.155106D+00
MO Center= -2.2D+00, -8.2D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.944437 2 C dxz 84 -1.691471 3 C dxz
26 1.619403 1 O dxz 86 1.596980 3 C dyz
302 1.558710 12 H s 312 -1.565368 13 H s
115 1.087666 4 O dyz 113 -0.991135 4 O dxz
100 -0.961221 4 O pz 144 -0.874397 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.211015D+00
MO Center= 2.7D-02, -1.8D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 8.771577 6 C dxy 155 7.348554 6 C s
126 -6.865283 5 C s 184 -5.947368 7 C s
143 -5.630555 5 C dyy 322 5.543540 14 H s
43 -5.109787 2 C s 285 5.129515 10 C dxx
271 4.985285 10 C s 10 -4.658563 1 O s
Vector 226 Occ=0.000000D+00 E= 2.233626D+00
MO Center= -1.8D+00, -9.5D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.820265 2 C s 130 -7.545229 5 C s
217 -5.654047 8 C s 10 -5.574718 1 O s
74 5.429829 3 C py 288 4.622549 10 C dyy
362 -4.636358 18 H s 271 -4.428934 10 C s
140 -4.080719 5 C dxx 170 -4.089431 6 C dxy
Vector 227 Occ=0.000000D+00 E= 2.288623D+00
MO Center= 8.0D-01, 5.4D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 11.686507 7 C dyy 332 -11.297989 15 H s
184 -9.221996 7 C s 227 -8.781167 8 C dxx
180 8.320282 7 C s 342 8.145537 16 H s
322 7.527838 14 H s 170 7.023421 6 C dxy
213 6.690161 8 C s 209 -5.997868 8 C s
Vector 228 Occ=0.000000D+00 E= 2.306326D+00
MO Center= 9.6D-01, -1.8D-01, -5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 14.393153 9 C dxy 352 13.477573 17 H s
242 12.593790 9 C s 213 -12.478360 8 C s
227 12.143712 8 C dxx 342 -12.111043 16 H s
362 -9.121544 18 H s 288 8.697470 10 C dyy
238 -8.437862 9 C s 271 -8.264758 10 C s
Vector 229 Occ=0.000000D+00 E= 2.368022D+00
MO Center= -1.8D+00, -8.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.238497 8 C s 217 -7.250163 8 C s
170 6.755989 6 C dxy 257 -6.507202 9 C dxy
39 -6.469427 2 C s 332 -6.430782 15 H s
126 -6.357153 5 C s 201 6.320272 7 C dyy
184 -6.142740 7 C s 342 6.130570 16 H s
Vector 230 Occ=0.000000D+00 E= 2.432533D+00
MO Center= -1.8D+00, -1.1D+00, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.816018 1 O s 39 -7.257312 2 C s
292 -6.373406 11 H s 271 6.310208 10 C s
257 -5.569746 9 C dxy 352 -4.778461 17 H s
288 -4.614278 10 C dyy 362 4.432764 18 H s
70 -4.390663 3 C py 83 -4.263204 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.603132D+00
MO Center= -1.8D+00, 4.6D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.642097 4 O s 70 -6.585625 3 C py
271 5.515538 10 C s 128 5.015953 5 C py
101 4.622661 4 O s 69 4.583809 3 C px
98 4.360235 4 O px 68 -4.067443 3 C s
99 -3.337984 4 O py 64 -3.017935 3 C s
Vector 232 Occ=0.000000D+00 E= 2.611221D+00
MO Center= 4.3D-01, -9.0D-02, -1.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.518157 12 H s 312 -1.525461 13 H s
42 1.067588 2 C pz 133 0.745404 5 C pz
97 0.677136 4 O s 125 0.659591 5 C pz
121 -0.583852 5 C pz 301 -0.584229 12 H s
311 0.574877 13 H s 154 0.557113 6 C pz
Vector 233 Occ=0.000000D+00 E= 2.633514D+00
MO Center= -1.4D+00, 3.6D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.460411 2 C s 74 8.416456 3 C py
141 -6.063693 5 C dxy 97 -5.832052 4 O s
170 -5.849086 6 C dxy 73 5.557463 3 C px
130 -4.994917 5 C s 322 -4.651657 14 H s
82 4.349748 3 C dxx 332 4.369429 15 H s
Vector 234 Occ=0.000000D+00 E= 2.656652D+00
MO Center= 4.4D-01, -3.5D-01, -8.1D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.829719 13 H s 302 1.786009 12 H s
46 -1.389983 2 C pz 42 1.205641 2 C pz
304 -1.070631 12 H s 314 1.066081 13 H s
311 0.701983 13 H s 301 -0.695532 12 H s
183 -0.645127 7 C pz 38 0.605385 2 C pz
Vector 235 Occ=0.000000D+00 E= 2.771945D+00
MO Center= -1.5D+00, -7.3D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.571723 8 C s 246 -6.318136 9 C s
72 6.191593 3 C s 276 4.830419 10 C px
130 3.881081 5 C s 160 3.591162 6 C px
131 3.481908 5 C px 188 -3.415744 7 C s
73 3.283489 3 C px 161 3.283246 6 C py
Vector 236 Occ=0.000000D+00 E= 2.782451D+00
MO Center= 2.1D+00, 6.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.181512 7 C pz 241 -1.181854 9 C pz
179 -0.875586 7 C pz 237 0.875742 9 C pz
231 -0.712909 8 C dyz 287 0.413763 10 C dxz
144 -0.370085 5 C dyz 171 -0.362523 6 C dxz
154 0.340418 6 C pz 187 -0.327045 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.790389D+00
MO Center= 2.1D+00, 6.2D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.375965 8 C pz 208 -1.008676 8 C pz
270 -0.760102 10 C pz 154 -0.711126 6 C pz
46 -0.570213 2 C pz 266 0.559163 10 C pz
200 -0.542026 7 C dxz 304 -0.540504 12 H s
314 0.534436 13 H s 150 0.524169 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.817320D+00
MO Center= 1.4D+00, 4.0D-01, -9.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.205597 2 C s 68 5.087367 3 C s
127 4.683558 5 C px 126 -4.484382 5 C s
352 -3.809134 17 H s 332 -3.212983 15 H s
131 3.105065 5 C px 69 3.065048 3 C px
246 -2.535476 9 C s 39 2.164590 2 C s
Vector 239 Occ=0.000000D+00 E= 2.826799D+00
MO Center= -1.8D-01, -4.0D-01, 5.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.104682 3 C pz 57 -0.866988 2 C dyz
84 -0.843543 3 C dxz 270 0.810329 10 C pz
63 -0.728498 3 C pz 125 0.724402 5 C pz
302 -0.694575 12 H s 312 0.658839 13 H s
314 -0.617010 13 H s 266 -0.595378 10 C pz
Vector 240 Occ=0.000000D+00 E= 2.855762D+00
MO Center= 4.2D-01, 3.4D-01, 3.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.099545 6 C pz 270 -0.870180 10 C pz
84 -0.843544 3 C dxz 144 -0.825928 5 C dyz
302 -0.800763 12 H s 312 0.804357 13 H s
150 -0.779297 6 C pz 75 -0.681041 3 C pz
133 0.675529 5 C pz 46 0.668109 2 C pz
Vector 241 Occ=0.000000D+00 E= 2.895545D+00
MO Center= 1.1D+00, 3.5D-01, -6.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.152739 7 C s 43 3.801425 2 C s
362 -3.617545 18 H s 322 3.100162 14 H s
332 3.002133 15 H s 246 -2.687047 9 C s
352 -2.551505 17 H s 273 -2.246417 10 C py
130 -2.006208 5 C s 219 -1.810697 8 C py
Vector 242 Occ=0.000000D+00 E= 2.901932D+00
MO Center= 2.1D-01, 2.6D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202158 3 C pz 125 -0.978988 5 C pz
63 -0.808637 3 C pz 71 -0.685886 3 C pz
121 0.682365 5 C pz 42 0.610342 2 C pz
302 0.587903 12 H s 312 -0.572738 13 H s
129 0.553660 5 C pz 133 -0.486478 5 C pz
Vector 243 Occ=0.000000D+00 E= 2.987397D+00
MO Center= 1.2D+00, 3.7D-01, -7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.523957 2 C s 271 -4.495073 10 C s
342 4.437703 16 H s 126 3.760828 5 C s
213 3.779511 8 C s 214 -3.769468 8 C px
127 3.616681 5 C px 273 -3.476413 10 C py
155 -3.264104 6 C s 217 3.186529 8 C s
Vector 244 Occ=0.000000D+00 E= 3.011151D+00
MO Center= 7.1D-01, 1.3D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.118177 10 C s 43 -4.318271 2 C s
242 -4.312537 9 C s 97 3.299719 4 O s
352 -2.507348 17 H s 68 -2.403812 3 C s
288 -2.354821 10 C dyy 213 2.259731 8 C s
362 2.189951 18 H s 140 2.024416 5 C dxx
Vector 245 Occ=0.000000D+00 E= 3.054917D+00
MO Center= 1.0D+00, 3.6D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.233145 2 C pz 312 -1.019916 13 H s
302 0.995386 12 H s 71 -0.796207 3 C pz
67 0.700248 3 C pz 254 0.589716 9 C dyz
165 0.581394 6 C dxz 223 -0.577022 8 C dxz
196 -0.560106 7 C dyz 171 -0.546264 6 C dxz
Vector 246 Occ=0.000000D+00 E= 3.057282D+00
MO Center= 1.1D+00, 2.7D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.759465 10 C dxz 252 -0.679234 9 C dxz
194 0.659226 7 C dxz 225 0.658914 8 C dyz
144 -0.588927 5 C dyz 138 0.562338 5 C dyz
167 -0.536708 6 C dyz 165 -0.481742 6 C dxz
55 0.441572 2 C dxz 200 -0.392840 7 C dxz
Vector 247 Occ=0.000000D+00 E= 3.063246D+00
MO Center= 1.1D+00, 4.2D-01, -6.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.047644 6 C s 184 -5.620247 7 C s
242 4.940359 9 C s 322 4.464992 14 H s
332 -3.933515 15 H s 186 3.816250 7 C py
352 3.560619 17 H s 157 -3.264176 6 C py
271 -3.115485 10 C s 97 3.084958 4 O s
Vector 248 Occ=0.000000D+00 E= 3.068269D+00
MO Center= 9.2D-02, -9.9D-02, 3.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.803501 6 C s 68 2.635437 3 C s
126 2.434800 5 C s 362 -2.367813 18 H s
127 2.306721 5 C px 288 2.204923 10 C dyy
140 -2.004078 5 C dxx 267 1.982544 10 C s
85 1.840759 3 C dyy 73 -1.749512 3 C px
Vector 249 Occ=0.000000D+00 E= 3.108089D+00
MO Center= -3.5D-01, -4.9D-02, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.645248 2 C s 97 4.324777 4 O s
213 3.616864 8 C s 39 3.406933 2 C s
342 3.123256 16 H s 74 2.951723 3 C py
352 -2.918396 17 H s 101 -2.744539 4 O s
214 -2.685167 8 C px 159 -2.596344 6 C s
Vector 250 Occ=0.000000D+00 E= 3.130841D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926363 5 C pz 212 -0.887699 8 C pz
270 -0.851608 10 C pz 241 0.831228 9 C pz
183 0.819132 7 C pz 202 -0.813913 7 C dyz
154 -0.783238 6 C pz 289 -0.760948 10 C dyz
229 0.694272 8 C dxz 260 0.670490 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.169535D+00
MO Center= 7.4D-01, 1.7D-01, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.566360 10 C s 184 -4.018947 7 C s
127 -3.785778 5 C px 43 3.314304 2 C s
242 -3.236224 9 C s 69 -3.192311 3 C px
10 2.630896 1 O s 39 -2.536068 2 C s
130 -2.356295 5 C s 155 2.125205 6 C s
Vector 252 Occ=0.000000D+00 E= 3.185148D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.785866 2 C dyz 302 -1.709112 12 H s
312 1.710005 13 H s 42 -1.227575 2 C pz
51 -1.132932 2 C dyz 55 -0.859121 2 C dxz
46 0.827501 2 C pz 49 0.658667 2 C dxz
303 0.509504 12 H s 313 -0.511126 13 H s
Vector 253 Occ=0.000000D+00 E= 3.206017D+00
MO Center= -3.9D-01, -2.3D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.587779 2 C s 10 6.077926 1 O s
39 -4.230264 2 C s 14 -4.084263 1 O s
217 -3.842892 8 C s 155 -3.071432 6 C s
130 -2.235227 5 C s 213 -2.095045 8 C s
275 2.065607 10 C s 74 2.050808 3 C py
Vector 254 Occ=0.000000D+00 E= 3.230787D+00
MO Center= -1.6D+00, 2.4D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.602480 4 O s 10 -3.188351 1 O s
213 -3.155159 8 C s 101 -2.696553 4 O s
116 -2.523626 4 O dzz 114 -2.392706 4 O dyy
111 -2.352060 4 O dxx 155 -2.352264 6 C s
72 2.311118 3 C s 69 2.075673 3 C px
Vector 255 Occ=0.000000D+00 E= 3.273760D+00
MO Center= 1.5D+00, 4.8D-01, -1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.857466 8 C s 271 1.839957 10 C s
126 -1.396772 5 C s 242 -1.220714 9 C s
184 -1.139110 7 C s 97 -1.081576 4 O s
213 0.983051 8 C s 275 -0.900864 10 C s
288 -0.822097 10 C dyy 196 0.803065 7 C dyz
Vector 256 Occ=0.000000D+00 E= 3.274545D+00
MO Center= 7.2D-01, 2.3D-01, -2.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.814511 8 C s 271 5.389303 10 C s
126 -4.004153 5 C s 242 -3.859264 9 C s
184 -3.737789 7 C s 97 -3.110102 4 O s
213 2.778412 8 C s 275 -2.788066 10 C s
288 -2.399249 10 C dyy 362 2.260456 18 H s
Vector 257 Occ=0.000000D+00 E= 3.289026D+00
MO Center= 1.5D+00, 8.4D-02, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.768229 2 C s 184 -4.972656 7 C s
130 4.171500 5 C s 242 -3.717003 9 C s
217 3.590842 8 C s 126 3.521077 5 C s
10 -2.977154 1 O s 127 2.568415 5 C px
272 2.501003 10 C px 246 -2.432265 9 C s
Vector 258 Occ=0.000000D+00 E= 3.290260D+00
MO Center= 1.6D+00, 4.2D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.460379 2 C s 184 -1.222936 7 C s
130 1.023493 5 C s 126 0.912142 5 C s
242 -0.876556 9 C s 217 0.848123 8 C s
229 -0.835319 8 C dxz 223 0.812723 8 C dxz
10 -0.761771 1 O s 127 0.663768 5 C px
Vector 259 Occ=0.000000D+00 E= 3.314030D+00
MO Center= 6.4D-01, 3.0D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.902708 3 C dyz 138 0.866109 5 C dyz
225 -0.841440 8 C dyz 57 0.659073 2 C dyz
167 -0.640883 6 C dyz 173 0.609999 6 C dyz
289 0.573912 10 C dyz 144 -0.560566 5 C dyz
202 -0.519673 7 C dyz 260 -0.476494 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.323597D+00
MO Center= 4.4D-01, 7.8D-02, 9.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.252182 1 O s 242 -5.161532 9 C s
126 3.580669 5 C s 39 -3.408930 2 C s
184 3.067710 7 C s 70 -2.970786 3 C py
246 2.976181 9 C s 14 -2.854838 1 O s
215 -2.297844 8 C py 69 -2.242539 3 C px
Vector 261 Occ=0.000000D+00 E= 3.355157D+00
MO Center= 5.3D-01, 1.4D-01, -8.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.074590 3 C dxz 84 -0.799637 3 C dxz
194 -0.779578 7 C dxz 281 0.716946 10 C dxz
42 -0.643195 2 C pz 136 -0.644818 5 C dxz
252 -0.602839 9 C dxz 283 -0.600698 10 C dyz
287 -0.543423 10 C dxz 142 0.528869 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.364364D+00
MO Center= 1.1D+00, 1.9D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.234302 1 O s 43 2.830978 2 C s
155 -2.177719 6 C s 131 2.145867 5 C px
14 -1.539753 1 O s 247 1.463944 9 C px
40 1.377637 2 C px 332 1.206244 15 H s
72 1.174833 3 C s 186 -1.176746 7 C py
Vector 263 Occ=0.000000D+00 E= 3.377599D+00
MO Center= 1.8D+00, 6.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.503185 10 C s 155 -6.719439 6 C s
128 5.470378 5 C py 188 3.825632 7 C s
157 3.750843 6 C py 273 3.423118 10 C py
186 -3.074799 7 C py 246 -3.017311 9 C s
190 -2.810526 7 C py 243 2.690690 9 C px
Vector 264 Occ=0.000000D+00 E= 3.399183D+00
MO Center= -4.9D-01, -1.9D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.410511 10 C s 217 -1.186421 8 C s
130 -1.103036 5 C s 57 -0.975057 2 C dyz
80 -0.973745 3 C dyz 167 -0.914582 6 C dyz
55 -0.899157 2 C dxz 131 -0.879735 5 C px
127 -0.819396 5 C px 49 0.779095 2 C dxz
Vector 265 Occ=0.000000D+00 E= 3.399642D+00
MO Center= 1.2D+00, 1.6D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.656329 10 C s 217 -5.196069 8 C s
130 -4.916654 5 C s 131 -4.398502 5 C px
127 -3.667098 5 C px 242 -3.530574 9 C s
39 -2.946151 2 C s 155 2.845665 6 C s
273 2.817177 10 C py 246 2.687379 9 C s
Vector 266 Occ=0.000000D+00 E= 3.403209D+00
MO Center= 1.4D+00, 4.3D-01, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.783771 5 C s 217 3.753820 8 C s
43 -3.378797 2 C s 213 -3.381930 8 C s
127 3.322799 5 C px 273 -3.245541 10 C py
218 -3.080516 8 C px 130 3.048314 5 C s
342 2.676603 16 H s 322 -2.553354 14 H s
Vector 267 Occ=0.000000D+00 E= 3.438094D+00
MO Center= 9.7D-02, 6.8D-02, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.709597 9 C s 213 -4.166423 8 C s
43 3.818491 2 C s 130 -3.510263 5 C s
10 3.362145 1 O s 244 2.686248 9 C py
362 -2.652256 18 H s 161 -2.206795 6 C py
312 -2.154091 13 H s 156 2.142454 6 C px
Vector 268 Occ=0.000000D+00 E= 3.453714D+00
MO Center= -5.6D-02, -2.2D-01, 5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.159597 3 C dyz 78 1.142467 3 C dxz
84 -1.134983 3 C dxz 42 -1.018307 2 C pz
129 1.023184 5 C pz 38 -0.829487 2 C pz
283 0.793914 10 C dyz 80 0.753987 3 C dyz
302 -0.754754 12 H s 312 0.727671 13 H s
Vector 269 Occ=0.000000D+00 E= 3.466417D+00
MO Center= -4.1D-01, -7.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.419660 8 C s 43 -7.098517 2 C s
39 -6.583372 2 C s 68 6.048105 3 C s
130 5.614726 5 C s 155 -3.979334 6 C s
276 -3.691694 10 C px 70 -3.557923 3 C py
188 -3.462451 7 C s 41 -3.029245 2 C py
Vector 270 Occ=0.000000D+00 E= 3.493109D+00
MO Center= 9.2D-01, -4.4D-02, -4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.805411 7 C s 213 -7.285499 8 C s
271 -6.572143 10 C s 126 4.929362 5 C s
39 4.392795 2 C s 68 -4.321874 3 C s
352 4.049305 17 H s 257 3.970259 9 C dxy
322 -3.591200 14 H s 242 3.509704 9 C s
Vector 271 Occ=0.000000D+00 E= 3.499463D+00
MO Center= 1.0D+00, 7.9D-02, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.238279 5 C s 246 -4.194051 9 C s
72 3.946511 3 C s 127 3.498079 5 C px
271 -3.408526 10 C s 188 -3.044419 7 C s
217 3.017447 8 C s 242 2.862647 9 C s
131 2.718947 5 C px 277 -2.621374 10 C py
Vector 272 Occ=0.000000D+00 E= 3.533605D+00
MO Center= 9.1D-01, 2.1D-01, -4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.136343 2 C pz 57 -1.096803 2 C dyz
302 0.963223 12 H s 312 -0.962938 13 H s
260 0.820551 9 C dyz 171 0.795242 6 C dxz
165 -0.755060 6 C dxz 254 -0.743890 9 C dyz
158 0.654963 6 C pz 245 0.647560 9 C pz
Vector 273 Occ=0.000000D+00 E= 3.538112D+00
MO Center= 1.3D+00, 2.5D-01, -8.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.881685 7 C dyz 57 0.793815 2 C dyz
196 -0.791748 7 C dyz 281 0.793182 10 C dxz
86 0.710524 3 C dyz 55 0.698384 2 C dxz
287 -0.675531 10 C dxz 194 0.639274 7 C dxz
229 -0.613636 8 C dxz 252 0.608057 9 C dxz
Vector 274 Occ=0.000000D+00 E= 3.546064D+00
MO Center= 6.6D-01, 6.7D-02, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.549047 10 C s 126 -5.155692 5 C s
128 4.709582 5 C py 242 -4.436205 9 C s
10 3.951101 1 O s 68 3.720107 3 C s
184 -3.736923 7 C s 352 -3.440126 17 H s
213 3.197925 8 C s 267 -3.166134 10 C s
Vector 275 Occ=0.000000D+00 E= 3.563176D+00
MO Center= 4.6D-01, -3.8D-01, -4.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.104380 2 C pz 312 -1.996204 13 H s
302 1.985966 12 H s 57 -1.574811 2 C dyz
42 1.401746 2 C pz 260 -0.926337 9 C dyz
254 0.821643 9 C dyz 34 -0.812300 2 C pz
310 0.760037 12 H pz 231 -0.732387 8 C dyz
Vector 276 Occ=0.000000D+00 E= 3.575764D+00
MO Center= 3.6D-01, 1.1D-01, 7.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.612693 9 C s 126 5.268619 5 C s
213 -4.987370 8 C s 155 -4.949179 6 C s
43 -4.440065 2 C s 332 3.837092 15 H s
271 -3.680121 10 C s 131 -3.616439 5 C px
72 -3.113084 3 C s 180 -3.098377 7 C s
Vector 277 Occ=0.000000D+00 E= 3.587157D+00
MO Center= 8.0D-01, 6.9D-02, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.409496 5 C dyz 312 -1.411787 13 H s
302 1.382972 12 H s 38 1.219723 2 C pz
138 -1.168382 5 C dyz 258 0.976858 9 C dxz
57 -0.939107 2 C dyz 42 0.881839 2 C pz
252 -0.858422 9 C dxz 229 -0.643788 8 C dxz
Vector 278 Occ=0.000000D+00 E= 3.606694D+00
MO Center= 7.5D-01, 3.9D-01, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.581506 6 C s 128 -7.811481 5 C py
97 -5.430551 4 O s 126 -4.369511 5 C s
170 4.296666 6 C dxy 184 -4.080495 7 C s
362 3.719969 18 H s 70 3.608401 3 C py
271 -3.136067 10 C s 157 -3.046959 6 C py
Vector 279 Occ=0.000000D+00 E= 3.615276D+00
MO Center= 1.0D+00, 1.1D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.628647 8 C s 126 4.579010 5 C s
184 -4.589578 7 C s 271 -4.039474 10 C s
39 3.803101 2 C s 128 -2.938438 5 C py
70 2.771614 3 C py 83 2.631639 3 C dxy
40 2.261888 2 C px 285 -2.269946 10 C dxx
Vector 280 Occ=0.000000D+00 E= 3.617838D+00
MO Center= 4.3D-01, 2.1D-01, 1.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.619057 13 H s 302 1.541201 12 H s
57 -1.398705 2 C dyz 38 1.366034 2 C pz
84 -1.248775 3 C dxz 55 1.183164 2 C dxz
142 -1.113546 5 C dxz 42 1.049351 2 C pz
229 0.907908 8 C dxz 136 0.868740 5 C dxz
Vector 281 Occ=0.000000D+00 E= 3.629856D+00
MO Center= -7.2D-01, -5.1D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.885655 2 C dxz 42 2.253249 2 C pz
302 1.958559 12 H s 312 -1.934560 13 H s
38 1.613132 2 C pz 86 1.588413 3 C dyz
49 -1.153332 2 C dxz 71 -0.823340 3 C pz
129 0.747184 5 C pz 200 0.722499 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.672042D+00
MO Center= -7.7D-01, -7.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.436006 10 C s 155 3.534719 6 C s
332 -3.307694 15 H s 242 -3.106435 9 C s
342 3.118312 16 H s 201 2.793960 7 C dyy
227 -2.698833 8 C dxx 14 2.558748 1 O s
257 -2.525319 9 C dxy 246 -2.488485 9 C s
Vector 283 Occ=0.000000D+00 E= 3.703824D+00
MO Center= 1.0D+00, 3.0D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.602470 8 C s 217 -5.715563 8 C s
242 -5.489942 9 C s 39 -5.147350 2 C s
184 -3.859260 7 C s 155 3.586916 6 C s
271 3.585118 10 C s 130 -3.437790 5 C s
126 -3.020346 5 C s 244 -2.853934 9 C py
Vector 284 Occ=0.000000D+00 E= 3.713545D+00
MO Center= 8.9D-01, 2.7D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.379515 5 C dxz 289 -1.715476 10 C dyz
202 -1.415760 7 C dyz 229 1.353354 8 C dxz
173 1.283240 6 C dyz 136 -1.244851 5 C dxz
171 -1.212799 6 C dxz 258 -1.125302 9 C dxz
274 -1.009436 10 C pz 158 -0.962926 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.723669D+00
MO Center= 4.9D-01, -8.3D-02, -5.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.920632 3 C s 217 4.816011 8 C s
155 -3.730563 6 C s 246 3.433498 9 C s
199 -2.939250 7 C dxy 127 2.901056 5 C px
72 -2.377238 3 C s 184 2.302128 7 C s
126 2.206966 5 C s 188 -2.212142 7 C s
Vector 286 Occ=0.000000D+00 E= 3.744884D+00
MO Center= -4.5D-01, -3.9D-01, 8.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.034478 2 C s 68 6.695838 3 C s
155 -6.514014 6 C s 184 5.862157 7 C s
213 -5.809088 8 C s 242 5.639634 9 C s
127 5.509924 5 C px 271 -4.713307 10 C s
69 3.503214 3 C px 159 -3.231749 6 C s
Vector 287 Occ=0.000000D+00 E= 3.750939D+00
MO Center= 1.1D+00, 3.3D-01, -6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.950301 5 C dyz 287 -1.432271 10 C dxz
231 -1.236040 8 C dyz 200 1.229000 7 C dxz
171 1.124906 6 C dxz 138 -1.100282 5 C dyz
260 -1.019121 9 C dyz 173 0.938940 6 C dyz
86 -0.808830 3 C dyz 258 -0.805134 9 C dxz
Vector 288 Occ=0.000000D+00 E= 3.765972D+00
MO Center= 3.0D-01, 2.1D-02, 1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.536600 5 C s 184 10.490718 7 C s
155 -10.290595 6 C s 213 -10.165277 8 C s
242 10.025536 9 C s 271 -8.963880 10 C s
257 -7.926137 9 C dxy 43 -6.707816 2 C s
170 5.575035 6 C dxy 186 -5.148151 7 C py
Vector 289 Occ=0.000000D+00 E= 3.779734D+00
MO Center= 6.9D-01, 6.0D-03, -2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.699038 6 C s 68 -5.969924 3 C s
188 -5.593620 7 C s 39 5.292009 2 C s
128 -5.313643 5 C py 219 4.991164 8 C py
246 4.959727 9 C s 184 -4.858438 7 C s
43 4.397176 2 C s 242 -4.376858 9 C s
Vector 290 Occ=0.000000D+00 E= 3.818327D+00
MO Center= -2.7D+00, -1.1D+00, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.046681 11 H pz 57 1.000621 2 C dyz
42 -0.717400 2 C pz 46 -0.696299 2 C pz
300 -0.621416 11 H pz 312 0.497263 13 H s
302 -0.469496 12 H s 75 0.409578 3 C pz
304 -0.371600 12 H s 314 0.373380 13 H s
Vector 291 Occ=0.000000D+00 E= 3.844179D+00
MO Center= -8.2D-02, 6.2D-02, 5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.241767 8 C s 68 -5.788635 3 C s
184 -4.514783 7 C s 242 -3.879115 9 C s
159 -3.705215 6 C s 72 -3.663523 3 C s
275 -3.552434 10 C s 213 3.510466 8 C s
155 3.186660 6 C s 276 -2.862106 10 C px
Vector 292 Occ=0.000000D+00 E= 3.865983D+00
MO Center= 2.8D-01, 1.1D-02, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.232049 10 C s 126 -15.534509 5 C s
213 13.818602 8 C s 242 -13.769658 9 C s
184 -13.436999 7 C s 155 12.813825 6 C s
127 -9.489503 5 C px 273 7.766749 10 C py
257 6.854689 9 C dxy 214 -6.124354 8 C px
Vector 293 Occ=0.000000D+00 E= 3.901773D+00
MO Center= -7.2D-01, -1.4D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.726834 2 C dyz 367 -0.602241 18 H pz
297 0.564263 11 H pz 42 0.545301 2 C pz
38 -0.535866 2 C pz 370 0.474834 18 H pz
46 0.448543 2 C pz 283 -0.439294 10 C dyz
305 0.422961 12 H px 320 -0.381138 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.937596D+00
MO Center= 2.4D+00, 7.8D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.719922 16 H pz 350 -0.579447 16 H pz
337 0.564848 15 H pz 223 -0.544848 8 C dxz
357 0.494021 17 H pz 229 0.469072 8 C dxz
57 0.451962 2 C dyz 84 0.426642 3 C dxz
340 -0.426265 15 H pz 360 -0.391625 17 H pz
Vector 295 Occ=0.000000D+00 E= 3.950051D+00
MO Center= -3.9D-01, -1.1D+00, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.732907 2 C dyz 306 -0.595911 12 H py
316 0.595565 13 H py 84 0.562467 3 C dxz
51 -0.485716 2 C dyz 144 0.433347 5 C dyz
38 -0.429865 2 C pz 287 -0.430360 10 C dxz
309 0.425974 12 H py 319 -0.415322 13 H py
Vector 296 Occ=0.000000D+00 E= 3.968005D+00
MO Center= 9.9D-01, 4.3D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.402607 5 C dxy 128 3.100050 5 C py
286 -3.070043 10 C dxy 272 -3.002254 10 C px
157 2.845953 6 C py 201 2.733504 7 C dyy
246 2.602233 9 C s 243 -2.549968 9 C px
242 2.436101 9 C s 172 -2.280446 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.977637D+00
MO Center= 1.8D+00, 6.8D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.666178 15 H pz 340 -0.593790 15 H pz
196 -0.585024 7 C dyz 357 -0.585570 17 H pz
202 0.566449 7 C dyz 360 0.516656 17 H pz
144 0.432324 5 C dyz 258 -0.418084 9 C dxz
254 -0.388597 9 C dyz 84 0.381205 3 C dxz
Vector 298 Occ=0.000000D+00 E= 3.983797D+00
MO Center= 1.1D-01, -2.7D-01, 3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.208779 10 C s 126 -8.301704 5 C s
39 -4.689010 2 C s 362 4.658747 18 H s
267 -4.450150 10 C s 288 -4.351749 10 C dyy
188 -4.326542 7 C s 130 4.164489 5 C s
83 -4.086983 3 C dxy 242 -3.785943 9 C s
Vector 299 Occ=0.000000D+00 E= 3.991408D+00
MO Center= 2.0D+00, 8.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.688178 14 H pz 330 -0.651449 14 H pz
357 0.627511 17 H pz 347 -0.608544 16 H pz
229 -0.605474 8 C dxz 360 -0.601953 17 H pz
350 0.573886 16 H pz 173 0.567206 6 C dyz
171 -0.561811 6 C dxz 223 0.534688 8 C dxz
Vector 300 Occ=0.000000D+00 E= 4.016757D+00
MO Center= 1.7D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.708731 14 H pz 330 -0.661761 14 H pz
337 -0.645559 15 H pz 202 -0.634886 7 C dyz
340 0.636394 15 H pz 187 -0.541762 7 C pz
158 0.527648 6 C pz 347 0.516307 16 H pz
350 -0.509874 16 H pz 216 0.500488 8 C pz
Vector 301 Occ=0.000000D+00 E= 4.042958D+00
MO Center= -1.2D+00, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.784838 6 C s 126 -6.650207 5 C s
130 4.856485 5 C s 184 -4.776447 7 C s
68 4.743450 3 C s 246 -4.701629 9 C s
72 3.884808 3 C s 161 2.748368 6 C py
131 2.605243 5 C px 332 -2.548082 15 H s
Vector 302 Occ=0.000000D+00 E= 4.073208D+00
MO Center= 1.2D+00, 4.4D-01, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.464017 2 C s 213 -3.600662 8 C s
170 3.446840 6 C dxy 342 -3.443449 16 H s
209 3.160415 8 C s 227 2.810638 8 C dxx
322 2.744176 14 H s 74 2.531379 3 C py
199 2.345132 7 C dxy 73 2.287232 3 C px
Vector 303 Occ=0.000000D+00 E= 4.074666D+00
MO Center= -1.8D-01, -1.8D+00, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.903608 10 C dyz 367 -0.851767 18 H pz
370 0.851275 18 H pz 283 -0.618199 10 C dyz
43 -0.601793 2 C s 305 -0.557805 12 H px
213 0.532022 8 C s 315 0.518814 13 H px
55 0.484546 2 C dxz 86 -0.481338 3 C dyz
Vector 304 Occ=0.000000D+00 E= 4.084992D+00
MO Center= 1.5D+00, 4.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.795220 9 C dxy 184 3.614932 7 C s
352 -3.453688 17 H s 332 3.035700 15 H s
201 -2.957613 7 C dyy 141 2.603750 5 C dxy
180 -2.602377 7 C s 155 2.388034 6 C s
271 -2.378158 10 C s 238 2.362485 9 C s
Vector 305 Occ=0.000000D+00 E= 4.113598D+00
MO Center= 6.9D-01, -1.7D-02, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.928237 5 C s 213 -11.544137 8 C s
155 -11.164810 6 C s 184 10.160502 7 C s
242 9.820261 9 C s 271 -7.287192 10 C s
227 5.503081 8 C dxx 342 -5.257148 16 H s
209 4.641584 8 C s 201 -4.035365 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.133089D+00
MO Center= 1.1D+00, 3.0D-01, -6.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.380856 10 C s 155 6.329686 6 C s
184 -5.251136 7 C s 362 -4.074450 18 H s
288 3.657295 10 C dyy 322 3.523963 14 H s
242 3.329441 9 C s 128 -2.933304 5 C py
267 2.518171 10 C s 352 2.402525 17 H s
Vector 307 Occ=0.000000D+00 E= 4.140035D+00
MO Center= 7.5D-01, 8.8D-02, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.644361 5 C dxx 126 -4.527310 5 C s
155 4.188207 6 C s 122 4.157709 5 C s
72 3.683464 3 C s 130 3.696619 5 C s
322 3.303764 14 H s 151 -3.181939 6 C s
172 -3.129082 6 C dyy 64 -3.092002 3 C s
Vector 308 Occ=0.000000D+00 E= 4.156943D+00
MO Center= 7.7D-01, 6.7D-01, -3.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.324286 9 C s 213 6.861613 8 C s
184 -5.655278 7 C s 271 5.432916 10 C s
126 -3.888808 5 C s 238 3.661989 9 C s
246 -2.967769 9 C s 43 2.943173 2 C s
352 -2.936630 17 H s 243 2.697490 9 C px
Vector 309 Occ=0.000000D+00 E= 4.205624D+00
MO Center= 1.3D+00, 6.3D-01, -8.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.632381 7 C s 242 9.006593 9 C s
271 -8.398120 10 C s 155 -6.910763 6 C s
213 -6.939489 8 C s 217 6.870715 8 C s
130 5.717696 5 C s 180 -4.503845 7 C s
131 3.787851 5 C px 267 3.689285 10 C s
Vector 310 Occ=0.000000D+00 E= 4.216505D+00
MO Center= -2.4D+00, -8.1D-01, 2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.020981 6 C s 271 1.982435 10 C s
217 -1.919196 8 C s 69 -1.821566 3 C px
68 1.772005 3 C s 140 1.687988 5 C dxx
275 1.565554 10 C s 41 -1.502411 2 C py
288 -1.506879 10 C dyy 188 -1.489824 7 C s
Vector 311 Occ=0.000000D+00 E= 4.233099D+00
MO Center= 1.4D+00, 2.0D-01, -9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.247030 8 C s 126 -4.196824 5 C s
217 -4.091593 8 C s 72 3.011165 3 C s
272 -2.658736 10 C px 97 2.513628 4 O s
185 -2.420033 7 C px 184 -2.218251 7 C s
130 2.117137 5 C s 198 2.065971 7 C dxx
Vector 312 Occ=0.000000D+00 E= 4.237614D+00
MO Center= -2.1D-02, -8.3D-02, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.680044 9 C s 213 -3.078540 8 C s
217 2.882112 8 C s 215 2.553707 8 C py
244 2.557446 9 C py 246 -2.390652 9 C s
257 -2.187504 9 C dxy 43 2.073580 2 C s
159 -1.993508 6 C s 275 -1.878727 10 C s
Vector 313 Occ=0.000000D+00 E= 4.261445D+00
MO Center= -1.1D-01, -1.7D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.812333 9 C s 39 3.752960 2 C s
215 3.766342 8 C py 244 3.029325 9 C py
185 -2.771891 7 C px 155 -2.682018 6 C s
246 -2.237826 9 C s 273 -1.895119 10 C py
217 1.884316 8 C s 40 1.795188 2 C px
Vector 314 Occ=0.000000D+00 E= 4.291582D+00
MO Center= -4.5D-01, -1.1D+00, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.581371 8 C s 40 5.284898 2 C px
126 4.140419 5 C s 69 -4.020820 3 C px
10 3.768387 1 O s 242 3.594847 9 C s
215 2.821935 8 C py 185 -2.662147 7 C px
97 -2.582352 4 O s 246 -2.563331 9 C s
Vector 315 Occ=0.000000D+00 E= 4.358686D+00
MO Center= 9.9D-01, 4.2D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.232994 5 C s 209 4.130435 8 C s
242 3.958021 9 C s 39 3.907188 2 C s
238 -3.899220 9 C s 342 -3.729793 16 H s
230 3.615487 8 C dyy 130 -3.544305 5 C s
180 -3.460579 7 C s 213 -3.428646 8 C s
Vector 316 Occ=0.000000D+00 E= 4.398647D+00
MO Center= 1.4D-02, -8.7D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.746231 5 C py 43 7.153789 2 C s
272 -7.033079 10 C px 243 -4.885733 9 C px
185 4.810048 7 C px 215 -4.653890 8 C py
156 4.016770 6 C px 242 3.741735 9 C s
157 3.708873 6 C py 188 -3.507990 7 C s
Vector 317 Occ=0.000000D+00 E= 4.413472D+00
MO Center= 4.6D-01, -3.6D-01, -2.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.866645 5 C py 272 -4.809683 10 C px
157 4.342208 6 C py 185 4.165791 7 C px
215 -3.894240 8 C py 156 3.844650 6 C px
141 3.514007 5 C dxy 243 -3.349337 9 C px
246 2.654619 9 C s 83 2.580803 3 C dxy
Vector 318 Occ=0.000000D+00 E= 4.475185D+00
MO Center= 1.5D+00, 3.0D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.145086 17 H s 362 -6.710388 18 H s
170 6.631021 6 C dxy 257 5.794088 9 C dxy
288 5.625020 10 C dyy 322 5.167628 14 H s
184 4.624105 7 C s 155 -4.567266 6 C s
332 -4.491613 15 H s 188 -3.676723 7 C s
Vector 319 Occ=0.000000D+00 E= 4.521627D+00
MO Center= 5.7D-01, 3.5D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.653549 5 C s 213 -5.279779 8 C s
180 -5.152627 7 C s 122 -4.809262 5 C s
230 4.680710 8 C dyy 151 4.581469 6 C s
209 4.575937 8 C s 238 -4.520422 9 C s
322 -4.505618 14 H s 143 -4.462531 5 C dyy
Vector 320 Occ=0.000000D+00 E= 4.593368D+00
MO Center= 6.0D-01, -3.9D-02, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.625663 10 C s 126 -7.128240 5 C s
155 6.948672 6 C s 143 5.733041 5 C dyy
342 5.751868 16 H s 242 -5.467860 9 C s
170 -5.415600 6 C dxy 68 -5.317870 3 C s
227 -4.826425 8 C dxx 130 4.606464 5 C s
Vector 321 Occ=0.000000D+00 E= 4.691298D+00
MO Center= 1.4D+00, 8.9D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.801844 7 C s 362 2.723737 18 H s
246 -2.097652 9 C s 271 -1.949939 10 C s
288 -1.904211 10 C dyy 332 -1.654289 15 H s
277 1.579343 10 C py 333 -1.488751 15 H s
131 1.450641 5 C px 188 1.430979 7 C s
Vector 322 Occ=0.000000D+00 E= 4.700544D+00
MO Center= 2.0D+00, 4.5D-03, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.313544 5 C s 131 3.413039 5 C px
242 2.546300 9 C s 217 2.458381 8 C s
213 2.334853 8 C s 72 2.313823 3 C s
246 -2.213414 9 C s 170 2.183155 6 C dxy
322 2.148607 14 H s 188 -2.110865 7 C s
Vector 323 Occ=0.000000D+00 E= 4.780433D+00
MO Center= -1.2D-01, -6.1D-01, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.119506 2 C s 131 3.680087 5 C px
155 3.470874 6 C s 159 -3.022204 6 C s
74 2.935812 3 C py 73 2.656934 3 C px
271 2.669652 10 C s 246 -2.578750 9 C s
217 2.502576 8 C s 170 -2.420156 6 C dxy
Vector 324 Occ=0.000000D+00 E= 4.959404D+00
MO Center= 1.9D-01, -6.6D-02, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.044866 5 C s 43 -3.797167 2 C s
188 -3.504849 7 C s 217 3.369584 8 C s
72 2.872583 3 C s 131 2.543625 5 C px
123 -2.322291 5 C px 126 2.126611 5 C s
73 -1.878633 3 C px 122 -1.843055 5 C s
Vector 325 Occ=0.000000D+00 E= 5.015652D+00
MO Center= -1.6D+00, -1.6D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.277279 2 C pz 51 -1.109662 2 C dyz
49 0.839815 2 C dxz 307 0.696337 12 H pz
302 0.682223 12 H s 312 -0.682551 13 H s
303 -0.626339 12 H s 317 0.627285 13 H pz
313 0.622566 13 H s 96 0.491393 4 O pz
Vector 326 Occ=0.000000D+00 E= 5.042792D+00
MO Center= -2.4D+00, -1.4D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.266006 4 O pz 92 -1.015658 4 O pz
9 0.913318 1 O pz 100 -0.858168 4 O pz
5 -0.739100 1 O pz 13 -0.649890 1 O pz
133 0.638227 5 C pz 75 -0.534779 3 C pz
104 0.497977 4 O pz 304 -0.470906 12 H s
Vector 327 Occ=0.000000D+00 E= 5.090732D+00
MO Center= 1.9D+00, 8.3D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.922732 5 C py 286 -1.844737 10 C dxy
141 1.713268 5 C dxy 182 1.557519 7 C py
211 1.533650 8 C py 180 -1.472757 7 C s
124 1.459797 5 C py 228 -1.457262 8 C dxy
155 -1.392910 6 C s 153 1.328352 6 C py
Vector 328 Occ=0.000000D+00 E= 5.105177D+00
MO Center= 1.7D+00, 1.0D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.075692 9 C py 259 -1.908189 9 C dyy
352 1.851942 17 H s 217 -1.770876 8 C s
209 1.712313 8 C s 246 1.706384 9 C s
257 1.713200 9 C dxy 275 1.703147 10 C s
43 -1.676575 2 C s 362 -1.666311 18 H s
Vector 329 Occ=0.000000D+00 E= 5.113642D+00
MO Center= -2.6D+00, -1.1D+00, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.667366 2 C pz 9 -1.257380 1 O pz
75 -1.012742 3 C pz 304 1.010017 12 H s
314 -1.008529 13 H s 5 0.984032 1 O pz
13 0.975708 1 O pz 96 0.833584 4 O pz
302 -0.667222 12 H s 312 0.663664 13 H s
Vector 330 Occ=0.000000D+00 E= 5.144962D+00
MO Center= 1.2D+00, 1.5D-02, -7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.600619 2 C s 130 -2.921501 5 C s
74 2.691090 3 C py 332 2.591638 15 H s
201 -2.515093 7 C dyy 188 2.052083 7 C s
277 1.890885 10 C py 73 1.850230 3 C px
151 1.842938 6 C s 172 1.778479 6 C dyy
Vector 331 Occ=0.000000D+00 E= 5.239685D+00
MO Center= 2.0D+00, 4.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.072390 8 C dxx 257 4.762593 9 C dxy
201 -4.561713 7 C dyy 342 -4.216441 16 H s
170 -3.789864 6 C dxy 352 3.792974 17 H s
332 3.614804 15 H s 68 -3.501174 3 C s
288 3.384735 10 C dyy 180 -3.056362 7 C s
Vector 332 Occ=0.000000D+00 E= 5.292366D+00
MO Center= 1.3D+00, 6.4D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.667112 7 C px 199 -2.463352 7 C dxy
228 2.474555 8 C dxy 124 2.389605 5 C py
211 -2.400925 8 C py 141 2.234625 5 C dxy
152 2.208102 6 C px 268 -2.134905 10 C px
188 -2.044446 7 C s 246 2.026467 9 C s
Vector 333 Occ=0.000000D+00 E= 5.399969D+00
MO Center= -1.5D+00, 3.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.470532 5 C dxy 43 4.150724 2 C s
130 -3.362605 5 C s 74 2.551875 3 C py
69 -2.468219 3 C px 127 -2.164387 5 C px
288 2.170823 10 C dyy 267 2.123278 10 C s
83 2.108741 3 C dxy 73 2.034715 3 C px
Vector 334 Occ=0.000000D+00 E= 5.803973D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.434513 2 C s 70 2.963226 3 C py
43 2.667267 2 C s 127 2.149861 5 C px
82 2.090371 3 C dxx 271 -1.819897 10 C s
74 1.703809 3 C py 69 1.654541 3 C px
68 -1.444089 3 C s 36 1.310709 2 C px
Vector 335 Occ=0.000000D+00 E= 5.984591D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.994823 8 C s 292 1.806425 11 H s
72 -1.621568 3 C s 8 -1.559176 1 O py
7 1.174864 1 O px 126 -1.160367 5 C s
127 1.123517 5 C px 39 1.112037 2 C s
160 -1.090160 6 C px 130 -1.062418 5 C s
Vector 336 Occ=0.000000D+00 E= 6.277541D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.711770 3 C dxy 65 2.372392 3 C px
143 2.384032 5 C dyy 155 2.079487 6 C s
66 -1.725242 3 C py 95 -1.716388 4 O py
170 -1.658724 6 C dxy 94 1.647494 4 O px
217 1.639927 8 C s 257 1.591791 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.806386D+00
MO Center= -2.1D+00, 7.2D-01, 2.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.385008 4 O dxz 109 1.356224 4 O dyz
113 -0.740701 4 O dxz 115 -0.725846 4 O dyz
84 0.451304 3 C dxz 86 0.451534 3 C dyz
57 0.435190 2 C dyz 142 0.349712 5 C dxz
22 0.145640 1 O dyz 289 -0.143197 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.938591D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.937960 1 O dyz 28 -1.194191 1 O dyz
57 0.569235 2 C dyz 55 -0.406196 2 C dxz
20 0.350953 1 O dxz 302 -0.318743 12 H s
312 0.317548 13 H s 13 -0.271088 1 O pz
300 0.258328 11 H pz 109 -0.230231 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.942184D+00
MO Center= -2.2D+00, 5.2D-01, 2.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.651578 3 C dxy 39 1.605915 2 C s
217 -1.184492 8 C s 106 1.059438 4 O dxy
110 -0.891005 4 O dzz 141 0.824396 5 C dxy
112 -0.754116 4 O dxy 127 0.736837 5 C px
69 0.720037 3 C px 35 -0.711711 2 C s
Vector 340 Occ=0.000000D+00 E= 6.989404D+00
MO Center= -2.6D+00, -3.9D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.289535 1 O dxz 109 -1.046279 4 O dyz
107 1.002753 4 O dxz 26 -0.840470 1 O dxz
115 0.736422 4 O dyz 113 -0.700837 4 O dxz
42 0.493258 2 C pz 57 -0.459474 2 C dyz
84 -0.389910 3 C dxz 86 0.386462 3 C dyz
Vector 341 Occ=0.000000D+00 E= 7.093042D+00
MO Center= -2.6D+00, -5.6D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.451418 1 O dxz 26 -1.079203 1 O dxz
109 0.978298 4 O dyz 107 -0.943267 4 O dxz
55 -0.847769 2 C dxz 115 -0.759206 4 O dyz
113 0.731607 4 O dxz 84 0.615907 3 C dxz
86 -0.608673 3 C dyz 100 0.434296 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.204787D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.759597 1 O s 43 -2.601527 2 C s
130 1.748240 5 C s 19 -1.394864 1 O dxy
217 1.320618 8 C s 12 1.293193 1 O py
74 -1.258315 3 C py 292 -1.210048 11 H s
40 1.168043 2 C px 25 1.120765 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.287129D+00
MO Center= -2.9D+00, -1.1D+00, 3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.188331 1 O s 97 2.788902 4 O s
39 -2.420379 2 C s 130 2.378534 5 C s
70 -2.354165 3 C py 271 2.207234 10 C s
188 -1.957415 7 C s 128 1.944039 5 C py
68 1.819939 3 C s 72 1.616489 3 C s
Vector 344 Occ=0.000000D+00 E= 7.329240D+00
MO Center= -2.3D+00, 2.8D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.971030 4 O s 271 2.917350 10 C s
10 -2.627196 1 O s 85 -2.617945 3 C dyy
70 -2.151263 3 C py 98 2.111323 4 O px
35 1.916985 2 C s 39 -1.871587 2 C s
128 1.877186 5 C py 126 -1.703792 5 C s
Vector 345 Occ=0.000000D+00 E= 7.360047D+00
MO Center= -2.3D+00, 2.1D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.182116 4 O s 82 -2.708723 3 C dxx
141 2.339668 5 C dxy 126 -2.222996 5 C s
43 -2.116534 2 C s 99 -2.107705 4 O py
74 -1.594337 3 C py 130 1.595097 5 C s
170 1.574776 6 C dxy 83 1.504889 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.498270D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.341506 2 C s 246 -2.583671 9 C s
74 2.518831 3 C py 72 2.463439 3 C s
217 -2.422567 8 C s 73 2.258685 3 C px
97 -2.190272 4 O s 276 2.123746 10 C px
292 1.828464 11 H s 131 1.690062 5 C px
Vector 347 Occ=0.000000D+00 E= 8.557489D+00
MO Center= 1.7D+00, 5.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.383953 8 C s 180 3.057225 7 C s
238 3.058272 9 C s 151 2.983757 6 C s
267 2.891188 10 C s 122 2.338231 5 C s
213 2.288810 8 C s 126 2.032764 5 C s
130 -2.017691 5 C s 242 1.857589 9 C s
Vector 348 Occ=0.000000D+00 E= 8.689412D+00
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.641097 6 C s 238 -3.653223 9 C s
180 3.410743 7 C s 267 -3.335555 10 C s
242 -2.775346 9 C s 184 2.651852 7 C s
155 2.459816 6 C s 271 -2.352985 10 C s
168 -1.663641 6 C dzz 166 -1.653146 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.701552D+00
MO Center= 1.3D+00, 4.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.524859 5 C s 209 -3.686671 8 C s
126 3.313617 5 C s 213 -3.091230 8 C s
267 2.538419 10 C s 217 -2.149430 8 C s
139 -2.053747 5 C dzz 134 -2.022195 5 C dxx
137 -2.010046 5 C dyy 180 -1.980390 7 C s
Vector 350 Occ=0.000000D+00 E= 8.828304D+00
MO Center= -1.6D+00, -1.5D+00, 1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.066945 2 C s 35 5.467667 2 C s
43 4.423094 2 C s 217 4.086424 8 C s
47 -3.132719 2 C dxx 52 -3.145077 2 C dzz
50 -3.119949 2 C dyy 53 -3.086939 2 C dxx
58 -3.068371 2 C dzz 159 -2.972219 6 C s
Vector 351 Occ=0.000000D+00 E= 8.845545D+00
MO Center= -1.0D+00, -8.3D-02, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.250625 3 C s 64 5.965005 3 C s
79 -2.951237 3 C dyy 76 -2.928667 3 C dxx
81 -2.931030 3 C dzz 85 -2.530668 3 C dyy
87 -2.434789 3 C dzz 82 -2.409744 3 C dxx
72 -2.005777 3 C s 246 1.696199 9 C s
Vector 352 Occ=0.000000D+00 E= 8.939761D+00
MO Center= 1.6D+00, 4.4D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.358700 9 C s 155 5.603345 6 C s
246 -5.297348 9 C s 271 -3.895960 10 C s
184 -3.214530 7 C s 238 3.193022 9 C s
217 3.129692 8 C s 151 2.998979 6 C s
275 -2.898070 10 C s 213 -2.847564 8 C s
Vector 353 Occ=0.000000D+00 E= 8.946045D+00
MO Center= 1.4D+00, 5.5D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.784710 8 C s 130 6.995806 5 C s
188 -6.251575 7 C s 213 -5.561074 8 C s
126 -5.378252 5 C s 184 5.261061 7 C s
159 -4.389096 6 C s 271 4.327984 10 C s
68 4.094615 3 C s 275 -3.684530 10 C s
Vector 354 Occ=0.000000D+00 E= 9.054641D+00
MO Center= 1.3D+00, 5.0D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.200131 5 C s 155 -6.898802 6 C s
271 -6.503445 10 C s 184 6.271562 7 C s
242 6.038730 9 C s 213 -5.643149 8 C s
217 2.502570 8 C s 68 -2.479423 3 C s
151 -2.408149 6 C s 267 -2.310678 10 C s
Vector 355 Occ=0.000000D+00 E= 1.779466D+01
MO Center= -3.0D+00, -1.3D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.004548 1 O s 10 6.000144 1 O s
43 3.869984 2 C s 97 -3.210019 4 O s
14 -3.184956 1 O s 93 -3.047493 4 O s
18 -3.031561 1 O dxx 21 -3.022266 1 O dyy
23 -3.033187 1 O dzz 130 -2.701176 5 C s
Vector 356 Occ=0.000000D+00 E= 1.784054D+01
MO Center= -2.3D+00, 3.4D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.071792 4 O s 93 6.855838 4 O s
43 3.818826 2 C s 6 3.199330 1 O s
105 -3.037420 4 O dxx 108 -3.035420 4 O dyy
110 -3.027916 4 O dzz 116 -2.639264 4 O dzz
111 -2.580802 4 O dxx 114 -2.576852 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.455832D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.853277 9 C s 180 2.790138 7 C s
209 2.759184 8 C s 184 2.738592 7 C s
238 2.748477 9 C s 151 2.669122 6 C s
39 2.529351 2 C s 267 2.361457 10 C s
72 -2.280700 3 C s 155 2.227995 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561321D+01
MO Center= 1.2D-01, -2.9D-01, 3.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.731455 8 C s 39 6.416209 2 C s
213 -5.362721 8 C s 68 4.932058 3 C s
159 -4.315993 6 C s 43 4.206637 2 C s
35 3.528090 2 C s 209 -3.431639 8 C s
131 3.326419 5 C px 64 3.068311 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573362D+01
MO Center= -8.1D-02, -2.6D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.057308 2 C s 68 -4.433528 3 C s
155 -4.185495 6 C s 267 2.877581 10 C s
31 -2.700785 2 C s 43 2.713191 2 C s
35 2.689094 2 C s 151 -2.514556 6 C s
53 -2.146137 2 C dxx 58 -2.098578 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.581412D+01
MO Center= 2.1D+00, 4.5D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.999021 9 C s 184 -5.905159 7 C s
246 -4.196299 9 C s 238 3.921016 9 C s
155 3.663912 6 C s 180 -3.407872 7 C s
234 -3.333353 9 C s 176 2.831427 7 C s
256 -2.723235 9 C dxx 248 -2.560975 9 C py
Vector 361 Occ=0.000000D+00 E= 3.593735D+01
MO Center= 7.3D-01, -1.2D-01, -2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.519448 8 C s 188 6.116183 7 C s
43 5.950663 2 C s 271 -5.903445 10 C s
130 -5.803788 5 C s 39 5.199679 2 C s
184 -4.341371 7 C s 213 3.946903 8 C s
267 -3.296332 10 C s 74 2.956545 3 C py
Vector 362 Occ=0.000000D+00 E= 3.601929D+01
MO Center= 2.3D-01, 4.7D-01, 2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.545888 8 C s 130 6.473701 5 C s
246 -4.740790 9 C s 213 -4.693654 8 C s
126 -4.407261 5 C s 159 -4.046911 6 C s
275 -4.042014 10 C s 64 -3.832310 3 C s
72 3.665044 3 C s 242 3.628583 9 C s
Vector 363 Occ=0.000000D+00 E= 3.621607D+01
MO Center= 4.1D-01, 2.1D-01, 4.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.930860 5 C s 217 -5.110460 8 C s
68 -4.358001 3 C s 122 4.097173 5 C s
118 -3.045286 5 C s 143 -2.732566 5 C dyy
267 2.716789 10 C s 130 -2.635237 5 C s
151 2.634412 6 C s 85 2.109561 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664257D+01
MO Center= 1.1D+00, 3.7D-01, -6.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.266330 5 C s 155 -5.099798 6 C s
271 -4.702503 10 C s 68 -4.032576 3 C s
184 3.836234 7 C s 242 3.745743 9 C s
267 -3.630255 10 C s 180 3.463375 7 C s
151 -3.227703 6 C s 238 3.234298 9 C s
Vector 365 Occ=0.000000D+00 E= 6.747345D+01
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138380 1 O s 6 4.959203 1 O s
43 4.468666 2 C s 2 -4.079998 1 O s
14 -3.593037 1 O s 130 -3.105468 5 C s
97 -2.852006 4 O s 1 2.540533 1 O s
24 -2.389151 1 O dxx 27 -2.354534 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.760506D+01
MO Center= -2.3D+00, 4.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.403683 4 O s 93 4.801149 4 O s
89 -4.091782 4 O s 43 4.068089 2 C s
88 2.542855 4 O s 116 -2.495675 4 O dzz
111 -2.456457 4 O dxx 114 -2.441721 4 O dyy
105 -2.235516 4 O dxx 108 -2.236776 4 O dyy
center of mass
--------------
x = -0.08145324 y = -0.00003223 z = 0.09135764
moments of inertia (a.u.)
------------------
747.487319453428 -583.044333042968 199.141966942502
-583.044333042968 2051.515777342564 55.368057690988
199.141966942502 55.368057690988 2748.530058546883
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 1.641920 1.756857 1.756857 -1.871794
1 0 1 0 0.037081 0.849484 0.849484 -1.661886
1 0 0 1 -0.165077 -3.164237 -3.164237 6.163397
2 2 0 0 -46.731877 -571.725833 -571.725833 1096.719790
2 1 1 0 -1.860754 -157.997359 -157.997359 314.133965
2 1 0 1 0.265093 53.972954 53.972954 -107.680815
2 0 2 0 -42.198321 -227.568082 -227.568082 412.937842
2 0 1 1 0.175009 15.056764 15.056764 -29.938519
2 0 0 2 -45.402033 -31.043259 -31.043259 16.684485
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-180189.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 6909.8 date: Sat Dec 9 06:33:14 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57264E-07
Largest S eigenvalue : 5.71923E-06
Time after variat. SCF: 6914.0
Time prior to 1st pass: 6914.1
Total DFT energy = -460.264523578487
One electron energy = -1584.330402556483
Coulomb energy = 703.251383905838
Exchange-Corr. energy = -63.643638455658
Nuclear repulsion energy = 484.458133527816
Numeric. integr. density = 71.999937646461
Total iterative time = 103.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.897908 -3.151694 0.654547 0.004187 -0.001071 -0.000379
2 C -3.276121 -2.997111 0.392632 0.000000 0.000000 0.000000
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 7064.9 date: Sat Dec 9 06:35:49 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57536E-07
Largest S eigenvalue : 5.71966E-06
Time after variat. SCF: 7068.9
Time prior to 1st pass: 7069.0
Total DFT energy = -460.264524136434
One electron energy = -1583.816700054341
Coulomb energy = 702.993894576384
Exchange-Corr. energy = -63.640980114877
Nuclear repulsion energy = 484.199261456400
Numeric. integr. density = 71.999938744736
Total iterative time = 103.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.917908 -3.151694 0.654547 -0.004073 0.001082 0.000383
2 C -3.276121 -2.997111 0.392632 0.000000 0.000000 0.000000
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 7218.7 date: Sat Dec 9 06:38:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57488E-07
Largest S eigenvalue : 5.71837E-06
Time after variat. SCF: 7222.9
Time prior to 1st pass: 7223.0
Total DFT energy = -460.264516260009
One electron energy = -1584.222367512726
Coulomb energy = 703.195639840840
Exchange-Corr. energy = -63.644100263231
Nuclear repulsion energy = 484.406311675109
Numeric. integr. density = 71.999939420665
Total iterative time = 103.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.141694 0.654547 -0.001111 0.005372 0.000155
2 C -3.276121 -2.997111 0.392632 0.000000 0.000000 0.000000
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 7373.4 date: Sat Dec 9 06:40:58 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57311E-07
Largest S eigenvalue : 5.72052E-06
Time after variat. SCF: 7377.4
Time prior to 1st pass: 7377.5
Total DFT energy = -460.264516369241
One electron energy = -1583.923777779469
Coulomb energy = 703.049192530244
Exchange-Corr. energy = -63.640510984250
Nuclear repulsion energy = 484.250579864235
Numeric. integr. density = 71.999937251673
Total iterative time = 104.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.161694 0.654547 0.001036 -0.005220 -0.000131
2 C -3.276121 -2.997111 0.392632 0.000000 0.000000 0.000000
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 7528.7 date: Sat Dec 9 06:43:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57413E-07
Largest S eigenvalue : 5.71941E-06
Time after variat. SCF: 7532.9
Time prior to 1st pass: 7532.9
Total DFT energy = -460.264542765185
One electron energy = -1584.048125262779
Coulomb energy = 703.109988279054
Exchange-Corr. energy = -63.642190153474
Nuclear repulsion energy = 484.315784372014
Numeric. integr. density = 71.999938267539
Total iterative time = 102.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.664547 -0.000392 0.000128 0.000441
2 C -3.276121 -2.997111 0.392632 0.000000 0.000000 0.000000
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 7681.7 date: Sat Dec 9 06:46:06 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57390E-07
Largest S eigenvalue : 5.71957E-06
Time after variat. SCF: 7685.9
Time prior to 1st pass: 7686.0
Total DFT energy = -460.264542899191
One electron energy = -1584.097285522910
Coulomb energy = 703.134601676353
Exchange-Corr. energy = -63.642416947091
Nuclear repulsion energy = 484.340557894458
Numeric. integr. density = 71.999938151446
Total iterative time = 103.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.644547 0.000385 -0.000161 -0.000425
2 C -3.276121 -2.997111 0.392632 0.000000 0.000000 0.000000
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 7836.8 date: Sat Dec 9 06:48:41 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57245E-07
Largest S eigenvalue : 5.71253E-06
Time after variat. SCF: 7841.0
Time prior to 1st pass: 7841.0
Total DFT energy = -460.264516597043
One electron energy = -1584.059018114205
Coulomb energy = 703.120403502914
Exchange-Corr. energy = -63.643159190033
Nuclear repulsion energy = 484.317257204280
Numeric. integr. density = 71.999938019748
Total iterative time = 103.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.002306 0.000235 0.000178
2 C -3.266121 -2.997111 0.392632 0.005117 -0.000625 0.000004
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 8003.6 date: Sat Dec 9 06:51:28 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57557E-07
Largest S eigenvalue : 5.72651E-06
Time after variat. SCF: 8007.8
Time prior to 1st pass: 8007.8
Total DFT energy = -460.264516854322
One electron energy = -1584.087736379269
Coulomb energy = 703.124681343124
Exchange-Corr. energy = -63.641452981796
Nuclear repulsion energy = 484.339991163618
Numeric. integr. density = 71.999938430177
Total iterative time = 104.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.002388 -0.000234 -0.000171
2 C -3.286121 -2.997111 0.392632 -0.005203 0.000645 -0.000019
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 8170.6 date: Sat Dec 9 06:54:15 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57485E-07
Largest S eigenvalue : 5.70009E-06
Time after variat. SCF: 8174.8
Time prior to 1st pass: 8174.8
Total DFT energy = -460.264519783893
One electron energy = -1584.222178352727
Coulomb energy = 703.196177870274
Exchange-Corr. energy = -63.642608128291
Nuclear repulsion energy = 484.404088826852
Numeric. integr. density = 71.999938530485
Total iterative time = 103.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000329 -0.000917 0.000038
2 C -3.276121 -2.987111 0.392632 -0.000580 0.004843 0.000037
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 8338.8 date: Sat Dec 9 06:57:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57316E-07
Largest S eigenvalue : 5.73847E-06
Time after variat. SCF: 8343.0
Time prior to 1st pass: 8343.1
Total DFT energy = -460.264520356193
One electron energy = -1583.924100507201
Coulomb energy = 703.048746014289
Exchange-Corr. energy = -63.642003032133
Nuclear repulsion energy = 484.252837168852
Numeric. integr. density = 71.999938111614
Total iterative time = 103.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000317 0.000913 -0.000022
2 C -3.276121 -3.007111 0.392632 0.000639 -0.004750 -0.000078
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 8506.4 date: Sat Dec 9 06:59:51 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57415E-07
Largest S eigenvalue : 5.71965E-06
Time after variat. SCF: 8510.5
Time prior to 1st pass: 8510.5
Total DFT energy = -460.264518410355
One electron energy = -1584.074975923329
Coulomb energy = 703.122745363306
Exchange-Corr. energy = -63.642179180232
Nuclear repulsion energy = 484.329891329901
Numeric. integr. density = 71.999938210461
Total iterative time = 103.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000160 -0.000024 -0.000629
2 C -3.276121 -2.997111 0.402632 0.000023 0.000027 0.005335
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 8673.1 date: Sat Dec 9 07:02:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57390E-07
Largest S eigenvalue : 5.71978E-06
Time after variat. SCF: 8677.3
Time prior to 1st pass: 8677.3
Total DFT energy = -460.264517899928
One electron energy = -1584.070340386335
Coulomb energy = 703.121681198924
Exchange-Corr. energy = -63.642421803416
Nuclear repulsion energy = 484.326563090900
Numeric. integr. density = 71.999938212765
Total iterative time = 102.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000173 0.000024 0.000645
2 C -3.276121 -2.997111 0.382632 0.000060 -0.000090 -0.005393
3 C -2.398902 -0.255389 0.324030 0.000000 0.000000 0.000000
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 8838.4 date: Sat Dec 9 07:05:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.56800E-07
Largest S eigenvalue : 5.72172E-06
Time after variat. SCF: 8844.2
Time prior to 1st pass: 8844.2
Total DFT energy = -460.264510327754
One electron energy = -1584.070727005159
Coulomb energy = 703.120831581271
Exchange-Corr. energy = -63.640765762703
Nuclear repulsion energy = 484.326150858837
Numeric. integr. density = 71.999937089401
Total iterative time = 174.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000397 -0.000311 0.000046
2 C -3.276121 -2.997111 0.392632 -0.000967 -0.000239 -0.000014
3 C -2.388902 -0.255389 0.324030 0.006951 -0.001805 -0.000527
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 9088.7 date: Sat Dec 9 07:09:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57979E-07
Largest S eigenvalue : 5.71745E-06
Time after variat. SCF: 9092.8
Time prior to 1st pass: 9092.9
Total DFT energy = -460.264509975359
One electron energy = -1584.076477306449
Coulomb energy = 703.124581330962
Exchange-Corr. energy = -63.643863685638
Nuclear repulsion energy = 484.331249685766
Numeric. integr. density = 71.999939339953
Total iterative time = 170.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000398 0.000313 -0.000031
2 C -3.276121 -2.997111 0.392632 0.000981 0.000266 -0.000025
3 C -2.408902 -0.255389 0.324030 -0.006984 0.001907 0.000457
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 9331.6 date: Sat Dec 9 07:13:36 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57422E-07
Largest S eigenvalue : 5.71728E-06
Time after variat. SCF: 9335.7
Time prior to 1st pass: 9335.8
Total DFT energy = -460.264509947725
One electron energy = -1584.117666004161
Coulomb energy = 703.145331174072
Exchange-Corr. energy = -63.644120200413
Nuclear repulsion energy = 484.351945082777
Numeric. integr. density = 71.999939168160
Total iterative time = 172.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000063 -0.000151 0.000013
2 C -3.276121 -2.997111 0.392632 -0.000472 -0.001254 0.000026
3 C -2.398902 -0.245389 0.324030 -0.001928 0.007031 0.000188
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 9581.6 date: Sat Dec 9 07:17:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57381E-07
Largest S eigenvalue : 5.72119E-06
Time after variat. SCF: 9585.7
Time prior to 1st pass: 9585.8
Total DFT energy = -460.264509773547
One electron energy = -1584.029065795825
Coulomb energy = 703.099783085880
Exchange-Corr. energy = -63.640498272167
Nuclear repulsion energy = 484.305271208565
Numeric. integr. density = 71.999937267527
Total iterative time = 171.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000058 0.000150 0.000003
2 C -3.276121 -2.997111 0.392632 0.000509 0.001336 -0.000067
3 C -2.398902 -0.265389 0.324030 0.001775 -0.007021 -0.000248
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 9825.9 date: Sat Dec 9 07:21:50 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57490E-07
Largest S eigenvalue : 5.72216E-06
Time after variat. SCF: 9830.0
Time prior to 1st pass: 9830.0
Total DFT energy = -460.264533895731
One electron energy = -1584.072334390542
Coulomb energy = 703.121625671476
Exchange-Corr. energy = -63.642208433678
Nuclear repulsion energy = 484.328383257013
Numeric. integr. density = 71.999938319271
Total iterative time = 94.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000034 0.000028 0.000016
2 C -3.276121 -2.997111 0.392632 -0.000001 0.000022 -0.000921
3 C -2.398902 -0.255389 0.334030 -0.000543 0.000242 0.002228
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 9993.6 date: Sat Dec 9 07:24:38 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57379E-07
Largest S eigenvalue : 5.71966E-06
Time after variat. SCF: 9997.7
Time prior to 1st pass: 9997.7
Total DFT energy = -460.264533102994
One electron energy = -1584.072364739902
Coulomb energy = 703.122593911719
Exchange-Corr. energy = -63.642390955135
Nuclear repulsion energy = 484.327628680325
Numeric. integr. density = 71.999938086336
Total iterative time = 102.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000042 -0.000032 -0.000000
2 C -3.276121 -2.997111 0.392632 0.000018 -0.000001 0.000881
3 C -2.398902 -0.255389 0.314030 0.000516 -0.000255 -0.002303
4 O -3.994435 1.396333 0.496048 0.000000 0.000000 0.000000
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 10170.6 date: Sat Dec 9 07:27:35 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57436E-07
Largest S eigenvalue : 5.71888E-06
Time after variat. SCF: 10174.7
Time prior to 1st pass: 10174.8
Total DFT energy = -460.264523455101
One electron energy = -1584.325693497976
Coulomb energy = 703.251333182056
Exchange-Corr. energy = -63.645549308541
Nuclear repulsion energy = 484.455386169359
Numeric. integr. density = 71.999937525167
Total iterative time = 172.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000072 -0.000184 0.000001
2 C -3.276121 -2.997111 0.392632 -0.000022 0.000207 0.000012
3 C -2.398902 -0.255389 0.324030 -0.003708 0.002902 0.000287
4 O -3.984435 1.396333 0.496048 0.004288 -0.003330 -0.000399
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 10420.3 date: Sat Dec 9 07:31:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57366E-07
Largest S eigenvalue : 5.72003E-06
Time after variat. SCF: 10424.4
Time prior to 1st pass: 10424.5
Total DFT energy = -460.264523992451
One electron energy = -1583.821090466022
Coulomb energy = 702.993822310395
Exchange-Corr. energy = -63.639061797071
Nuclear repulsion energy = 484.201805960247
Numeric. integr. density = 71.999938927171
Total iterative time = 174.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000080 0.000184 0.000015
2 C -3.276121 -2.997111 0.392632 0.000041 -0.000186 -0.000051
3 C -2.398902 -0.255389 0.324030 0.003607 -0.002808 -0.000349
4 O -4.004435 1.396333 0.496048 -0.004215 0.003234 0.000442
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 10670.7 date: Sat Dec 9 07:35:55 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57229E-07
Largest S eigenvalue : 5.71439E-06
Time after variat. SCF: 10674.8
Time prior to 1st pass: 10674.8
Total DFT energy = -460.264521872964
One electron energy = -1583.827656353953
Coulomb energy = 702.997995839795
Exchange-Corr. energy = -63.638877288964
Nuclear repulsion energy = 484.204015930158
Numeric. integr. density = 71.999939050036
Total iterative time = 171.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000057 -0.000036 0.000001
2 C -3.276121 -2.997111 0.392632 0.000328 -0.000595 -0.000058
3 C -2.398902 -0.255389 0.324030 0.002661 -0.004038 -0.000329
4 O -3.994435 1.406333 0.496048 -0.003229 0.004627 0.000382
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 10919.0 date: Sat Dec 9 07:40:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57571E-07
Largest S eigenvalue : 5.72444E-06
Time after variat. SCF: 10923.1
Time prior to 1st pass: 10923.2
Total DFT energy = -460.264521402667
One electron energy = -1584.319129589399
Coulomb energy = 703.247154956553
Exchange-Corr. energy = -63.645736109897
Nuclear repulsion energy = 484.453189340076
Numeric. integr. density = 71.999937349778
Total iterative time = 170.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000065 0.000033 0.000015
2 C -3.276121 -2.997111 0.392632 -0.000316 0.000626 0.000020
3 C -2.398902 -0.255389 0.324030 -0.002797 0.004115 0.000267
4 O -3.994435 1.386333 0.496048 0.003336 -0.004707 -0.000339
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 11167.1 date: Sat Dec 9 07:44:11 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57405E-07
Largest S eigenvalue : 5.71975E-06
Time after variat. SCF: 11171.2
Time prior to 1st pass: 11171.3
Total DFT energy = -460.264542926725
One electron energy = -1584.046258335357
Coulomb energy = 703.109421878808
Exchange-Corr. energy = -63.642130532886
Nuclear repulsion energy = 484.314424062709
Numeric. integr. density = 71.999938308415
Total iterative time = 101.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000005 0.000016 0.000029
2 C -3.276121 -2.997111 0.392632 0.000049 -0.000010 0.000247
3 C -2.398902 -0.255389 0.324030 0.000350 -0.000355 -0.000773
4 O -3.994435 1.396333 0.506048 -0.000443 0.000389 0.000378
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 11345.0 date: Sat Dec 9 07:47:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57400E-07
Largest S eigenvalue : 5.71925E-06
Time after variat. SCF: 11349.2
Time prior to 1st pass: 11349.3
Total DFT energy = -460.264543497641
One electron energy = -1584.098826097618
Coulomb energy = 703.134952176729
Exchange-Corr. energy = -63.642476880206
Nuclear repulsion energy = 484.341807303455
Numeric. integr. density = 71.999938123974
Total iterative time = 102.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000002 -0.000019 -0.000013
2 C -3.276121 -2.997111 0.392632 -0.000029 0.000033 -0.000285
3 C -2.398902 -0.255389 0.324030 -0.000370 0.000337 0.000695
4 O -3.994435 1.396333 0.486048 0.000431 -0.000364 -0.000317
5 C 0.334370 0.340383 0.053024 0.000000 0.000000 0.000000
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 11526.2 date: Sat Dec 9 07:50:10 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.56722E-07
Largest S eigenvalue : 5.73609E-06
Time after variat. SCF: 11530.3
Time prior to 1st pass: 11530.3
Total DFT energy = -460.264511886510
One electron energy = -1584.079392115148
Coulomb energy = 703.122611526387
Exchange-Corr. energy = -63.642173095455
Nuclear repulsion energy = 484.334441797706
Numeric. integr. density = 71.999937422792
Total iterative time = 99.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000006 -0.000010 0.000009
2 C -3.276121 -2.997111 0.392632 -0.000035 -0.000087 -0.000001
3 C -2.398902 -0.255389 0.324030 -0.001659 -0.000376 0.000049
4 O -3.994435 1.396333 0.496048 -0.000604 0.000258 0.000107
5 C 0.344370 0.340383 0.053024 0.006147 -0.000283 -0.000473
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 11711.3 date: Sat Dec 9 07:53:16 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58096E-07
Largest S eigenvalue : 5.70290E-06
Time after variat. SCF: 11715.4
Time prior to 1st pass: 11715.5
Total DFT energy = -460.264511907676
One electron energy = -1584.067384424725
Coulomb energy = 703.122390663607
Exchange-Corr. energy = -63.642444959793
Nuclear repulsion energy = 484.322926813234
Numeric. integr. density = 71.999939162608
Total iterative time = 101.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000014 0.000007 0.000007
2 C -3.276121 -2.997111 0.392632 0.000052 0.000110 -0.000037
3 C -2.398902 -0.255389 0.324030 0.001689 0.000398 -0.000130
4 O -3.994435 1.396333 0.496048 0.000621 -0.000260 -0.000054
5 C 0.324370 0.340383 0.053024 -0.006163 0.000229 0.000469
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 11896.5 date: Sat Dec 9 07:56:21 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57629E-07
Largest S eigenvalue : 5.71886E-06
Time after variat. SCF: 11900.5
Time prior to 1st pass: 11900.6
Total DFT energy = -460.264511065194
One electron energy = -1584.077333668424
Coulomb energy = 703.124961630896
Exchange-Corr. energy = -63.642524581703
Nuclear repulsion energy = 484.330385554037
Numeric. integr. density = 71.999938708528
Total iterative time = 171.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000060 -0.000051 0.000013
2 C -3.276121 -2.997111 0.392632 -0.000234 0.000036 0.000004
3 C -2.398902 -0.255389 0.324030 -0.000347 -0.001272 -0.000005
4 O -3.994435 1.396333 0.496048 0.000380 0.000150 -0.000011
5 C 0.334370 0.350383 0.053024 -0.000186 0.006799 0.000027
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 12150.4 date: Sat Dec 9 08:00:35 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57058E-07
Largest S eigenvalue : 5.71864E-06
Time after variat. SCF: 12154.5
Time prior to 1st pass: 12154.6
Total DFT energy = -460.264511279385
One electron energy = -1584.069322363730
Coulomb energy = 703.120147159733
Exchange-Corr. energy = -63.642101400872
Nuclear repulsion energy = 484.326765325485
Numeric. integr. density = 71.999937686309
Total iterative time = 164.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000051 0.000048 0.000003
2 C -3.276121 -2.997111 0.392632 0.000251 -0.000013 -0.000043
3 C -2.398902 -0.255389 0.324030 0.000311 0.001272 -0.000067
4 O -3.994435 1.396333 0.496048 -0.000373 -0.000145 0.000065
5 C 0.334370 0.330383 0.053024 0.000292 -0.006733 -0.000043
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 12396.4 date: Sat Dec 9 08:04:41 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58319E-07
Largest S eigenvalue : 5.72273E-06
Time after variat. SCF: 12400.6
Time prior to 1st pass: 12400.7
Total DFT energy = -460.264537642246
One electron energy = -1584.071872239274
Coulomb energy = 703.122220463411
Exchange-Corr. energy = -63.642321974401
Nuclear repulsion energy = 484.327436108017
Numeric. integr. density = 71.999938328175
Total iterative time = 102.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000001 0.000025
2 C -3.276121 -2.997111 0.392632 0.000029 0.000027 0.000121
3 C -2.398902 -0.255389 0.324030 0.000069 0.000035 -0.000799
4 O -3.994435 1.396333 0.496048 0.000090 -0.000029 0.000185
5 C 0.334370 0.340383 0.063024 -0.000472 0.000038 0.001479
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 12586.3 date: Sat Dec 9 08:07:51 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58219E-07
Largest S eigenvalue : 5.72343E-06
Time after variat. SCF: 12590.5
Time prior to 1st pass: 12590.5
Total DFT energy = -460.264537578574
One electron energy = -1584.072844925645
Coulomb energy = 703.121879010658
Exchange-Corr. energy = -63.642244846083
Nuclear repulsion energy = 484.328673182495
Numeric. integr. density = 71.999938105737
Total iterative time = 101.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000003 -0.000010
2 C -3.276121 -2.997111 0.392632 -0.000013 -0.000003 -0.000160
3 C -2.398902 -0.255389 0.324030 -0.000111 -0.000034 0.000728
4 O -3.994435 1.396333 0.496048 -0.000083 0.000033 -0.000130
5 C 0.334370 0.340383 0.043024 0.000498 -0.000040 -0.001486
6 C 1.078128 2.876567 -0.017118 0.000000 0.000000 0.000000
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 12772.6 date: Sat Dec 9 08:10:57 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.52070E-07
Largest S eigenvalue : 5.62784E-06
Time after variat. SCF: 12776.8
Time prior to 1st pass: 12776.9
Total DFT energy = -460.264506523051
One electron energy = -1584.117747666299
Coulomb energy = 703.144520309745
Exchange-Corr. energy = -63.642682763824
Nuclear repulsion energy = 484.351403597328
Numeric. integr. density = 71.999938380612
Total iterative time = 104.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000017 -0.000025 0.000009
2 C -3.276121 -2.997111 0.392632 -0.000084 0.000041 -0.000009
3 C -2.398902 -0.255389 0.324030 -0.000249 -0.000336 -0.000012
4 O -3.994435 1.396333 0.496048 0.000013 -0.000033 0.000026
5 C 0.334370 0.340383 0.053024 -0.001323 -0.000115 0.000063
6 C 1.088128 2.876567 -0.017118 0.007231 -0.000310 -0.000567
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 12965.6 date: Sat Dec 9 08:14:10 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.62761E-07
Largest S eigenvalue : 5.81119E-06
Time after variat. SCF: 12969.8
Time prior to 1st pass: 12969.9
Total DFT energy = -460.264507203728
One electron energy = -1584.028953403363
Coulomb energy = 703.100515430740
Exchange-Corr. energy = -63.641926592395
Nuclear repulsion energy = 484.305857361291
Numeric. integr. density = 71.999938168799
Total iterative time = 103.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000009 0.000021 0.000007
2 C -3.276121 -2.997111 0.392632 0.000100 -0.000018 -0.000030
3 C -2.398902 -0.255389 0.324030 0.000212 0.000342 -0.000061
4 O -3.994435 1.396333 0.496048 -0.000005 0.000037 0.000028
5 C 0.334370 0.340383 0.053024 0.001349 0.000118 -0.000071
6 C 1.068128 2.876567 -0.017118 -0.007142 0.000390 0.000584
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 13160.8 date: Sat Dec 9 08:17:25 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.63265E-07
Largest S eigenvalue : 5.74747E-06
Time after variat. SCF: 13164.9
Time prior to 1st pass: 13164.9
Total DFT energy = -460.264509194855
One electron energy = -1583.911523406331
Coulomb energy = 703.044410642840
Exchange-Corr. energy = -63.641541100975
Nuclear repulsion energy = 484.244144669610
Numeric. integr. density = 71.999937569666
Total iterative time = 102.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000012 -0.000002 0.000006
2 C -3.276121 -2.997111 0.392632 -0.000041 0.000012 -0.000014
3 C -2.398902 -0.255389 0.324030 -0.000311 0.000019 -0.000007
4 O -3.994435 1.396333 0.496048 0.000047 -0.000055 0.000023
5 C 0.334370 0.340383 0.053024 -0.000602 -0.002873 0.000054
6 C 1.078128 2.886567 -0.017118 -0.000399 0.006816 0.000061
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 13353.2 date: Sat Dec 9 08:20:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.51512E-07
Largest S eigenvalue : 5.69123E-06
Time after variat. SCF: 13357.4
Time prior to 1st pass: 13357.5
Total DFT energy = -460.264508886232
One electron energy = -1584.234935063270
Coulomb energy = 703.200488418508
Exchange-Corr. energy = -63.643065480646
Nuclear repulsion energy = 484.413003239176
Numeric. integr. density = 71.999938952496
Total iterative time = 104.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000019 -0.000000 0.000009
2 C -3.276121 -2.997111 0.392632 0.000057 0.000011 -0.000025
3 C -2.398902 -0.255389 0.324030 0.000278 -0.000015 -0.000066
4 O -3.994435 1.396333 0.496048 -0.000039 0.000060 0.000032
5 C 0.334370 0.340383 0.053024 0.000666 0.002975 -0.000065
6 C 1.078128 2.866567 -0.017118 0.000314 -0.006893 -0.000027
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 13552.0 date: Sat Dec 9 08:23:56 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.60078E-07
Largest S eigenvalue : 5.73659E-06
Time after variat. SCF: 13556.1
Time prior to 1st pass: 13556.2
Total DFT energy = -460.264537471499
One electron energy = -1584.067820374947
Coulomb energy = 703.119847579218
Exchange-Corr. energy = -63.642251213186
Nuclear repulsion energy = 484.325686537415
Numeric. integr. density = 71.999938187704
Total iterative time = 104.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000002 0.000001 0.000011
2 C -3.276121 -2.997111 0.392632 0.000021 0.000009 -0.000005
3 C -2.398902 -0.255389 0.324030 0.000011 0.000035 -0.000017
4 O -3.994435 1.396333 0.496048 0.000003 0.000005 0.000029
5 C 0.334370 0.340383 0.053024 0.000080 -0.000000 -0.000678
6 C 1.078128 2.876567 -0.007118 -0.000588 0.000035 0.001495
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 13745.5 date: Sat Dec 9 08:27:10 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58980E-07
Largest S eigenvalue : 5.72440E-06
Time after variat. SCF: 13749.6
Time prior to 1st pass: 13749.6
Total DFT energy = -460.264537690781
One electron energy = -1584.077171751002
Coulomb energy = 703.124413672799
Exchange-Corr. energy = -63.642312991003
Nuclear repulsion energy = 484.330533378425
Numeric. integr. density = 71.999938268835
Total iterative time = 104.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000005 -0.000004 0.000004
2 C -3.276121 -2.997111 0.392632 -0.000006 0.000014 -0.000033
3 C -2.398902 -0.255389 0.324030 -0.000046 -0.000031 -0.000055
4 O -3.994435 1.396333 0.496048 0.000003 0.000000 0.000026
5 C 0.334370 0.340383 0.053024 -0.000054 -0.000007 0.000671
6 C 1.078128 2.876567 -0.027118 0.000589 -0.000033 -0.001470
7 C 3.608024 3.507602 -0.269012 0.000000 0.000000 0.000000
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 13936.5 date: Sat Dec 9 08:30:21 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58745E-07
Largest S eigenvalue : 5.81491E-06
Time after variat. SCF: 13940.7
Time prior to 1st pass: 13940.8
Total DFT energy = -460.264512159037
One electron energy = -1583.988113100408
Coulomb energy = 703.079720491740
Exchange-Corr. energy = -63.641975596905
Nuclear repulsion energy = 484.285856046536
Numeric. integr. density = 71.999935136075
Total iterative time = 165.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000011 -0.000001 0.000008
2 C -3.276121 -2.997111 0.392632 0.000015 -0.000002 -0.000021
3 C -2.398902 -0.255389 0.324030 0.000059 -0.000034 -0.000037
4 O -3.994435 1.396333 0.496048 0.000000 0.000027 0.000027
5 C 0.334370 0.340383 0.053024 -0.000032 -0.000784 0.000007
6 C 1.078128 2.876567 -0.017118 -0.003188 -0.000154 0.000266
7 C 3.618024 3.507602 -0.269012 0.006571 0.000232 -0.000531
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 14197.5 date: Sat Dec 9 08:34:42 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.56013E-07
Largest S eigenvalue : 5.62477E-06
Time after variat. SCF: 14201.6
Time prior to 1st pass: 14201.7
Total DFT energy = -460.264511884464
One electron energy = -1584.158860444344
Coulomb energy = 703.165552625623
Exchange-Corr. energy = -63.642648017215
Nuclear repulsion energy = 484.371443951473
Numeric. integr. density = 71.999941288474
Total iterative time = 176.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000003 -0.000003 0.000007
2 C -3.276121 -2.997111 0.392632 0.000002 0.000027 -0.000018
3 C -2.398902 -0.255389 0.324030 -0.000099 0.000036 -0.000035
4 O -3.994435 1.396333 0.496048 0.000007 -0.000024 0.000027
5 C 0.334370 0.340383 0.053024 0.000062 0.000787 -0.000015
6 C 1.078128 2.876567 -0.017118 0.003301 0.000190 -0.000254
7 C 3.598024 3.507602 -0.269012 -0.006629 -0.000327 0.000517
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 14465.7 date: Sat Dec 9 08:39:10 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.59085E-07
Largest S eigenvalue : 5.76448E-06
Time after variat. SCF: 14469.8
Time prior to 1st pass: 14469.9
Total DFT energy = -460.264506868126
One electron energy = -1583.891364714287
Coulomb energy = 703.031967733973
Exchange-Corr. energy = -63.641462769222
Nuclear repulsion energy = 484.236352881410
Numeric. integr. density = 71.999938829762
Total iterative time = 104.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000009 0.000003 0.000008
2 C -3.276121 -2.997111 0.392632 0.000020 0.000030 -0.000020
3 C -2.398902 -0.255389 0.324030 -0.000035 -0.000071 -0.000035
4 O -3.994435 1.396333 0.496048 0.000042 -0.000006 0.000023
5 C 0.334370 0.340383 0.053024 -0.000323 0.000035 0.000030
6 C 1.078128 2.876567 -0.017118 -0.000845 -0.001494 0.000096
7 C 3.608024 3.517602 -0.269012 0.000297 0.007369 -0.000031
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 14669.2 date: Sat Dec 9 08:42:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.55788E-07
Largest S eigenvalue : 5.67325E-06
Time after variat. SCF: 14673.4
Time prior to 1st pass: 14673.4
Total DFT energy = -460.264507145091
One electron energy = -1584.255034873715
Coulomb energy = 703.212958430646
Exchange-Corr. energy = -63.643138528317
Nuclear repulsion energy = 484.420707826295
Numeric. integr. density = 71.999937645111
Total iterative time = 102.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000002 -0.000006 0.000007
2 C -3.276121 -2.997111 0.392632 -0.000003 -0.000006 -0.000018
3 C -2.398902 -0.255389 0.324030 -0.000003 0.000073 -0.000038
4 O -3.994435 1.396333 0.496048 -0.000033 0.000010 0.000031
5 C 0.334370 0.340383 0.053024 0.000352 -0.000033 -0.000038
6 C 1.078128 2.876567 -0.017118 0.000846 0.001495 -0.000070
7 C 3.608024 3.497602 -0.269012 -0.000181 -0.007320 -0.000001
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 14865.2 date: Sat Dec 9 08:45:49 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.60441E-07
Largest S eigenvalue : 5.72142E-06
Time after variat. SCF: 14869.3
Time prior to 1st pass: 14869.3
Total DFT energy = -460.264538014110
One electron energy = -1584.080310617162
Coulomb energy = 703.125813223292
Exchange-Corr. energy = -63.642302676147
Nuclear repulsion energy = 484.332262055908
Numeric. integr. density = 71.999938504319
Total iterative time = 101.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000001 0.000006
2 C -3.276121 -2.997111 0.392632 0.000007 0.000015 -0.000026
3 C -2.398902 -0.255389 0.324030 -0.000022 0.000011 0.000037
4 O -3.994435 1.396333 0.496048 0.000010 -0.000008 0.000021
5 C 0.334370 0.340383 0.053024 0.000033 0.000094 0.000074
6 C 1.078128 2.876567 -0.017118 0.000249 0.000013 -0.000655
7 C 3.608024 3.507602 -0.259012 -0.000527 -0.000025 0.001400
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 15060.6 date: Sat Dec 9 08:49:05 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.60811E-07
Largest S eigenvalue : 5.73654E-06
Time after variat. SCF: 15064.8
Time prior to 1st pass: 15064.9
Total DFT energy = -460.264537817546
One electron energy = -1584.064778381538
Coulomb energy = 703.118497072679
Exchange-Corr. energy = -63.642262526851
Nuclear repulsion energy = 484.324006018165
Numeric. integr. density = 71.999937908937
Total iterative time = 100.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000002 0.000010
2 C -3.276121 -2.997111 0.392632 0.000009 0.000009 -0.000012
3 C -2.398902 -0.255389 0.324030 -0.000019 -0.000008 -0.000109
4 O -3.994435 1.396333 0.496048 -0.000002 0.000011 0.000034
5 C 0.334370 0.340383 0.053024 -0.000003 -0.000094 -0.000082
6 C 1.078128 2.876567 -0.017118 -0.000257 -0.000007 0.000683
7 C 3.608024 3.507602 -0.279012 0.000563 0.000004 -0.001423
8 C 5.426296 1.612566 -0.453541 0.000000 0.000000 0.000000
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 15256.8 date: Sat Dec 9 08:52:21 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.62417E-07
Largest S eigenvalue : 5.67813E-06
Time after variat. SCF: 15260.9
Time prior to 1st pass: 15261.0
Total DFT energy = -460.264507218675
One electron energy = -1583.877530076381
Coulomb energy = 703.024691068365
Exchange-Corr. energy = -63.641509616539
Nuclear repulsion energy = 484.229841405881
Numeric. integr. density = 71.999939677078
Total iterative time = 101.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000007 0.000002 0.000008
2 C -3.276121 -2.997111 0.392632 0.000037 0.000020 -0.000022
3 C -2.398902 -0.255389 0.324030 -0.000004 0.000028 -0.000039
4 O -3.994435 1.396333 0.496048 0.000016 -0.000032 0.000026
5 C 0.334370 0.340383 0.053024 -0.000008 0.000130 -0.000008
6 C 1.078128 2.876567 -0.017118 -0.000536 0.000062 0.000073
7 C 3.608024 3.507602 -0.269012 -0.002229 0.001254 0.000150
8 C 5.436296 1.612566 -0.453541 0.007326 0.000231 -0.000606
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 15455.6 date: Sat Dec 9 08:55:40 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.52581E-07
Largest S eigenvalue : 5.76206E-06
Time after variat. SCF: 15459.8
Time prior to 1st pass: 15459.8
Total DFT energy = -460.264507316412
One electron energy = -1584.268926939897
Coulomb energy = 703.220265029008
Exchange-Corr. energy = -63.643092134383
Nuclear repulsion energy = 484.427246728861
Numeric. integr. density = 71.999936753327
Total iterative time = 103.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000000 -0.000005 0.000008
2 C -3.276121 -2.997111 0.392632 -0.000021 0.000002 -0.000017
3 C -2.398902 -0.255389 0.324030 -0.000035 -0.000026 -0.000034
4 O -3.994435 1.396333 0.496048 -0.000008 0.000035 0.000029
5 C 0.334370 0.340383 0.053024 0.000037 -0.000131 0.000001
6 C 1.078128 2.876567 -0.017118 0.000539 -0.000056 -0.000048
7 C 3.608024 3.507602 -0.269012 0.002291 -0.001315 -0.000178
8 C 5.416296 1.612566 -0.453541 -0.007263 -0.000158 0.000571
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 15658.7 date: Sat Dec 9 08:59:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58660E-07
Largest S eigenvalue : 5.69510E-06
Time after variat. SCF: 15662.8
Time prior to 1st pass: 15662.8
Total DFT energy = -460.264509316073
One electron energy = -1584.023105235563
Coulomb energy = 703.097472701305
Exchange-Corr. energy = -63.642070921995
Nuclear repulsion energy = 484.303194140180
Numeric. integr. density = 71.999937021162
Total iterative time = 105.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000012 0.000001 0.000009
2 C -3.276121 -2.997111 0.392632 0.000008 0.000009 -0.000019
3 C -2.398902 -0.255389 0.324030 -0.000018 -0.000026 -0.000036
4 O -3.994435 1.396333 0.496048 0.000036 -0.000006 0.000024
5 C 0.334370 0.340383 0.053024 0.000150 -0.000516 -0.000018
6 C 1.078128 2.876567 -0.017118 0.000574 0.000566 -0.000044
7 C 3.608024 3.507602 -0.269012 0.000632 -0.002364 -0.000076
8 C 5.426296 1.622566 -0.453541 0.000148 0.006646 -0.000020
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 15856.9 date: Sat Dec 9 09:02:21 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.56086E-07
Largest S eigenvalue : 5.74194E-06
Time after variat. SCF: 15861.0
Time prior to 1st pass: 15861.0
Total DFT energy = -460.264509271609
One electron energy = -1584.123601558465
Coulomb energy = 703.147560307175
Exchange-Corr. energy = -63.642539546817
Nuclear repulsion energy = 484.354071526498
Numeric. integr. density = 71.999939399137
Total iterative time = 103.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000005 -0.000004 0.000007
2 C -3.276121 -2.997111 0.392632 0.000007 0.000013 -0.000019
3 C -2.398902 -0.255389 0.324030 -0.000020 0.000029 -0.000036
4 O -3.994435 1.396333 0.496048 -0.000029 0.000010 0.000031
5 C 0.334370 0.340383 0.053024 -0.000122 0.000517 0.000011
6 C 1.078128 2.876567 -0.017118 -0.000574 -0.000559 0.000069
7 C 3.608024 3.507602 -0.269012 -0.000550 0.002311 0.000047
8 C 5.426296 1.602566 -0.453541 -0.000250 -0.006727 0.000003
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 16056.1 date: Sat Dec 9 09:05:40 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.60709E-07
Largest S eigenvalue : 5.72943E-06
Time after variat. SCF: 16060.3
Time prior to 1st pass: 16060.4
Total DFT energy = -460.264537875929
One electron energy = -1584.091970473407
Coulomb energy = 703.131837654393
Exchange-Corr. energy = -63.642357391987
Nuclear repulsion energy = 484.337952335072
Numeric. integr. density = 71.999938096598
Total iterative time = 102.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000003 0.000008
2 C -3.276121 -2.997111 0.392632 0.000001 0.000009 -0.000016
3 C -2.398902 -0.255389 0.324030 -0.000025 -0.000003 -0.000046
4 O -3.994435 1.396333 0.496048 0.000000 0.000008 0.000027
5 C 0.334370 0.340383 0.053024 0.000008 -0.000014 -0.000074
6 C 1.078128 2.876567 -0.017118 0.000076 0.000008 0.000073
7 C 3.608024 3.507602 -0.269012 0.000183 -0.000139 -0.000664
8 C 5.426296 1.612566 -0.443541 -0.000609 -0.000006 0.001439
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 16253.9 date: Sat Dec 9 09:08:58 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.61564E-07
Largest S eigenvalue : 5.72269E-06
Time after variat. SCF: 16258.0
Time prior to 1st pass: 16258.1
Total DFT energy = -460.264537620173
One electron energy = -1584.053130841608
Coulomb energy = 703.112478780417
Exchange-Corr. energy = -63.642208202003
Nuclear repulsion energy = 484.318322643021
Numeric. integr. density = 71.999938384295
Total iterative time = 103.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000001 0.000008
2 C -3.276121 -2.997111 0.392632 0.000014 0.000013 -0.000023
3 C -2.398902 -0.255389 0.324030 -0.000016 0.000006 -0.000026
4 O -3.994435 1.396333 0.496048 0.000008 -0.000005 0.000027
5 C 0.334370 0.340383 0.053024 0.000021 0.000014 0.000067
6 C 1.078128 2.876567 -0.017118 -0.000075 -0.000000 -0.000047
7 C 3.608024 3.507602 -0.269012 -0.000151 0.000134 0.000643
8 C 5.426296 1.612566 -0.463541 0.000593 0.000007 -0.001464
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000000 0.000000
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 16454.0 date: Sat Dec 9 09:12:18 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.60628E-07
Largest S eigenvalue : 5.79435E-06
Time after variat. SCF: 16458.1
Time prior to 1st pass: 16458.2
Total DFT energy = -460.264510722389
One electron energy = -1583.911253510562
Coulomb energy = 703.040470547371
Exchange-Corr. energy = -63.641444241482
Nuclear repulsion energy = 484.247716482284
Numeric. integr. density = 71.999938898257
Total iterative time = 173.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000002 -0.000007 0.000007
2 C -3.276121 -2.997111 0.392632 0.000004 0.000016 -0.000021
3 C -2.398902 -0.255389 0.324030 0.000020 0.000061 -0.000032
4 O -3.994435 1.396333 0.496048 -0.000042 0.000007 0.000030
5 C 0.334370 0.340383 0.053024 -0.000481 0.000500 0.000055
6 C 1.078128 2.876567 -0.017118 -0.000343 -0.000333 0.000041
7 C 3.608024 3.507602 -0.269012 0.000597 0.000066 -0.000062
8 C 5.426296 1.612566 -0.453541 -0.001465 -0.000189 0.000069
9 C 4.716169 -0.914706 -0.385440 0.006873 -0.000472 -0.000558
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 16721.5 date: Sat Dec 9 09:16:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.54228E-07
Largest S eigenvalue : 5.64552E-06
Time after variat. SCF: 16725.7
Time prior to 1st pass: 16725.7
Total DFT energy = -460.264510135744
One electron energy = -1584.235481939819
Coulomb energy = 703.204642288783
Exchange-Corr. energy = -63.643170257575
Nuclear repulsion energy = 484.409499772866
Numeric. integr. density = 71.999937661351
Total iterative time = 171.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000010 0.000004 0.000008
2 C -3.276121 -2.997111 0.392632 0.000012 0.000007 -0.000018
3 C -2.398902 -0.255389 0.324030 -0.000058 -0.000060 -0.000041
4 O -3.994435 1.396333 0.496048 0.000049 -0.000003 0.000024
5 C 0.334370 0.340383 0.053024 0.000514 -0.000504 -0.000064
6 C 1.078128 2.876567 -0.017118 0.000345 0.000341 -0.000015
7 C 3.608024 3.507602 -0.269012 -0.000565 -0.000081 0.000039
8 C 5.426296 1.612566 -0.453541 0.001452 0.000186 -0.000094
9 C 4.696169 -0.914706 -0.385440 -0.006961 0.000401 0.000560
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 16992.0 date: Sat Dec 9 09:21:16 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.55245E-07
Largest S eigenvalue : 5.71048E-06
Time after variat. SCF: 16996.2
Time prior to 1st pass: 16996.3
Total DFT energy = -460.264509811687
One electron energy = -1584.192982675316
Coulomb energy = 703.183133891300
Exchange-Corr. energy = -63.643099300389
Nuclear repulsion energy = 484.388438272718
Numeric. integr. density = 71.999938363775
Total iterative time = 170.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000006 0.000003 0.000008
2 C -3.276121 -2.997111 0.392632 0.000010 0.000010 -0.000020
3 C -2.398902 -0.255389 0.324030 0.000037 -0.000027 -0.000042
4 O -3.994435 1.396333 0.496048 -0.000001 0.000016 0.000028
5 C 0.334370 0.340383 0.053024 0.000081 0.000499 -0.000010
6 C 1.078128 2.876567 -0.017118 -0.000314 -0.000311 0.000044
7 C 3.608024 3.507602 -0.269012 0.000526 -0.000513 -0.000063
8 C 5.426296 1.612566 -0.453541 -0.000865 -0.003196 0.000069
9 C 4.706169 -0.904706 -0.385440 -0.000393 0.007042 0.000045
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 17259.5 date: Sat Dec 9 09:25:44 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.59572E-07
Largest S eigenvalue : 5.72735E-06
Time after variat. SCF: 17263.7
Time prior to 1st pass: 17263.7
Total DFT energy = -460.264510214405
One electron energy = -1583.953607105131
Coulomb energy = 703.061904214272
Exchange-Corr. energy = -63.641514558976
Nuclear repulsion energy = 484.268707235430
Numeric. integr. density = 71.999938125339
Total iterative time = 169.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000006 0.000008
2 C -3.276121 -2.997111 0.392632 0.000006 0.000013 -0.000019
3 C -2.398902 -0.255389 0.324030 -0.000074 0.000029 -0.000031
4 O -3.994435 1.396333 0.496048 0.000008 -0.000012 0.000027
5 C 0.334370 0.340383 0.053024 -0.000053 -0.000496 0.000002
6 C 1.078128 2.876567 -0.017118 0.000312 0.000316 -0.000018
7 C 3.608024 3.507602 -0.269012 -0.000486 0.000492 0.000039
8 C 5.426296 1.612566 -0.453541 0.000811 0.003088 -0.000091
9 C 4.706169 -0.924706 -0.385440 0.000481 -0.006957 -0.000060
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 17525.2 date: Sat Dec 9 09:30:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.60649E-07
Largest S eigenvalue : 5.71888E-06
Time after variat. SCF: 17529.4
Time prior to 1st pass: 17529.5
Total DFT energy = -460.264538022855
One electron energy = -1584.088267045948
Coulomb energy = 703.129785217924
Exchange-Corr. energy = -63.642342958855
Nuclear repulsion energy = 484.336286764024
Numeric. integr. density = 71.999938195627
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000000 0.000010
2 C -3.276121 -2.997111 0.392632 0.000012 0.000010 -0.000039
3 C -2.398902 -0.255389 0.324030 -0.000010 -0.000008 0.000045
4 O -3.994435 1.396333 0.496048 0.000005 0.000002 0.000011
5 C 0.334370 0.340383 0.053024 0.000084 -0.000063 0.000079
6 C 1.078128 2.876567 -0.017118 0.000018 0.000027 -0.000047
7 C 3.608024 3.507602 -0.269012 -0.000034 -0.000008 0.000066
8 C 5.426296 1.612566 -0.453541 0.000079 0.000006 -0.000658
9 C 4.706169 -0.914706 -0.375440 -0.000574 0.000042 0.001394
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 17719.2 date: Sat Dec 9 09:33:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.61419E-07
Largest S eigenvalue : 5.73334E-06
Time after variat. SCF: 17723.3
Time prior to 1st pass: 17723.4
Total DFT energy = -460.264537991723
One electron energy = -1584.056828623510
Coulomb energy = 703.114533376380
Exchange-Corr. energy = -63.642223000752
Nuclear repulsion energy = 484.319980256160
Numeric. integr. density = 71.999938258232
Total iterative time = 102.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000003 0.000006
2 C -3.276121 -2.997111 0.392632 0.000003 0.000013 0.000000
3 C -2.398902 -0.255389 0.324030 -0.000030 0.000010 -0.000117
4 O -3.994435 1.396333 0.496048 0.000003 0.000001 0.000044
5 C 0.334370 0.340383 0.053024 -0.000054 0.000063 -0.000087
6 C 1.078128 2.876567 -0.017118 -0.000019 -0.000020 0.000073
7 C 3.608024 3.507602 -0.269012 0.000071 -0.000003 -0.000089
8 C 5.426296 1.612566 -0.453541 -0.000094 -0.000000 0.000631
9 C 4.706169 -0.914706 -0.395440 0.000578 -0.000039 -0.001400
10 C 2.172027 -1.550318 -0.133245 0.000000 0.000000 0.000000
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 17913.8 date: Sat Dec 9 09:36:38 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.55099E-07
Largest S eigenvalue : 5.67344E-06
Time after variat. SCF: 17918.1
Time prior to 1st pass: 17918.1
Total DFT energy = -460.264509215013
One electron energy = -1584.037742114384
Coulomb energy = 703.105710801268
Exchange-Corr. energy = -63.642344184639
Nuclear repulsion energy = 484.309866282741
Numeric. integr. density = 71.999940997971
Total iterative time = 106.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000002 0.000003 0.000007
2 C -3.276121 -2.997111 0.392632 -0.000029 -0.000035 -0.000017
3 C -2.398902 -0.255389 0.324030 -0.000309 0.000230 -0.000008
4 O -3.994435 1.396333 0.496048 -0.000049 0.000002 0.000036
5 C 0.334370 0.340383 0.053024 -0.002027 0.000582 0.000135
6 C 1.078128 2.876567 -0.017118 0.000543 0.000515 -0.000033
7 C 3.608024 3.507602 -0.269012 -0.000507 0.000143 0.000035
8 C 5.426296 1.612566 -0.453541 -0.000007 -0.000905 -0.000007
9 C 4.706169 -0.914706 -0.385440 -0.003223 -0.000126 0.000256
10 C 2.182027 -1.550318 -0.133245 0.006724 0.000298 -0.000497
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 18115.8 date: Sat Dec 9 09:40:00 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.59649E-07
Largest S eigenvalue : 5.76563E-06
Time after variat. SCF: 18120.0
Time prior to 1st pass: 18120.1
Total DFT energy = -460.264509549135
One electron energy = -1584.109171684797
Coulomb energy = 703.139407224442
Exchange-Corr. energy = -63.642270703898
Nuclear repulsion energy = 484.347525615118
Numeric. integr. density = 71.999935265168
Total iterative time = 103.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000009 -0.000007 0.000008
2 C -3.276121 -2.997111 0.392632 0.000045 0.000058 -0.000022
3 C -2.398902 -0.255389 0.324030 0.000275 -0.000231 -0.000065
4 O -3.994435 1.396333 0.496048 0.000057 0.000003 0.000018
5 C 0.334370 0.340383 0.053024 0.002088 -0.000624 -0.000148
6 C 1.078128 2.876567 -0.017118 -0.000542 -0.000508 0.000059
7 C 3.608024 3.507602 -0.269012 0.000542 -0.000158 -0.000059
8 C 5.426296 1.612566 -0.453541 -0.000009 0.000898 -0.000018
9 C 4.706169 -0.914706 -0.385440 0.003114 0.000096 -0.000249
10 C 2.162027 -1.550318 -0.133245 -0.006609 -0.000228 0.000554
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 18310.6 date: Sat Dec 9 09:43:15 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.50818E-07
Largest S eigenvalue : 5.69838E-06
Time after variat. SCF: 18317.0
Time prior to 1st pass: 18317.1
Total DFT energy = -460.264507731871
One electron energy = -1584.231094888240
Coulomb energy = 703.198997633065
Exchange-Corr. energy = -63.643193242754
Nuclear repulsion energy = 484.410782766058
Numeric. integr. density = 71.999936362485
Total iterative time = 103.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000018 0.000008
2 C -3.276121 -2.997111 0.392632 0.000021 0.000018 -0.000021
3 C -2.398902 -0.255389 0.324030 0.000102 0.000138 -0.000048
4 O -3.994435 1.396333 0.496048 -0.000083 0.000003 0.000036
5 C 0.334370 0.340383 0.053024 0.001174 -0.002305 -0.000122
6 C 1.078128 2.876567 -0.017118 0.000042 -0.000562 0.000008
7 C 3.608024 3.507602 -0.269012 0.000159 -0.000046 -0.000026
8 C 5.426296 1.612566 -0.453541 -0.000377 0.000011 0.000024
9 C 4.706169 -0.914706 -0.385440 -0.000802 -0.001437 0.000076
10 C 2.172027 -1.540318 -0.133245 0.000227 0.007240 0.000020
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 18513.4 date: Sat Dec 9 09:46:38 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.64006E-07
Largest S eigenvalue : 5.74017E-06
Time after variat. SCF: 18517.5
Time prior to 1st pass: 18517.5
Total DFT energy = -460.264507627986
One electron energy = -1583.915143862120
Coulomb energy = 703.045819776709
Exchange-Corr. energy = -63.641412545285
Nuclear repulsion energy = 484.246229002711
Numeric. integr. density = 71.999940100504
Total iterative time = 102.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000005 0.000015 0.000008
2 C -3.276121 -2.997111 0.392632 -0.000006 0.000004 -0.000018
3 C -2.398902 -0.255389 0.324030 -0.000137 -0.000136 -0.000025
4 O -3.994435 1.396333 0.496048 0.000090 0.000001 0.000018
5 C 0.334370 0.340383 0.053024 -0.001100 0.002274 0.000110
6 C 1.078128 2.876567 -0.017118 -0.000043 0.000566 0.000018
7 C 3.608024 3.507602 -0.269012 -0.000124 0.000031 0.000002
8 C 5.426296 1.612566 -0.453541 0.000358 -0.000017 -0.000049
9 C 4.706169 -0.914706 -0.385440 0.000805 0.001443 -0.000082
10 C 2.172027 -1.560318 -0.133245 -0.000282 -0.007318 0.000054
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 18709.9 date: Sat Dec 9 09:49:54 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.59974E-07
Largest S eigenvalue : 5.72925E-06
Time after variat. SCF: 18714.0
Time prior to 1st pass: 18714.1
Total DFT energy = -460.264537417717
One electron energy = -1584.076187687634
Coulomb energy = 703.123876326322
Exchange-Corr. energy = -63.642291660346
Nuclear repulsion energy = 484.330065603941
Numeric. integr. density = 71.999937894902
Total iterative time = 103.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000002 0.000009
2 C -3.276121 -2.997111 0.392632 0.000012 0.000018 -0.000035
3 C -2.398902 -0.255389 0.324030 0.000015 -0.000022 -0.000053
4 O -3.994435 1.396333 0.496048 0.000013 0.000000 0.000060
5 C 0.334370 0.340383 0.053024 0.000155 -0.000055 -0.000657
6 C 1.078128 2.876567 -0.017118 -0.000048 -0.000056 0.000091
7 C 3.608024 3.507602 -0.269012 0.000061 -0.000021 -0.000072
8 C 5.426296 1.612566 -0.453541 0.000000 0.000101 0.000055
9 C 4.706169 -0.914706 -0.385440 0.000260 0.000010 -0.000669
10 C 2.172027 -1.550318 -0.123245 -0.000529 -0.000015 0.001480
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 18912.5 date: Sat Dec 9 09:53:17 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.59385E-07
Largest S eigenvalue : 5.72067E-06
Time after variat. SCF: 18916.6
Time prior to 1st pass: 18916.7
Total DFT energy = -460.264538089632
One electron energy = -1584.068827011015
Coulomb energy = 703.120405023210
Exchange-Corr. energy = -63.642275611590
Nuclear repulsion energy = 484.326159509763
Numeric. integr. density = 71.999938512596
Total iterative time = 103.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000001 0.000007
2 C -3.276121 -2.997111 0.392632 0.000003 0.000005 -0.000003
3 C -2.398902 -0.255389 0.324030 -0.000054 0.000025 -0.000019
4 O -3.994435 1.396333 0.496048 -0.000006 0.000003 -0.000005
5 C 0.334370 0.340383 0.053024 -0.000131 0.000060 0.000651
6 C 1.078128 2.876567 -0.017118 0.000050 0.000064 -0.000065
7 C 3.608024 3.507602 -0.269012 -0.000023 0.000011 0.000049
8 C 5.426296 1.612566 -0.453541 -0.000017 -0.000104 -0.000080
9 C 4.706169 -0.914706 -0.385440 -0.000244 -0.000006 0.000660
10 C 2.172027 -1.550318 -0.143245 0.000554 0.000011 -0.001414
11 H -6.505958 -1.419748 0.727080 0.000000 0.000000 0.000000
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 19115.1 date: Sat Dec 9 09:56:39 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57322E-07
Largest S eigenvalue : 5.71781E-06
Time after variat. SCF: 19119.4
Time prior to 1st pass: 19119.4
Total DFT energy = -460.264538420565
One electron energy = -1584.110243658263
Coulomb energy = 703.136276907908
Exchange-Corr. energy = -63.642616658556
Nuclear repulsion energy = 484.352044988347
Numeric. integr. density = 71.999938108088
Total iterative time = 104.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000837 0.000979 0.000097
2 C -3.276121 -2.997111 0.392632 -0.000296 0.000425 0.000011
3 C -2.398902 -0.255389 0.324030 -0.000111 0.000051 -0.000022
4 O -3.994435 1.396333 0.496048 0.000059 0.000030 0.000016
5 C 0.334370 0.340383 0.053024 0.000030 0.000014 -0.000005
6 C 1.078128 2.876567 -0.017118 0.000004 0.000011 0.000012
7 C 3.608024 3.507602 -0.269012 0.000016 -0.000006 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000006 0.000001 -0.000013
9 C 4.706169 -0.914706 -0.385440 0.000012 -0.000000 -0.000004
10 C 2.172027 -1.550318 -0.133245 0.000014 -0.000005 0.000033
11 H -6.495958 -1.419748 0.727080 0.001213 -0.001461 -0.000123
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 19316.7 date: Sat Dec 9 10:00:01 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57479E-07
Largest S eigenvalue : 5.72109E-06
Time after variat. SCF: 19320.8
Time prior to 1st pass: 19320.8
Total DFT energy = -460.264538494169
One electron energy = -1584.035946782296
Coulomb energy = 703.108592512737
Exchange-Corr. energy = -63.641973051482
Nuclear repulsion energy = 484.304788826872
Numeric. integr. density = 71.999938315925
Total iterative time = 102.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000844 -0.000979 -0.000081
2 C -3.276121 -2.997111 0.392632 0.000307 -0.000399 -0.000049
3 C -2.398902 -0.255389 0.324030 0.000072 -0.000049 -0.000050
4 O -3.994435 1.396333 0.496048 -0.000050 -0.000026 0.000038
5 C 0.334370 0.340383 0.053024 -0.000002 -0.000014 -0.000003
6 C 1.078128 2.876567 -0.017118 -0.000005 -0.000004 0.000013
7 C 3.608024 3.507602 -0.269012 0.000019 -0.000009 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000010 -0.000004 -0.000013
9 C 4.706169 -0.914706 -0.385440 -0.000007 0.000001 -0.000002
10 C 2.172027 -1.550318 -0.133245 0.000014 -0.000005 0.000032
11 H -6.515958 -1.419748 0.727080 -0.001233 0.001478 0.000125
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 19510.6 date: Sat Dec 9 10:03:15 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57390E-07
Largest S eigenvalue : 5.71916E-06
Time after variat. SCF: 19514.7
Time prior to 1st pass: 19514.8
Total DFT energy = -460.264522187263
One electron energy = -1584.044152936298
Coulomb energy = 703.110533495557
Exchange-Corr. energy = -63.640715908989
Nuclear repulsion energy = 484.309813162467
Numeric. integr. density = 71.999938632754
Total iterative time = 106.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.001403 -0.004170 -0.000163
2 C -3.276121 -2.997111 0.392632 0.000111 0.000041 -0.000029
3 C -2.398902 -0.255389 0.324030 -0.000182 0.000089 -0.000020
4 O -3.994435 1.396333 0.496048 0.000097 -0.000037 0.000018
5 C 0.334370 0.340383 0.053024 0.000053 -0.000016 -0.000008
6 C 1.078128 2.876567 -0.017118 -0.000012 -0.000001 0.000014
7 C 3.608024 3.507602 -0.269012 0.000005 -0.000005 -0.000011
8 C 5.426296 1.612566 -0.453541 -0.000001 0.000002 -0.000014
9 C 4.706169 -0.914706 -0.385440 0.000011 -0.000006 -0.000004
10 C 2.172027 -1.550318 -0.133245 -0.000001 0.000007 0.000034
11 H -6.505958 -1.409748 0.727080 -0.001444 0.004150 0.000175
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 19714.6 date: Sat Dec 9 10:06:39 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57412E-07
Largest S eigenvalue : 5.71976E-06
Time after variat. SCF: 19718.7
Time prior to 1st pass: 19718.7
Total DFT energy = -460.264521984738
One electron energy = -1584.102379967204
Coulomb energy = 703.134481413294
Exchange-Corr. energy = -63.643898567968
Nuclear repulsion energy = 484.347275137141
Numeric. integr. density = 71.999938008314
Total iterative time = 104.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.001479 0.004318 0.000187
2 C -3.276121 -2.997111 0.392632 -0.000090 -0.000019 -0.000010
3 C -2.398902 -0.255389 0.324030 0.000144 -0.000086 -0.000053
4 O -3.994435 1.396333 0.496048 -0.000087 0.000040 0.000036
5 C 0.334370 0.340383 0.053024 -0.000025 0.000015 0.000000
6 C 1.078128 2.876567 -0.017118 0.000011 0.000009 0.000012
7 C 3.608024 3.507602 -0.269012 0.000030 -0.000010 -0.000013
8 C 5.426296 1.612566 -0.453541 -0.000015 -0.000005 -0.000012
9 C 4.706169 -0.914706 -0.385440 -0.000006 0.000007 -0.000002
10 C 2.172027 -1.550318 -0.133245 0.000026 -0.000017 0.000031
11 H -6.505958 -1.429748 0.727080 0.001499 -0.004276 -0.000180
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 19918.9 date: Sat Dec 9 10:10:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57409E-07
Largest S eigenvalue : 5.71950E-06
Time after variat. SCF: 19923.2
Time prior to 1st pass: 19923.2
Total DFT energy = -460.264544488970
One electron energy = -1584.069292043793
Coulomb energy = 703.121182008509
Exchange-Corr. energy = -63.642283669208
Nuclear repulsion energy = 484.325849215521
Numeric. integr. density = 71.999938218124
Total iterative time = 101.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000093 -0.000145 -0.000023
2 C -3.276121 -2.997111 0.392632 0.000045 -0.000030 -0.000055
3 C -2.398902 -0.255389 0.324030 -0.000004 -0.000007 0.000003
4 O -3.994435 1.396333 0.496048 -0.000009 0.000000 -0.000032
5 C 0.334370 0.340383 0.053024 0.000013 -0.000002 -0.000000
6 C 1.078128 2.876567 -0.017118 -0.000001 0.000002 0.000012
7 C 3.608024 3.507602 -0.269012 0.000017 -0.000009 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000009 -0.000002 -0.000013
9 C 4.706169 -0.914706 -0.385440 0.000000 0.000001 -0.000003
10 C 2.172027 -1.550318 -0.133245 0.000013 -0.000004 0.000034
11 H -6.505958 -1.419748 0.737080 -0.000136 0.000206 0.000103
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 20121.4 date: Sat Dec 9 10:13:26 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57397E-07
Largest S eigenvalue : 5.71953E-06
Time after variat. SCF: 20125.6
Time prior to 1st pass: 20125.7
Total DFT energy = -460.264544508793
One electron energy = -1584.076791444184
Coulomb energy = 703.123706451596
Exchange-Corr. energy = -63.642316963728
Nuclear repulsion energy = 484.330857447524
Numeric. integr. density = 71.999938190939
Total iterative time = 105.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000091 0.000119 0.000036
2 C -3.276121 -2.997111 0.392632 -0.000028 0.000053 0.000014
3 C -2.398902 -0.255389 0.324030 -0.000036 0.000011 -0.000075
4 O -3.994435 1.396333 0.496048 0.000018 0.000001 0.000086
5 C 0.334370 0.340383 0.053024 0.000015 0.000002 -0.000008
6 C 1.078128 2.876567 -0.017118 -0.000001 0.000005 0.000013
7 C 3.608024 3.507602 -0.269012 0.000016 -0.000006 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000007 -0.000000 -0.000013
9 C 4.706169 -0.914706 -0.385440 0.000004 -0.000001 -0.000004
10 C 2.172027 -1.550318 -0.133245 0.000011 -0.000005 0.000032
11 H -6.505958 -1.419748 0.717080 0.000120 -0.000158 -0.000097
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000000 0.000000
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 20325.6 date: Sat Dec 9 10:16:50 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57344E-07
Largest S eigenvalue : 5.71780E-06
Time after variat. SCF: 20329.8
Time prior to 1st pass: 20329.8
Total DFT energy = -460.264540778922
One electron energy = -1584.066230736516
Coulomb energy = 703.117961127316
Exchange-Corr. energy = -63.641489296313
Nuclear repulsion energy = 484.325218126592
Numeric. integr. density = 71.999938588756
Total iterative time = 106.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000286 0.000185 0.000279
2 C -3.276121 -2.997111 0.392632 -0.000568 0.000237 0.000438
3 C -2.398902 -0.255389 0.324030 0.000022 0.000024 -0.000127
4 O -3.994435 1.396333 0.496048 0.000014 -0.000020 0.000042
5 C 0.334370 0.340383 0.053024 0.000009 -0.000000 0.000007
6 C 1.078128 2.876567 -0.017118 0.000005 0.000013 0.000013
7 C 3.608024 3.507602 -0.269012 0.000011 -0.000005 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000008 -0.000006 -0.000013
9 C 4.706169 -0.914706 -0.385440 0.000006 0.000004 -0.000008
10 C 2.172027 -1.550318 -0.133245 0.000007 -0.000013 0.000030
11 H -6.505958 -1.419748 0.727080 -0.000040 -0.000012 0.000046
12 H -2.661970 -3.940852 -1.349113 0.000819 -0.000330 -0.000605
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 20531.7 date: Sat Dec 9 10:20:16 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57461E-07
Largest S eigenvalue : 5.72111E-06
Time after variat. SCF: 20535.9
Time prior to 1st pass: 20536.0
Total DFT energy = -460.264540862888
One electron energy = -1584.079944816321
Coulomb energy = 703.126884524628
Exchange-Corr. energy = -63.643097304289
Nuclear repulsion energy = 484.331616733094
Numeric. integr. density = 71.999937842545
Total iterative time = 116.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000282 -0.000189 -0.000266
2 C -3.276121 -2.997111 0.392632 0.000578 -0.000214 -0.000477
3 C -2.398902 -0.255389 0.324030 -0.000061 -0.000020 0.000055
4 O -3.994435 1.396333 0.496048 -0.000006 0.000023 0.000013
5 C 0.334370 0.340383 0.053024 0.000019 -0.000000 -0.000015
6 C 1.078128 2.876567 -0.017118 -0.000006 -0.000006 0.000013
7 C 3.608024 3.507602 -0.269012 0.000023 -0.000010 -0.000011
8 C 5.426296 1.612566 -0.453541 -0.000010 0.000003 -0.000013
9 C 4.706169 -0.914706 -0.385440 -0.000001 -0.000003 0.000001
10 C 2.172027 -1.550318 -0.133245 0.000017 0.000004 0.000035
11 H -6.505958 -1.419748 0.727080 0.000031 0.000035 -0.000044
12 H -2.681970 -3.940852 -1.349113 -0.000801 0.000332 0.000618
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 20742.0 date: Sat Dec 9 10:23:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57164E-07
Largest S eigenvalue : 5.72158E-06
Time after variat. SCF: 20746.2
Time prior to 1st pass: 20746.3
Total DFT energy = -460.264539537352
One electron energy = -1584.106790593540
Coulomb energy = 703.139191092228
Exchange-Corr. energy = -63.643264192098
Nuclear repulsion energy = 484.346324156058
Numeric. integr. density = 71.999937514014
Total iterative time = 105.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000003 0.000045 0.000033
2 C -3.276121 -2.997111 0.392632 0.000291 -0.000993 -0.001033
3 C -2.398902 -0.255389 0.324030 0.000095 -0.000141 -0.000338
4 O -3.994435 1.396333 0.496048 -0.000007 -0.000042 0.000070
5 C 0.334370 0.340383 0.053024 0.000005 -0.000010 0.000025
6 C 1.078128 2.876567 -0.017118 -0.000005 -0.000005 0.000017
7 C 3.608024 3.507602 -0.269012 0.000019 -0.000005 -0.000014
8 C 5.426296 1.612566 -0.453541 -0.000006 -0.000004 -0.000013
9 C 4.706169 -0.914706 -0.385440 -0.000009 -0.000005 -0.000003
10 C 2.172027 -1.550318 -0.133245 0.000012 -0.000001 0.000034
11 H -6.505958 -1.419748 0.727080 -0.000008 0.000008 -0.000003
12 H -2.671970 -3.930852 -1.349113 -0.000330 0.001056 0.001086
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 20940.0 date: Sat Dec 9 10:27:04 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57638E-07
Largest S eigenvalue : 5.71735E-06
Time after variat. SCF: 20944.4
Time prior to 1st pass: 20944.5
Total DFT energy = -460.264539549123
One electron energy = -1584.039405567521
Coulomb energy = 703.105655808091
Exchange-Corr. energy = -63.641323318019
Nuclear repulsion energy = 484.310533528325
Numeric. integr. density = 71.999938925408
Total iterative time = 103.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000011 -0.000048 -0.000016
2 C -3.276121 -2.997111 0.392632 -0.000269 0.001018 0.000979
3 C -2.398902 -0.255389 0.324030 -0.000134 0.000141 0.000263
4 O -3.994435 1.396333 0.496048 0.000016 0.000046 -0.000016
5 C 0.334370 0.340383 0.053024 0.000023 0.000009 -0.000033
6 C 1.078128 2.876567 -0.017118 0.000004 0.000012 0.000009
7 C 3.608024 3.507602 -0.269012 0.000015 -0.000010 -0.000010
8 C 5.426296 1.612566 -0.453541 -0.000011 0.000001 -0.000013
9 C 4.706169 -0.914706 -0.385440 0.000014 0.000006 -0.000004
10 C 2.172027 -1.550318 -0.133245 0.000014 -0.000009 0.000032
11 H -6.505958 -1.419748 0.727080 -0.000001 0.000016 0.000005
12 H -2.671970 -3.950852 -1.349113 0.000339 -0.001056 -0.001062
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 21135.2 date: Sat Dec 9 10:30:19 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57542E-07
Largest S eigenvalue : 5.71861E-06
Time after variat. SCF: 21139.4
Time prior to 1st pass: 21139.4
Total DFT energy = -460.264532416071
One electron energy = -1584.108512758766
Coulomb energy = 703.140085562511
Exchange-Corr. energy = -63.643925611558
Nuclear repulsion energy = 484.347820391742
Numeric. integr. density = 71.999938270720
Total iterative time = 103.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000104 0.000000 0.000071
2 C -3.276121 -2.997111 0.392632 0.000525 -0.000977 -0.002273
3 C -2.398902 -0.255389 0.324030 -0.000002 -0.000018 -0.000023
4 O -3.994435 1.396333 0.496048 -0.000016 0.000019 0.000020
5 C 0.334370 0.340383 0.053024 0.000010 -0.000015 -0.000006
6 C 1.078128 2.876567 -0.017118 -0.000007 -0.000005 0.000013
7 C 3.608024 3.507602 -0.269012 0.000023 -0.000005 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000006 -0.000007 -0.000014
9 C 4.706169 -0.914706 -0.385440 -0.000009 -0.000001 0.000001
10 C 2.172027 -1.550318 -0.133245 0.000020 -0.000010 0.000038
11 H -6.505958 -1.419748 0.727080 -0.000015 0.000033 -0.000013
12 H -2.671970 -3.940852 -1.339113 -0.000622 0.001095 0.002448
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 21330.8 date: Sat Dec 9 10:33:35 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57260E-07
Largest S eigenvalue : 5.72030E-06
Time after variat. SCF: 21335.0
Time prior to 1st pass: 21335.1
Total DFT energy = -460.264532743183
One electron energy = -1584.037791220459
Coulomb energy = 703.104816040129
Exchange-Corr. energy = -63.640673397274
Nuclear repulsion energy = 484.309115834420
Numeric. integr. density = 71.999938139950
Total iterative time = 102.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000114 -0.000003 -0.000055
2 C -3.276121 -2.997111 0.392632 -0.000483 0.000961 0.002182
3 C -2.398902 -0.255389 0.324030 -0.000037 0.000021 -0.000047
4 O -3.994435 1.396333 0.496048 0.000024 -0.000015 0.000034
5 C 0.334370 0.340383 0.053024 0.000018 0.000014 -0.000002
6 C 1.078128 2.876567 -0.017118 0.000006 0.000012 0.000012
7 C 3.608024 3.507602 -0.269012 0.000010 -0.000010 -0.000011
8 C 5.426296 1.612566 -0.453541 -0.000012 0.000003 -0.000012
9 C 4.706169 -0.914706 -0.385440 0.000014 0.000002 -0.000008
10 C 2.172027 -1.550318 -0.133245 0.000005 0.000000 0.000027
11 H -6.505958 -1.419748 0.727080 0.000006 -0.000009 0.000015
12 H -2.671970 -3.940852 -1.359113 0.000613 -0.001056 -0.002386
13 H -2.341137 -3.963978 1.967555 0.000000 0.000000 0.000000
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 21526.0 date: Sat Dec 9 10:36:50 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57327E-07
Largest S eigenvalue : 5.71797E-06
Time after variat. SCF: 21530.3
Time prior to 1st pass: 21530.3
Total DFT energy = -460.264539422282
One electron energy = -1584.059456509360
Coulomb energy = 703.114610751588
Exchange-Corr. energy = -63.641194216470
Nuclear repulsion energy = 484.321500551960
Numeric. integr. density = 71.999938516162
Total iterative time = 101.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000346 0.000184 -0.000179
2 C -3.276121 -2.997111 0.392632 -0.000815 0.000431 -0.000747
3 C -2.398902 -0.255389 0.324030 0.000035 0.000025 0.000047
4 O -3.994435 1.396333 0.496048 0.000014 -0.000022 0.000009
5 C 0.334370 0.340383 0.053024 0.000009 0.000003 -0.000014
6 C 1.078128 2.876567 -0.017118 0.000006 0.000015 0.000011
7 C 3.608024 3.507602 -0.269012 0.000010 -0.000005 -0.000010
8 C 5.426296 1.612566 -0.453541 -0.000009 -0.000005 -0.000013
9 C 4.706169 -0.914706 -0.385440 0.000009 0.000004 0.000001
10 C 2.172027 -1.550318 -0.133245 0.000006 -0.000011 0.000038
11 H -6.505958 -1.419748 0.727080 -0.000045 -0.000015 -0.000039
12 H -2.671970 -3.940852 -1.349113 0.000054 -0.000027 0.000036
13 H -2.331137 -3.963978 1.967555 0.001098 -0.000549 0.000859
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 21722.3 date: Sat Dec 9 10:40:06 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57477E-07
Largest S eigenvalue : 5.72095E-06
Time after variat. SCF: 21726.5
Time prior to 1st pass: 21726.5
Total DFT energy = -460.264539111180
One electron energy = -1584.086759301360
Coulomb energy = 703.130252920202
Exchange-Corr. energy = -63.643394862812
Nuclear repulsion energy = 484.335362132790
Numeric. integr. density = 71.999937914271
Total iterative time = 103.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000343 -0.000188 0.000197
2 C -3.276121 -2.997111 0.392632 0.000829 -0.000415 0.000720
3 C -2.398902 -0.255389 0.324030 -0.000074 -0.000021 -0.000120
4 O -3.994435 1.396333 0.496048 -0.000006 0.000026 0.000046
5 C 0.334370 0.340383 0.053024 0.000020 -0.000004 0.000007
6 C 1.078128 2.876567 -0.017118 -0.000007 -0.000008 0.000014
7 C 3.608024 3.507602 -0.269012 0.000024 -0.000010 -0.000013
8 C 5.426296 1.612566 -0.453541 -0.000009 0.000002 -0.000012
9 C 4.706169 -0.914706 -0.385440 -0.000004 -0.000003 -0.000007
10 C 2.172027 -1.550318 -0.133245 0.000018 0.000002 0.000028
11 H -6.505958 -1.419748 0.727080 0.000037 0.000038 0.000041
12 H -2.671970 -3.940852 -1.349113 -0.000040 0.000028 -0.000026
13 H -2.351137 -3.963978 1.967555 -0.001122 0.000550 -0.000872
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 21921.4 date: Sat Dec 9 10:43:26 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57159E-07
Largest S eigenvalue : 5.72158E-06
Time after variat. SCF: 21925.6
Time prior to 1st pass: 21925.6
Total DFT energy = -460.264539412991
One electron energy = -1584.107273196909
Coulomb energy = 703.139435403393
Exchange-Corr. energy = -63.643285791893
Nuclear repulsion energy = 484.346584172418
Numeric. integr. density = 71.999937438642
Total iterative time = 101.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000001 0.000046 -0.000018
2 C -3.276121 -2.997111 0.392632 0.000497 -0.001020 0.000932
3 C -2.398902 -0.255389 0.324030 0.000152 -0.000145 0.000235
4 O -3.994435 1.396333 0.496048 -0.000016 -0.000041 -0.000013
5 C 0.334370 0.340383 0.053024 -0.000000 -0.000010 -0.000031
6 C 1.078128 2.876567 -0.017118 -0.000005 -0.000005 0.000010
7 C 3.608024 3.507602 -0.269012 0.000019 -0.000005 -0.000010
8 C 5.426296 1.612566 -0.453541 -0.000006 -0.000004 -0.000013
9 C 4.706169 -0.914706 -0.385440 -0.000009 -0.000005 -0.000002
10 C 2.172027 -1.550318 -0.133245 0.000011 -0.000001 0.000032
11 H -6.505958 -1.419748 0.727080 -0.000008 0.000008 0.000006
12 H -2.671970 -3.940852 -1.349113 -0.000046 0.000092 -0.000121
13 H -2.341137 -3.953978 1.967555 -0.000568 0.001081 -0.001009
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 22119.8 date: Sat Dec 9 10:46:44 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57643E-07
Largest S eigenvalue : 5.71735E-06
Time after variat. SCF: 22124.0
Time prior to 1st pass: 22124.1
Total DFT energy = -460.264539373646
One electron energy = -1584.038927316160
Coulomb energy = 703.105413738806
Exchange-Corr. energy = -63.641302002567
Nuclear repulsion energy = 484.310276206275
Numeric. integr. density = 71.999938991317
Total iterative time = 100.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000007 -0.000049 0.000034
2 C -3.276121 -2.997111 0.392632 -0.000471 0.001044 -0.000957
3 C -2.398902 -0.255389 0.324030 -0.000190 0.000145 -0.000305
4 O -3.994435 1.396333 0.496048 0.000024 0.000045 0.000067
5 C 0.334370 0.340383 0.053024 0.000029 0.000010 0.000023
6 C 1.078128 2.876567 -0.017118 0.000005 0.000012 0.000016
7 C 3.608024 3.507602 -0.269012 0.000015 -0.000010 -0.000013
8 C 5.426296 1.612566 -0.453541 -0.000011 0.000001 -0.000012
9 C 4.706169 -0.914706 -0.385440 0.000014 0.000006 -0.000005
10 C 2.172027 -1.550318 -0.133245 0.000014 -0.000008 0.000034
11 H -6.505958 -1.419748 0.727080 -0.000001 0.000015 -0.000004
12 H -2.671970 -3.940852 -1.349113 0.000059 -0.000091 0.000130
13 H -2.341137 -3.973978 1.967555 0.000536 -0.001088 0.000995
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 22315.1 date: Sat Dec 9 10:49:59 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57267E-07
Largest S eigenvalue : 5.72058E-06
Time after variat. SCF: 22319.4
Time prior to 1st pass: 22319.4
Total DFT energy = -460.264534365771
One electron energy = -1584.040342258490
Coulomb energy = 703.106324640275
Exchange-Corr. energy = -63.640878219340
Nuclear repulsion energy = 484.310361471785
Numeric. integr. density = 71.999938088017
Total iterative time = 103.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000032 -0.000040 0.000130
2 C -3.276121 -2.997111 0.392632 -0.000755 0.000914 -0.001954
3 C -2.398902 -0.255389 0.324030 -0.000044 0.000015 -0.000034
4 O -3.994435 1.396333 0.496048 0.000021 -0.000011 0.000019
5 C 0.334370 0.340383 0.053024 0.000019 0.000014 -0.000005
6 C 1.078128 2.876567 -0.017118 0.000005 0.000010 0.000012
7 C 3.608024 3.507602 -0.269012 0.000012 -0.000011 -0.000011
8 C 5.426296 1.612566 -0.453541 -0.000012 0.000004 -0.000013
9 C 4.706169 -0.914706 -0.385440 0.000014 0.000001 -0.000002
10 C 2.172027 -1.550318 -0.133245 0.000008 0.000002 0.000039
11 H -6.505958 -1.419748 0.727080 0.000011 -0.000003 -0.000007
12 H -2.671970 -3.940852 -1.349113 -0.000082 0.000137 -0.000240
13 H -2.341137 -3.963978 1.977555 0.000846 -0.000992 0.002071
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 22515.5 date: Sat Dec 9 10:53:20 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57536E-07
Largest S eigenvalue : 5.71833E-06
Time after variat. SCF: 22519.7
Time prior to 1st pass: 22519.8
Total DFT energy = -460.264534207730
One electron energy = -1584.105914371343
Coulomb energy = 703.138553632612
Exchange-Corr. energy = -63.643717702372
Nuclear repulsion energy = 484.346544233373
Numeric. integr. density = 71.999938324122
Total iterative time = 102.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000023 0.000038 -0.000114
2 C -3.276121 -2.997111 0.392632 0.000802 -0.000923 0.001948
3 C -2.398902 -0.255389 0.324030 0.000005 -0.000012 -0.000040
4 O -3.994435 1.396333 0.496048 -0.000012 0.000015 0.000035
5 C 0.334370 0.340383 0.053024 0.000009 -0.000015 -0.000002
6 C 1.078128 2.876567 -0.017118 -0.000006 -0.000003 0.000014
7 C 3.608024 3.507602 -0.269012 0.000022 -0.000004 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000006 -0.000008 -0.000013
9 C 4.706169 -0.914706 -0.385440 -0.000008 0.000000 -0.000005
10 C 2.172027 -1.550318 -0.133245 0.000018 -0.000012 0.000027
11 H -6.505958 -1.419748 0.727080 -0.000020 0.000027 0.000009
12 H -2.671970 -3.940852 -1.349113 0.000097 -0.000137 0.000253
13 H -2.341137 -3.963978 1.957555 -0.000898 0.001017 -0.002106
14 H -0.359056 4.319099 0.128410 0.000000 0.000000 0.000000
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 22712.0 date: Sat Dec 9 10:56:36 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58260E-07
Largest S eigenvalue : 5.72512E-06
Time after variat. SCF: 22716.2
Time prior to 1st pass: 22716.3
Total DFT energy = -460.264533957825
One electron energy = -1584.095778166145
Coulomb energy = 703.133691554530
Exchange-Corr. energy = -63.643704046033
Nuclear repulsion energy = 484.341256699823
Numeric. integr. density = 71.999937948853
Total iterative time = 100.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 0.000003 0.000008
2 C -3.276121 -2.997111 0.392632 0.000008 0.000019 -0.000019
3 C -2.398902 -0.255389 0.324030 -0.000012 -0.000003 -0.000040
4 O -3.994435 1.396333 0.496048 -0.000004 -0.000012 0.000028
5 C 0.334370 0.340383 0.053024 0.000124 -0.000027 -0.000011
6 C 1.078128 2.876567 -0.017118 -0.001966 0.001406 0.000172
7 C 3.608024 3.507602 -0.269012 -0.000151 0.000213 0.000010
8 C 5.426296 1.612566 -0.453541 -0.000051 0.000002 -0.000001
9 C 4.706169 -0.914706 -0.385440 0.000006 -0.000016 -0.000005
10 C 2.172027 -1.550318 -0.133245 -0.000019 -0.000021 0.000042
11 H -6.505958 -1.419748 0.727080 -0.000006 0.000007 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000007 0.000002 0.000006
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000002 -0.000001
14 H -0.349056 4.319099 0.128410 0.002065 -0.001539 -0.000189
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 22907.9 date: Sat Dec 9 10:59:52 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.56548E-07
Largest S eigenvalue : 5.71375E-06
Time after variat. SCF: 22912.1
Time prior to 1st pass: 22912.2
Total DFT energy = -460.264533921988
One electron energy = -1584.050547403585
Coulomb energy = 703.111234793149
Exchange-Corr. energy = -63.640891233991
Nuclear repulsion energy = 484.315669922440
Numeric. integr. density = 71.999938471783
Total iterative time = 100.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000006 0.000008
2 C -3.276121 -2.997111 0.392632 0.000008 0.000003 -0.000020
3 C -2.398902 -0.255389 0.324030 -0.000026 0.000006 -0.000032
4 O -3.994435 1.396333 0.496048 0.000011 0.000015 0.000027
5 C 0.334370 0.340383 0.053024 -0.000094 0.000024 0.000003
6 C 1.078128 2.876567 -0.017118 0.001940 -0.001359 -0.000142
7 C 3.608024 3.507602 -0.269012 0.000183 -0.000227 -0.000033
8 C 5.426296 1.612566 -0.453541 0.000034 -0.000005 -0.000025
9 C 4.706169 -0.914706 -0.385440 -0.000001 0.000016 -0.000002
10 C 2.172027 -1.550318 -0.133245 0.000045 0.000011 0.000024
11 H -6.505958 -1.419748 0.727080 -0.000003 0.000017 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000007 -0.000002 0.000004
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000004 0.000001
14 H -0.369056 4.319099 0.128410 -0.002043 0.001492 0.000170
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 23109.7 date: Sat Dec 9 11:03:14 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.55969E-07
Largest S eigenvalue : 5.72156E-06
Time after variat. SCF: 23113.9
Time prior to 1st pass: 23114.0
Total DFT energy = -460.264533812479
One electron energy = -1584.030871637023
Coulomb energy = 703.102757598587
Exchange-Corr. energy = -63.640999122414
Nuclear repulsion energy = 484.304579348371
Numeric. integr. density = 71.999938000267
Total iterative time = 103.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000000 0.000008
2 C -3.276121 -2.997111 0.392632 0.000008 0.000010 -0.000019
3 C -2.398902 -0.255389 0.324030 0.000014 -0.000024 -0.000040
4 O -3.994435 1.396333 0.496048 -0.000009 0.000040 0.000029
5 C 0.334370 0.340383 0.053024 0.000231 -0.000197 -0.000026
6 C 1.078128 2.876567 -0.017118 0.001364 -0.001994 -0.000126
7 C 3.608024 3.507602 -0.269012 -0.000032 0.000092 -0.000007
8 C 5.426296 1.612566 -0.453541 -0.000036 -0.000025 -0.000010
9 C 4.706169 -0.914706 -0.385440 -0.000010 0.000011 -0.000002
10 C 2.172027 -1.550318 -0.133245 0.000017 -0.000060 0.000032
11 H -6.505958 -1.419748 0.727080 -0.000008 0.000012 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000007 0.000002 0.000006
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000002 -0.000002
14 H -0.359056 4.329099 0.128410 -0.001498 0.002111 0.000145
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 23305.6 date: Sat Dec 9 11:06:30 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58840E-07
Largest S eigenvalue : 5.71738E-06
Time after variat. SCF: 23309.8
Time prior to 1st pass: 23309.9
Total DFT energy = -460.264533423019
One electron energy = -1584.115469812734
Coulomb energy = 703.142176836814
Exchange-Corr. energy = -63.643596671521
Nuclear repulsion energy = 484.352356224422
Numeric. integr. density = 71.999938418811
Total iterative time = 101.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000003 0.000008
2 C -3.276121 -2.997111 0.392632 0.000008 0.000012 -0.000020
3 C -2.398902 -0.255389 0.324030 -0.000052 0.000026 -0.000033
4 O -3.994435 1.396333 0.496048 0.000015 -0.000037 0.000026
5 C 0.334370 0.340383 0.053024 -0.000204 0.000199 0.000018
6 C 1.078128 2.876567 -0.017118 -0.001408 0.002026 0.000156
7 C 3.608024 3.507602 -0.269012 0.000068 -0.000108 -0.000017
8 C 5.426296 1.612566 -0.453541 0.000019 0.000022 -0.000015
9 C 4.706169 -0.914706 -0.385440 0.000016 -0.000011 -0.000005
10 C 2.172027 -1.550318 -0.133245 0.000008 0.000051 0.000033
11 H -6.505958 -1.419748 0.727080 -0.000001 0.000012 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000007 -0.000002 0.000004
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000005 0.000001
14 H -0.359056 4.309099 0.128410 0.001538 -0.002146 -0.000163
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 23500.3 date: Sat Dec 9 11:09:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57377E-07
Largest S eigenvalue : 5.71912E-06
Time after variat. SCF: 23504.4
Time prior to 1st pass: 23504.5
Total DFT energy = -460.264543594160
One electron energy = -1584.070788688864
Coulomb energy = 703.121323752086
Exchange-Corr. energy = -63.642151351313
Nuclear repulsion energy = 484.327072693932
Numeric. integr. density = 71.999938224002
Total iterative time = 102.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000002 0.000008
2 C -3.276121 -2.997111 0.392632 0.000009 0.000010 -0.000017
3 C -2.398902 -0.255389 0.324030 -0.000026 0.000003 -0.000071
4 O -3.994435 1.396333 0.496048 0.000004 0.000004 0.000025
5 C 0.334370 0.340383 0.053024 0.000006 -0.000010 0.000037
6 C 1.078128 2.876567 -0.017118 0.000160 -0.000142 -0.000406
7 C 3.608024 3.507602 -0.269012 0.000050 -0.000027 0.000031
8 C 5.426296 1.612566 -0.453541 0.000005 -0.000008 0.000063
9 C 4.706169 -0.914706 -0.385440 -0.000001 0.000003 -0.000014
10 C 2.172027 -1.550318 -0.133245 0.000026 -0.000004 0.000092
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000012 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000007 0.000000 0.000005
13 H -2.341137 -3.963978 1.967555 -0.000013 -0.000004 -0.000000
14 H -0.359056 4.319099 0.138410 -0.000192 0.000161 0.000286
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 23702.2 date: Sat Dec 9 11:13:06 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57539E-07
Largest S eigenvalue : 5.71995E-06
Time after variat. SCF: 23706.4
Time prior to 1st pass: 23706.5
Total DFT energy = -460.264543473825
One electron energy = -1584.075286334071
Coulomb energy = 703.123480909826
Exchange-Corr. energy = -63.642431930169
Nuclear repulsion energy = 484.329693880589
Numeric. integr. density = 71.999938186488
Total iterative time = 102.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000001 0.000008
2 C -3.276121 -2.997111 0.392632 0.000008 0.000013 -0.000022
3 C -2.398902 -0.255389 0.324030 -0.000012 0.000000 -0.000001
4 O -3.994435 1.396333 0.496048 0.000004 0.000000 0.000029
5 C 0.334370 0.340383 0.053024 0.000022 0.000010 -0.000044
6 C 1.078128 2.876567 -0.017118 -0.000151 0.000138 0.000428
7 C 3.608024 3.507602 -0.269012 -0.000016 0.000012 -0.000055
8 C 5.426296 1.612566 -0.453541 -0.000020 0.000006 -0.000089
9 C 4.706169 -0.914706 -0.385440 0.000006 -0.000003 0.000007
10 C 2.172027 -1.550318 -0.133245 -0.000002 -0.000006 -0.000027
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000011 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000006 -0.000001 0.000005
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000003 0.000000
14 H -0.359056 4.319099 0.118410 0.000179 -0.000160 -0.000297
15 H 4.168908 5.471594 -0.322147 0.000000 0.000000 0.000000
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 23903.7 date: Sat Dec 9 11:16:28 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57114E-07
Largest S eigenvalue : 5.71830E-06
Time after variat. SCF: 23907.9
Time prior to 1st pass: 23908.0
Total DFT energy = -460.264540783156
One electron energy = -1584.056134746900
Coulomb energy = 703.114022169275
Exchange-Corr. energy = -63.641823631756
Nuclear repulsion energy = 484.319395426226
Numeric. integr. density = 71.999938153914
Total iterative time = 102.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000005 -0.000003 0.000008
2 C -3.276121 -2.997111 0.392632 0.000009 0.000014 -0.000020
3 C -2.398902 -0.255389 0.324030 -0.000009 -0.000021 -0.000037
4 O -3.994435 1.396333 0.496048 0.000001 0.000006 0.000028
5 C 0.334370 0.340383 0.053024 -0.000038 -0.000016 0.000009
6 C 1.078128 2.876567 -0.017118 -0.000047 -0.000313 0.000020
7 C 3.608024 3.507602 -0.269012 -0.000792 -0.000729 0.000030
8 C 5.426296 1.612566 -0.453541 0.000100 0.000205 -0.000020
9 C 4.706169 -0.914706 -0.385440 -0.000033 0.000031 0.000008
10 C 2.172027 -1.550318 -0.133245 0.000009 0.000003 0.000032
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000012 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000006 0.000001 0.000007
13 H -2.341137 -3.963978 1.967555 -0.000013 -0.000002 -0.000002
14 H -0.359056 4.319099 0.128410 0.000006 0.000005 -0.000012
15 H 4.178908 5.471594 -0.322147 0.000816 0.000788 -0.000054
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 24100.1 date: Sat Dec 9 11:19:44 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57689E-07
Largest S eigenvalue : 5.72054E-06
Time after variat. SCF: 24104.4
Time prior to 1st pass: 24104.4
Total DFT energy = -460.264540764593
One electron energy = -1584.090012807814
Coulomb energy = 703.130805556691
Exchange-Corr. energy = -63.642761430574
Nuclear repulsion energy = 484.337427917104
Numeric. integr. density = 71.999938248637
Total iterative time = 104.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000002 0.000000 0.000008
2 C -3.276121 -2.997111 0.392632 0.000008 0.000009 -0.000019
3 C -2.398902 -0.255389 0.324030 -0.000029 0.000023 -0.000035
4 O -3.994435 1.396333 0.496048 0.000008 -0.000003 0.000027
5 C 0.334370 0.340383 0.053024 0.000065 0.000015 -0.000017
6 C 1.078128 2.876567 -0.017118 0.000047 0.000321 0.000005
7 C 3.608024 3.507602 -0.269012 0.000819 0.000711 -0.000053
8 C 5.426296 1.612566 -0.453541 -0.000117 -0.000209 -0.000005
9 C 4.706169 -0.914706 -0.385440 0.000038 -0.000030 -0.000014
10 C 2.172027 -1.550318 -0.133245 0.000016 -0.000013 0.000033
11 H -6.505958 -1.419748 0.727080 -0.000005 0.000012 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000008 -0.000001 0.000003
13 H -2.341137 -3.963978 1.967555 -0.000010 -0.000005 0.000001
14 H -0.359056 4.319099 0.128410 -0.000010 -0.000013 -0.000002
15 H 4.158908 5.471594 -0.322147 -0.000815 -0.000792 0.000054
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 24299.3 date: Sat Dec 9 11:23:04 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57623E-07
Largest S eigenvalue : 5.72010E-06
Time after variat. SCF: 24303.6
Time prior to 1st pass: 24303.7
Total DFT energy = -460.264527310271
One electron energy = -1584.023811006556
Coulomb energy = 703.097060832309
Exchange-Corr. energy = -63.640532338542
Nuclear repulsion energy = 484.302755202517
Numeric. integr. density = 71.999938113817
Total iterative time = 103.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000007 -0.000003 0.000008
2 C -3.276121 -2.997111 0.392632 0.000025 0.000016 -0.000021
3 C -2.398902 -0.255389 0.324030 -0.000000 -0.000001 -0.000038
4 O -3.994435 1.396333 0.496048 0.000005 -0.000005 0.000027
5 C 0.334370 0.340383 0.053024 0.000013 -0.000006 -0.000004
6 C 1.078128 2.876567 -0.017118 -0.000031 -0.000058 0.000016
7 C 3.608024 3.507602 -0.269012 -0.000692 -0.003095 0.000055
8 C 5.426296 1.612566 -0.453541 -0.000080 -0.000208 -0.000006
9 C 4.706169 -0.914706 -0.385440 0.000010 -0.000032 -0.000004
10 C 2.172027 -1.550318 -0.133245 0.000017 0.000017 0.000032
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000013 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000003 0.000005 0.000011
13 H -2.341137 -3.963978 1.967555 -0.000017 0.000001 -0.000006
14 H -0.359056 4.319099 0.128410 -0.000006 0.000009 -0.000006
15 H 4.168908 5.481594 -0.322147 0.000770 0.003308 -0.000073
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 24496.8 date: Sat Dec 9 11:26:21 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57187E-07
Largest S eigenvalue : 5.71879E-06
Time after variat. SCF: 24501.1
Time prior to 1st pass: 24501.1
Total DFT energy = -460.264527034396
One electron energy = -1584.122692345272
Coulomb energy = 703.147966719734
Exchange-Corr. energy = -63.644074493777
Nuclear repulsion energy = 484.354273084919
Numeric. integr. density = 71.999938316821
Total iterative time = 104.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000001 -0.000000 0.000008
2 C -3.276121 -2.997111 0.392632 -0.000009 0.000007 -0.000018
3 C -2.398902 -0.255389 0.324030 -0.000039 0.000004 -0.000034
4 O -3.994435 1.396333 0.496048 0.000003 0.000009 0.000027
5 C 0.334370 0.340383 0.053024 0.000014 0.000005 -0.000004
6 C 1.078128 2.876567 -0.017118 0.000030 0.000064 0.000010
7 C 3.608024 3.507602 -0.269012 0.000760 0.003175 -0.000082
8 C 5.426296 1.612566 -0.453541 0.000063 0.000205 -0.000020
9 C 4.706169 -0.914706 -0.385440 -0.000005 0.000033 -0.000002
10 C 2.172027 -1.550318 -0.133245 0.000008 -0.000027 0.000033
11 H -6.505958 -1.419748 0.727080 -0.000005 0.000011 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000011 -0.000004 -0.000001
13 H -2.341137 -3.963978 1.967555 -0.000006 -0.000008 0.000005
14 H -0.359056 4.319099 0.128410 0.000003 -0.000017 -0.000008
15 H 4.168908 5.461594 -0.322147 -0.000807 -0.003404 0.000075
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 24697.9 date: Sat Dec 9 11:29:42 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57513E-07
Largest S eigenvalue : 5.71953E-06
Time after variat. SCF: 24702.1
Time prior to 1st pass: 24702.2
Total DFT energy = -460.264543673655
One electron energy = -1584.074646945144
Coulomb energy = 703.123188127497
Exchange-Corr. energy = -63.642335167267
Nuclear repulsion energy = 484.329250311259
Numeric. integr. density = 71.999938205721
Total iterative time = 101.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000001 0.000007
2 C -3.276121 -2.997111 0.392632 0.000007 0.000012 -0.000021
3 C -2.398902 -0.255389 0.324030 -0.000021 0.000005 -0.000034
4 O -3.994435 1.396333 0.496048 0.000005 0.000001 0.000029
5 C 0.334370 0.340383 0.053024 0.000027 0.000004 0.000072
6 C 1.078128 2.876567 -0.017118 0.000013 0.000037 0.000046
7 C 3.608024 3.507602 -0.269012 0.000053 0.000054 -0.000392
8 C 5.426296 1.612566 -0.453541 -0.000020 -0.000015 0.000020
9 C 4.706169 -0.914706 -0.385440 0.000015 -0.000004 0.000067
10 C 2.172027 -1.550318 -0.133245 0.000009 -0.000006 0.000024
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000012 0.000002
12 H -2.671970 -3.940852 -1.349113 0.000007 -0.000002 0.000004
13 H -2.341137 -3.963978 1.967555 -0.000011 -0.000003 0.000000
14 H -0.359056 4.319099 0.128410 -0.000005 -0.000007 -0.000049
15 H 4.168908 5.471594 -0.312147 -0.000056 -0.000074 0.000265
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 24894.0 date: Sat Dec 9 11:32:58 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57447E-07
Largest S eigenvalue : 5.71939E-06
Time after variat. SCF: 24898.2
Time prior to 1st pass: 24898.3
Total DFT energy = -460.264543663199
One electron energy = -1584.071433989069
Coulomb energy = 703.121612220516
Exchange-Corr. energy = -63.642248727341
Nuclear repulsion energy = 484.327526832695
Numeric. integr. density = 71.999938199992
Total iterative time = 103.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000001 0.000009
2 C -3.276121 -2.997111 0.392632 0.000010 0.000011 -0.000018
3 C -2.398902 -0.255389 0.324030 -0.000018 -0.000000 -0.000038
4 O -3.994435 1.396333 0.496048 0.000004 0.000002 0.000026
5 C 0.334370 0.340383 0.053024 0.000002 -0.000005 -0.000080
6 C 1.078128 2.876567 -0.017118 -0.000015 -0.000031 -0.000020
7 C 3.608024 3.507602 -0.269012 -0.000024 -0.000082 0.000370
8 C 5.426296 1.612566 -0.453541 0.000004 0.000013 -0.000046
9 C 4.706169 -0.914706 -0.385440 -0.000010 0.000004 -0.000074
10 C 2.172027 -1.550318 -0.133245 0.000015 -0.000003 0.000042
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000012 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000006 0.000001 0.000006
13 H -2.341137 -3.963978 1.967555 -0.000014 -0.000005 0.000000
14 H -0.359056 4.319099 0.128410 0.000003 -0.000001 0.000035
15 H 4.168908 5.471594 -0.332147 0.000055 0.000085 -0.000267
16 H 7.400029 2.105417 -0.649602 0.000000 0.000000 0.000000
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 25093.2 date: Sat Dec 9 11:36:17 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.56579E-07
Largest S eigenvalue : 5.71939E-06
Time after variat. SCF: 25097.3
Time prior to 1st pass: 25097.4
Total DFT energy = -460.264527049566
One electron energy = -1584.021665887724
Coulomb energy = 703.095301217982
Exchange-Corr. energy = -63.640484200184
Nuclear repulsion energy = 484.302321820360
Numeric. integr. density = 71.999938234619
Total iterative time = 103.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000008 -0.000001 0.000008
2 C -3.276121 -2.997111 0.392632 0.000027 0.000021 -0.000021
3 C -2.398902 -0.255389 0.324030 -0.000012 0.000015 -0.000038
4 O -3.994435 1.396333 0.496048 0.000021 -0.000023 0.000026
5 C 0.334370 0.340383 0.053024 0.000033 0.000012 -0.000007
6 C 1.078128 2.876567 -0.017118 -0.000042 0.000008 0.000024
7 C 3.608024 3.507602 -0.269012 -0.000175 -0.000075 0.000011
8 C 5.426296 1.612566 -0.453541 -0.003109 -0.000623 0.000255
9 C 4.706169 -0.914706 -0.385440 -0.000060 -0.000023 0.000007
10 C 2.172027 -1.550318 -0.133245 -0.000013 0.000001 0.000042
11 H -6.505958 -1.419748 0.727080 -0.000002 0.000011 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000003 0.000004 0.000010
13 H -2.341137 -3.963978 1.967555 -0.000017 0.000000 -0.000005
14 H -0.359056 4.319099 0.128410 0.000007 -0.000021 -0.000008
15 H 4.168908 5.471594 -0.322147 0.000010 0.000010 -0.000005
16 H 7.410029 2.105417 -0.649602 0.003332 0.000675 -0.000290
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 25292.8 date: Sat Dec 9 11:39:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58241E-07
Largest S eigenvalue : 5.71953E-06
Time after variat. SCF: 25297.1
Time prior to 1st pass: 25297.2
Total DFT energy = -460.264526794202
One electron energy = -1584.124850975082
Coulomb energy = 703.149736371993
Exchange-Corr. energy = -63.644123151684
Nuclear repulsion energy = 484.354710960571
Numeric. integr. density = 71.999938180317
Total iterative time = 103.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000000 -0.000002 0.000008
2 C -3.276121 -2.997111 0.392632 -0.000012 0.000001 -0.000018
3 C -2.398902 -0.255389 0.324030 -0.000027 -0.000013 -0.000034
4 O -3.994435 1.396333 0.496048 -0.000013 0.000027 0.000029
5 C 0.334370 0.340383 0.053024 -0.000005 -0.000013 -0.000001
6 C 1.078128 2.876567 -0.017118 0.000041 0.000001 0.000002
7 C 3.608024 3.507602 -0.269012 0.000210 0.000061 -0.000035
8 C 5.426296 1.612566 -0.453541 0.003186 0.000649 -0.000293
9 C 4.706169 -0.914706 -0.385440 0.000065 0.000023 -0.000014
10 C 2.172027 -1.550318 -0.133245 0.000038 -0.000013 0.000023
11 H -6.505958 -1.419748 0.727080 -0.000006 0.000013 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000011 -0.000003 -0.000000
13 H -2.341137 -3.963978 1.967555 -0.000007 -0.000007 0.000004
14 H -0.359056 4.319099 0.128410 -0.000010 0.000013 -0.000006
15 H 4.168908 5.471594 -0.322147 -0.000016 -0.000013 0.000005
16 H 7.390029 2.105417 -0.649602 -0.003422 -0.000719 0.000329
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 25491.7 date: Sat Dec 9 11:42:56 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57256E-07
Largest S eigenvalue : 5.71903E-06
Time after variat. SCF: 25495.9
Time prior to 1st pass: 25495.9
Total DFT energy = -460.264541064887
One electron energy = -1584.060077092496
Coulomb energy = 703.115597981901
Exchange-Corr. energy = -63.641854284512
Nuclear repulsion energy = 484.321792330220
Numeric. integr. density = 71.999938016418
Total iterative time = 103.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000005 -0.000000 0.000008
2 C -3.276121 -2.997111 0.392632 0.000015 0.000013 -0.000020
3 C -2.398902 -0.255389 0.324030 -0.000018 0.000005 -0.000036
4 O -3.994435 1.396333 0.496048 0.000010 -0.000004 0.000027
5 C 0.334370 0.340383 0.053024 0.000022 -0.000007 -0.000005
6 C 1.078128 2.876567 -0.017118 0.000026 -0.000037 0.000010
7 C 3.608024 3.507602 -0.269012 0.000233 0.000099 -0.000033
8 C 5.426296 1.612566 -0.453541 -0.000644 -0.000774 0.000050
9 C 4.706169 -0.914706 -0.385440 -0.000306 -0.000028 0.000027
10 C 2.172027 -1.550318 -0.133245 -0.000012 -0.000054 0.000035
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000011 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000006 0.000002 0.000007
13 H -2.341137 -3.963978 1.967555 -0.000013 -0.000002 -0.000002
14 H -0.359056 4.319099 0.128410 0.000015 -0.000006 -0.000009
15 H 4.168908 5.471594 -0.322147 -0.000008 0.000009 0.000000
16 H 7.400029 2.115417 -0.649602 0.000701 0.000761 -0.000056
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 25689.2 date: Sat Dec 9 11:46:13 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57554E-07
Largest S eigenvalue : 5.71988E-06
Time after variat. SCF: 25693.4
Time prior to 1st pass: 25693.5
Total DFT energy = -460.264540992790
One electron energy = -1584.086051552403
Coulomb energy = 703.129217491154
Exchange-Corr. energy = -63.642730384498
Nuclear repulsion energy = 484.335023452957
Numeric. integr. density = 71.999938382971
Total iterative time = 103.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000002 -0.000003 0.000008
2 C -3.276121 -2.997111 0.392632 0.000002 0.000009 -0.000019
3 C -2.398902 -0.255389 0.324030 -0.000021 -0.000002 -0.000036
4 O -3.994435 1.396333 0.496048 -0.000002 0.000007 0.000028
5 C 0.334370 0.340383 0.053024 0.000005 0.000006 -0.000003
6 C 1.078128 2.876567 -0.017118 -0.000026 0.000044 0.000016
7 C 3.608024 3.507602 -0.269012 -0.000198 -0.000115 0.000010
8 C 5.426296 1.612566 -0.453541 0.000621 0.000763 -0.000075
9 C 4.706169 -0.914706 -0.385440 0.000313 0.000031 -0.000034
10 C 2.172027 -1.550318 -0.133245 0.000038 0.000044 0.000030
11 H -6.505958 -1.419748 0.727080 -0.000005 0.000013 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000008 -0.000001 0.000003
13 H -2.341137 -3.963978 1.967555 -0.000010 -0.000005 0.000002
14 H -0.359056 4.319099 0.128410 -0.000018 -0.000002 -0.000005
15 H 4.168908 5.471594 -0.322147 0.000002 -0.000013 -0.000001
16 H 7.400029 2.095417 -0.649602 -0.000696 -0.000771 0.000082
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 25886.6 date: Sat Dec 9 11:49:31 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57577E-07
Largest S eigenvalue : 5.71950E-06
Time after variat. SCF: 25890.8
Time prior to 1st pass: 25890.9
Total DFT energy = -460.264543405395
One electron energy = -1584.078128073270
Coulomb energy = 703.125054900533
Exchange-Corr. energy = -63.642462464291
Nuclear repulsion energy = 484.330992231632
Numeric. integr. density = 71.999938200683
Total iterative time = 97.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000002 0.000008
2 C -3.276121 -2.997111 0.392632 0.000004 0.000010 -0.000016
3 C -2.398902 -0.255389 0.324030 -0.000020 -0.000002 -0.000049
4 O -3.994435 1.396333 0.496048 -0.000001 0.000008 0.000030
5 C 0.334370 0.340383 0.053024 0.000008 -0.000003 -0.000012
6 C 1.078128 2.876567 -0.017118 0.000016 0.000007 0.000084
7 C 3.608024 3.507602 -0.269012 0.000051 -0.000007 0.000026
8 C 5.426296 1.612566 -0.453541 0.000256 0.000060 -0.000427
9 C 4.706169 -0.914706 -0.385440 0.000017 0.000014 0.000036
10 C 2.172027 -1.550318 -0.133245 0.000028 -0.000008 0.000104
11 H -6.505958 -1.419748 0.727080 -0.000005 0.000013 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000009 -0.000001 0.000003
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000004 0.000001
14 H -0.359056 4.319099 0.128410 -0.000005 -0.000000 -0.000009
15 H 4.168908 5.471594 -0.322147 -0.000009 -0.000005 -0.000037
16 H 7.400029 2.105417 -0.639602 -0.000310 -0.000077 0.000302
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 26081.5 date: Sat Dec 9 11:52:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57417E-07
Largest S eigenvalue : 5.71943E-06
Time after variat. SCF: 26085.7
Time prior to 1st pass: 26085.7
Total DFT energy = -460.264543650595
One electron energy = -1584.067952240998
Coulomb energy = 703.119742215342
Exchange-Corr. energy = -63.642121604094
Nuclear repulsion energy = 484.325787979155
Numeric. integr. density = 71.999938215912
Total iterative time = 105.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000001 0.000008
2 C -3.276121 -2.997111 0.392632 0.000012 0.000013 -0.000023
3 C -2.398902 -0.255389 0.324030 -0.000018 0.000005 -0.000023
4 O -3.994435 1.396333 0.496048 0.000009 -0.000004 0.000024
5 C 0.334370 0.340383 0.053024 0.000021 0.000002 0.000004
6 C 1.078128 2.876567 -0.017118 -0.000016 -0.000001 -0.000058
7 C 3.608024 3.507602 -0.269012 -0.000015 -0.000008 -0.000049
8 C 5.426296 1.612566 -0.453541 -0.000287 -0.000066 0.000406
9 C 4.706169 -0.914706 -0.385440 -0.000012 -0.000012 -0.000042
10 C 2.172027 -1.550318 -0.133245 -0.000003 -0.000001 -0.000039
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000011 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000005 0.000001 0.000007
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000003 -0.000001
14 H -0.359056 4.319099 0.128410 0.000002 -0.000008 -0.000005
15 H 4.168908 5.471594 -0.322147 0.000003 0.000001 0.000036
16 H 7.400029 2.105417 -0.659602 0.000326 0.000065 -0.000280
17 H 6.115480 -2.386797 -0.528694 0.000000 0.000000 0.000000
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 26277.2 date: Sat Dec 9 11:56:01 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57208E-07
Largest S eigenvalue : 5.71752E-06
Time after variat. SCF: 26281.4
Time prior to 1st pass: 26281.5
Total DFT energy = -460.264534430144
One electron energy = -1584.034736354884
Coulomb energy = 703.102840017053
Exchange-Corr. energy = -63.641018205561
Nuclear repulsion energy = 484.308380113247
Numeric. integr. density = 71.999938268195
Total iterative time = 96.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000007 -0.000003 0.000008
2 C -3.276121 -2.997111 0.392632 0.000010 0.000018 -0.000020
3 C -2.398902 -0.255389 0.324030 -0.000015 0.000026 -0.000036
4 O -3.994435 1.396333 0.496048 0.000004 -0.000010 0.000027
5 C 0.334370 0.340383 0.053024 -0.000030 -0.000005 0.000008
6 C 1.078128 2.876567 -0.017118 0.000002 -0.000012 0.000012
7 C 3.608024 3.507602 -0.269012 -0.000002 -0.000032 -0.000003
8 C 5.426296 1.612566 -0.453541 0.000089 -0.000051 -0.000020
9 C 4.706169 -0.914706 -0.385440 -0.001889 0.001341 0.000150
10 C 2.172027 -1.550318 -0.133245 -0.000178 0.000238 0.000055
11 H -6.505958 -1.419748 0.727080 -0.000003 0.000013 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000007 -0.000001 0.000004
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000004 0.000001
14 H -0.359056 4.319099 0.128410 0.000014 -0.000020 -0.000010
15 H 4.168908 5.471594 -0.322147 -0.000002 -0.000019 -0.000000
16 H 7.400029 2.105417 -0.649602 0.000014 -0.000003 0.000008
17 H 6.125480 -2.386797 -0.528694 0.001995 -0.001470 -0.000189
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 26469.5 date: Sat Dec 9 11:59:14 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57600E-07
Largest S eigenvalue : 5.72134E-06
Time after variat. SCF: 26473.7
Time prior to 1st pass: 26473.8
Total DFT energy = -460.264534180191
One electron energy = -1584.111583004312
Coulomb energy = 703.142081861884
Exchange-Corr. energy = -63.643576778600
Nuclear repulsion energy = 484.348543740838
Numeric. integr. density = 71.999938158187
Total iterative time = 104.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000001 0.000001 0.000008
2 C -3.276121 -2.997111 0.392632 0.000007 0.000005 -0.000020
3 C -2.398902 -0.255389 0.324030 -0.000024 -0.000023 -0.000036
4 O -3.994435 1.396333 0.496048 0.000004 0.000014 0.000028
5 C 0.334370 0.340383 0.053024 0.000057 0.000006 -0.000015
6 C 1.078128 2.876567 -0.017118 -0.000002 0.000018 0.000014
7 C 3.608024 3.507602 -0.269012 0.000037 0.000017 -0.000021
8 C 5.426296 1.612566 -0.453541 -0.000107 0.000048 -0.000006
9 C 4.706169 -0.914706 -0.385440 0.001917 -0.001380 -0.000161
10 C 2.172027 -1.550318 -0.133245 0.000207 -0.000250 0.000010
11 H -6.505958 -1.419748 0.727080 -0.000006 0.000011 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000007 0.000001 0.000006
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000002 -0.000001
14 H -0.359056 4.319099 0.128410 -0.000017 0.000012 -0.000005
15 H 4.168908 5.471594 -0.322147 -0.000004 0.000014 -0.000000
16 H 7.400029 2.105417 -0.649602 -0.000013 -0.000013 0.000018
17 H 6.105480 -2.386797 -0.528694 -0.002031 0.001505 0.000166
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 26667.0 date: Sat Dec 9 12:02:31 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57484E-07
Largest S eigenvalue : 5.71883E-06
Time after variat. SCF: 26671.2
Time prior to 1st pass: 26671.3
Total DFT energy = -460.264533605322
One electron energy = -1584.108283811309
Coulomb energy = 703.140571920538
Exchange-Corr. energy = -63.643622550178
Nuclear repulsion energy = 484.346800835627
Numeric. integr. density = 71.999938118408
Total iterative time = 104.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000001 -0.000002 0.000008
2 C -3.276121 -2.997111 0.392632 0.000003 0.000005 -0.000019
3 C -2.398902 -0.255389 0.324030 -0.000027 -0.000003 -0.000036
4 O -3.994435 1.396333 0.496048 -0.000009 0.000016 0.000029
5 C 0.334370 0.340383 0.053024 -0.000010 -0.000018 -0.000002
6 C 1.078128 2.876567 -0.017118 -0.000009 0.000012 0.000014
7 C 3.608024 3.507602 -0.269012 0.000017 -0.000055 -0.000012
8 C 5.426296 1.612566 -0.453541 0.000223 -0.000197 -0.000036
9 C 4.706169 -0.914706 -0.385440 0.001388 -0.002041 -0.000144
10 C 2.172027 -1.550318 -0.133245 -0.000027 0.000080 0.000037
11 H -6.505958 -1.419748 0.727080 -0.000006 0.000012 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000008 0.000001 0.000005
13 H -2.341137 -3.963978 1.967555 -0.000011 -0.000003 0.000000
14 H -0.359056 4.319099 0.128410 -0.000018 0.000013 -0.000005
15 H 4.168908 5.471594 -0.322147 0.000008 -0.000002 -0.000001
16 H 7.400029 2.105417 -0.649602 -0.000011 0.000002 0.000015
17 H 6.115480 -2.376797 -0.528694 -0.001517 0.002160 0.000141
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 26867.3 date: Sat Dec 9 12:05:52 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57328E-07
Largest S eigenvalue : 5.72008E-06
Time after variat. SCF: 26871.5
Time prior to 1st pass: 26871.6
Total DFT energy = -460.264533558737
One electron energy = -1584.038040653386
Coulomb energy = 703.104354639327
Exchange-Corr. energy = -63.640973563100
Nuclear repulsion energy = 484.310126018422
Numeric. integr. density = 71.999938297591
Total iterative time = 103.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000007 -0.000001 0.000008
2 C -3.276121 -2.997111 0.392632 0.000014 0.000019 -0.000020
3 C -2.398902 -0.255389 0.324030 -0.000012 0.000006 -0.000037
4 O -3.994435 1.396333 0.496048 0.000017 -0.000012 0.000026
5 C 0.334370 0.340383 0.053024 0.000037 0.000018 -0.000006
6 C 1.078128 2.876567 -0.017118 0.000009 -0.000005 0.000012
7 C 3.608024 3.507602 -0.269012 0.000018 0.000039 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000239 0.000193 0.000010
9 C 4.706169 -0.914706 -0.385440 -0.001341 0.002014 0.000134
10 C 2.172027 -1.550318 -0.133245 0.000052 -0.000089 0.000029
11 H -6.505958 -1.419748 0.727080 -0.000003 0.000011 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000006 -0.000000 0.000005
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000003 -0.000000
14 H -0.359056 4.319099 0.128410 0.000015 -0.000021 -0.000009
15 H 4.168908 5.471594 -0.322147 -0.000015 -0.000003 0.000001
16 H 7.400029 2.105417 -0.649602 0.000012 -0.000018 0.000012
17 H 6.115480 -2.396797 -0.528694 0.001458 -0.002137 -0.000163
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 27064.5 date: Sat Dec 9 12:09:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57522E-07
Largest S eigenvalue : 5.71971E-06
Time after variat. SCF: 27068.7
Time prior to 1st pass: 27068.8
Total DFT energy = -460.264543749696
One electron energy = -1584.076882209366
Coulomb energy = 703.124330622158
Exchange-Corr. energy = -63.642415422488
Nuclear repulsion energy = 484.330423260000
Numeric. integr. density = 71.999938198055
Total iterative time = 104.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000002 0.000008
2 C -3.276121 -2.997111 0.392632 0.000008 0.000010 -0.000019
3 C -2.398902 -0.255389 0.324030 -0.000019 -0.000002 -0.000031
4 O -3.994435 1.396333 0.496048 0.000002 0.000005 0.000024
5 C 0.334370 0.340383 0.053024 0.000026 -0.000004 0.000068
6 C 1.078128 2.876567 -0.017118 -0.000002 0.000006 0.000004
7 C 3.608024 3.507602 -0.269012 0.000029 -0.000005 0.000059
8 C 5.426296 1.612566 -0.453541 -0.000015 -0.000009 0.000018
9 C 4.706169 -0.914706 -0.385440 0.000151 -0.000133 -0.000385
10 C 2.172027 -1.550318 -0.133245 0.000046 -0.000029 0.000059
11 H -6.505958 -1.419748 0.727080 -0.000005 0.000012 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000005 -0.000001 0.000005
13 H -2.341137 -3.963978 1.967555 -0.000011 -0.000002 -0.000001
14 H -0.359056 4.319099 0.128410 -0.000007 0.000000 -0.000016
15 H 4.168908 5.471594 -0.322147 -0.000003 0.000002 0.000001
16 H 7.400029 2.105417 -0.649602 -0.000005 -0.000007 -0.000024
17 H 6.115480 -2.386797 -0.518694 -0.000186 0.000148 0.000262
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 27260.5 date: Sat Dec 9 12:12:25 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57485E-07
Largest S eigenvalue : 5.71925E-06
Time after variat. SCF: 27264.7
Time prior to 1st pass: 27264.8
Total DFT energy = -460.264543473468
One electron energy = -1584.069201164733
Coulomb energy = 703.120471493735
Exchange-Corr. energy = -63.642168603953
Nuclear repulsion energy = 484.326354801483
Numeric. integr. density = 71.999938210549
Total iterative time = 104.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000001 0.000008
2 C -3.276121 -2.997111 0.392632 0.000009 0.000013 -0.000020
3 C -2.398902 -0.255389 0.324030 -0.000021 0.000005 -0.000042
4 O -3.994435 1.396333 0.496048 0.000007 -0.000002 0.000030
5 C 0.334370 0.340383 0.053024 0.000003 0.000004 -0.000076
6 C 1.078128 2.876567 -0.017118 0.000002 0.000001 0.000022
7 C 3.608024 3.507602 -0.269012 0.000004 -0.000010 -0.000082
8 C 5.426296 1.612566 -0.453541 -0.000000 0.000007 -0.000044
9 C 4.706169 -0.914706 -0.385440 -0.000157 0.000143 0.000382
10 C 2.172027 -1.550318 -0.133245 -0.000021 0.000020 0.000007
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000011 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000008 0.000000 0.000005
13 H -2.341137 -3.963978 1.967555 -0.000014 -0.000004 0.000000
14 H -0.359056 4.319099 0.128410 0.000004 -0.000009 0.000002
15 H 4.168908 5.471594 -0.322147 -0.000003 -0.000007 -0.000001
16 H 7.400029 2.105417 -0.649602 0.000008 -0.000008 0.000051
17 H 6.115480 -2.386797 -0.538694 0.000180 -0.000167 -0.000291
18 H 1.640701 -3.521297 -0.082836 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 27455.2 date: Sat Dec 9 12:15:39 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57744E-07
Largest S eigenvalue : 5.72091E-06
Time after variat. SCF: 27459.4
Time prior to 1st pass: 27459.5
Total DFT energy = -460.264541004754
One electron energy = -1584.071369120586
Coulomb energy = 703.121742620321
Exchange-Corr. energy = -63.642713563452
Nuclear repulsion energy = 484.327799058964
Numeric. integr. density = 71.999939304897
Total iterative time = 103.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 0.000004 -0.000001 0.000007
2 C -3.276121 -2.997111 0.392632 -0.000008 0.000004 -0.000016
3 C -2.398902 -0.255389 0.324030 -0.000006 0.000003 -0.000041
4 O -3.994435 1.396333 0.496048 0.000003 -0.000001 0.000028
5 C 0.334370 0.340383 0.053024 0.000134 0.000192 -0.000014
6 C 1.078128 2.876567 -0.017118 -0.000039 0.000031 0.000023
7 C 3.608024 3.507602 -0.269012 0.000012 0.000002 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000060 -0.000021 -0.000000
9 C 4.706169 -0.914706 -0.385440 -0.000042 -0.000318 0.000005
10 C 2.172027 -1.550318 -0.133245 -0.000771 -0.000679 0.000073
11 H -6.505958 -1.419748 0.727080 -0.000005 0.000014 0.000001
12 H -2.671970 -3.940852 -1.349113 -0.000004 -0.000001 0.000005
13 H -2.341137 -3.963978 1.967555 -0.000023 -0.000004 0.000001
14 H -0.359056 4.319099 0.128410 -0.000002 0.000013 -0.000006
15 H 4.168908 5.471594 -0.322147 0.000000 0.000005 -0.000002
16 H 7.400029 2.105417 -0.649602 0.000001 -0.000020 0.000013
17 H 6.115480 -2.386797 -0.528694 0.000002 0.000005 -0.000018
18 H 1.650701 -3.521297 -0.082836 0.000803 0.000776 -0.000047
atom: 18 xyz: 1(-) wall time: 27651.4 date: Sat Dec 9 12:18:56 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57061E-07
Largest S eigenvalue : 5.71799E-06
Time after variat. SCF: 27655.6
Time prior to 1st pass: 27655.7
Total DFT energy = -460.264540527830
One electron energy = -1584.074833476453
Coulomb energy = 703.123123508378
Exchange-Corr. energy = -63.641871975461
Nuclear repulsion energy = 484.329041415706
Numeric. integr. density = 71.999937054706
Total iterative time = 104.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000010 -0.000002 0.000009
2 C -3.276121 -2.997111 0.392632 0.000025 0.000019 -0.000023
3 C -2.398902 -0.255389 0.324030 -0.000033 -0.000001 -0.000031
4 O -3.994435 1.396333 0.496048 0.000005 0.000005 0.000027
5 C 0.334370 0.340383 0.053024 -0.000106 -0.000193 0.000006
6 C 1.078128 2.876567 -0.017118 0.000038 -0.000024 0.000002
7 C 3.608024 3.507602 -0.269012 0.000022 -0.000016 -0.000011
8 C 5.426296 1.612566 -0.453541 0.000044 0.000020 -0.000025
9 C 4.706169 -0.914706 -0.385440 0.000047 0.000317 -0.000012
10 C 2.172027 -1.550318 -0.133245 0.000803 0.000673 -0.000008
11 H -6.505958 -1.419748 0.727080 -0.000003 0.000010 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000018 0.000001 0.000005
13 H -2.341137 -3.963978 1.967555 -0.000001 -0.000002 -0.000002
14 H -0.359056 4.319099 0.128410 -0.000000 -0.000022 -0.000008
15 H 4.168908 5.471594 -0.322147 -0.000006 -0.000010 0.000001
16 H 7.400029 2.105417 -0.649602 0.000001 0.000005 0.000013
17 H 6.115480 -2.386797 -0.528694 -0.000016 -0.000012 -0.000009
18 H 1.630701 -3.521297 -0.082836 -0.000830 -0.000768 0.000064
atom: 18 xyz: 2(+) wall time: 27853.4 date: Sat Dec 9 12:22:18 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.58828E-07
Largest S eigenvalue : 5.71997E-06
Time after variat. SCF: 27857.5
Time prior to 1st pass: 27857.6
Total DFT energy = -460.264526635302
One electron energy = -1584.120993471053
Coulomb energy = 703.145654764252
Exchange-Corr. energy = -63.644156965698
Nuclear repulsion energy = 484.354969037197
Numeric. integr. density = 71.999939397514
Total iterative time = 104.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000007 0.000008 0.000008
2 C -3.276121 -2.997111 0.392632 0.000025 0.000009 -0.000021
3 C -2.398902 -0.255389 0.324030 -0.000015 -0.000030 -0.000037
4 O -3.994435 1.396333 0.496048 0.000002 0.000014 0.000027
5 C 0.334370 0.340383 0.053024 -0.000060 -0.000194 0.000003
6 C 1.078128 2.876567 -0.017118 0.000015 -0.000036 0.000011
7 C 3.608024 3.507602 -0.269012 0.000024 0.000014 -0.000012
8 C 5.426296 1.612566 -0.453541 -0.000004 -0.000021 -0.000013
9 C 4.706169 -0.914706 -0.385440 -0.000023 -0.000052 -0.000001
10 C 2.172027 -1.550318 -0.133245 -0.000688 -0.003218 0.000099
11 H -6.505958 -1.419748 0.727080 -0.000010 0.000011 0.000002
12 H -2.671970 -3.940852 -1.349113 0.000000 0.000009 0.000019
13 H -2.341137 -3.963978 1.967555 -0.000022 0.000006 -0.000012
14 H -0.359056 4.319099 0.128410 -0.000018 0.000002 -0.000005
15 H 4.168908 5.471594 -0.322147 0.000004 0.000022 -0.000001
16 H 7.400029 2.105417 -0.649602 0.000015 -0.000004 0.000012
17 H 6.115480 -2.386797 -0.528694 -0.000015 0.000013 -0.000013
18 H 1.640701 -3.511297 -0.082836 0.000778 0.003447 -0.000066
atom: 18 xyz: 2(-) wall time: 28055.4 date: Sat Dec 9 12:25:40 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.55997E-07
Largest S eigenvalue : 5.71894E-06
Time after variat. SCF: 28059.5
Time prior to 1st pass: 28059.6
Total DFT energy = -460.264527100878
One electron energy = -1584.025483157382
Coulomb energy = 703.099353954192
Exchange-Corr. energy = -63.640450551691
Nuclear repulsion energy = 484.302052654003
Numeric. integr. density = 71.999936989745
Total iterative time = 104.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000001 -0.000011 0.000008
2 C -3.276121 -2.997111 0.392632 -0.000008 0.000015 -0.000018
3 C -2.398902 -0.255389 0.324030 -0.000022 0.000032 -0.000036
4 O -3.994435 1.396333 0.496048 0.000006 -0.000010 0.000027
5 C 0.334370 0.340383 0.053024 0.000087 0.000193 -0.000011
6 C 1.078128 2.876567 -0.017118 -0.000016 0.000043 0.000014
7 C 3.608024 3.507602 -0.269012 0.000011 -0.000027 -0.000011
8 C 5.426296 1.612566 -0.453541 -0.000011 0.000020 -0.000012
9 C 4.706169 -0.914706 -0.385440 0.000027 0.000053 -0.000006
10 C 2.172027 -1.550318 -0.133245 0.000681 0.003112 -0.000030
11 H -6.505958 -1.419748 0.727080 0.000001 0.000013 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000014 -0.000009 -0.000009
13 H -2.341137 -3.963978 1.967555 -0.000002 -0.000013 0.000012
14 H -0.359056 4.319099 0.128410 0.000016 -0.000011 -0.000009
15 H 4.168908 5.471594 -0.322147 -0.000009 -0.000026 0.000000
16 H 7.400029 2.105417 -0.649602 -0.000013 -0.000011 0.000015
17 H 6.115480 -2.386797 -0.528694 -0.000001 -0.000021 -0.000014
18 H 1.640701 -3.531297 -0.082836 -0.000760 -0.003343 0.000079
atom: 18 xyz: 3(+) wall time: 28254.3 date: Sat Dec 9 12:28:58 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57426E-07
Largest S eigenvalue : 5.71933E-06
Time after variat. SCF: 28258.4
Time prior to 1st pass: 28258.5
Total DFT energy = -460.264543626333
One electron energy = -1584.073258091637
Coulomb energy = 703.122497867997
Exchange-Corr. energy = -63.642252189516
Nuclear repulsion energy = 484.328468786823
Numeric. integr. density = 71.999938078256
Total iterative time = 102.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000004 -0.000001 0.000004
2 C -3.276121 -2.997111 0.392632 0.000011 0.000013 0.000006
3 C -2.398902 -0.255389 0.324030 -0.000026 0.000001 -0.000076
4 O -3.994435 1.396333 0.496048 0.000007 0.000001 0.000032
5 C 0.334370 0.340383 0.053024 0.000001 -0.000013 0.000018
6 C 1.078128 2.876567 -0.017118 0.000012 0.000001 0.000078
7 C 3.608024 3.507602 -0.269012 0.000015 -0.000009 -0.000022
8 C 5.426296 1.612566 -0.453541 0.000006 0.000009 0.000061
9 C 4.706169 -0.914706 -0.385440 0.000018 0.000034 0.000039
10 C 2.172027 -1.550318 -0.133245 0.000051 0.000067 -0.000343
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000012 0.000001
12 H -2.671970 -3.940852 -1.349113 0.000007 -0.000002 -0.000001
13 H -2.341137 -3.963978 1.967555 -0.000012 -0.000002 -0.000006
14 H -0.359056 4.319099 0.128410 0.000001 -0.000008 -0.000002
15 H 4.168908 5.471594 -0.322147 -0.000005 -0.000005 -0.000011
16 H 7.400029 2.105417 -0.649602 0.000001 -0.000007 0.000012
17 H 6.115480 -2.386797 -0.528694 -0.000012 -0.000007 -0.000054
18 H 1.640701 -3.521297 -0.072836 -0.000067 -0.000082 0.000264
atom: 18 xyz: 3(-) wall time: 28449.0 date: Sat Dec 9 12:32:13 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57503E-07
Largest S eigenvalue : 5.71962E-06
Time after variat. SCF: 28453.2
Time prior to 1st pass: 28453.3
Total DFT energy = -460.264543819046
One electron energy = -1584.072819696584
Coulomb energy = 703.122309609521
Exchange-Corr. energy = -63.642331554288
Nuclear repulsion energy = 484.328297822304
Numeric. integr. density = 71.999938319296
Total iterative time = 104.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.907908 -3.151694 0.654547 -0.000003 -0.000001 0.000012
2 C -3.276121 -2.997111 0.392632 0.000004 0.000010 -0.000044
3 C -2.398902 -0.255389 0.324030 -0.000014 0.000003 0.000003
4 O -3.994435 1.396333 0.496048 0.000003 0.000001 0.000022
5 C 0.334370 0.340383 0.053024 0.000027 0.000014 -0.000026
6 C 1.078128 2.876567 -0.017118 -0.000012 0.000006 -0.000053
7 C 3.608024 3.507602 -0.269012 0.000018 -0.000005 -0.000001
8 C 5.426296 1.612566 -0.453541 -0.000019 -0.000006 -0.000087
9 C 4.706169 -0.914706 -0.385440 -0.000012 -0.000033 -0.000046
10 C 2.172027 -1.550318 -0.133245 -0.000023 -0.000062 0.000407
11 H -6.505958 -1.419748 0.727080 -0.000004 0.000012 0.000002
12 H -2.671970 -3.940852 -1.349113 0.000006 0.000001 0.000011
13 H -2.341137 -3.963978 1.967555 -0.000014 -0.000006 0.000006
14 H -0.359056 4.319099 0.128410 -0.000003 -0.000001 -0.000012
15 H 4.168908 5.471594 -0.322147 -0.000001 0.000001 0.000011
16 H 7.400029 2.105417 -0.649602 0.000002 -0.000009 0.000015
17 H 6.115480 -2.386797 -0.528694 -0.000004 -0.000002 0.000027
18 H 1.640701 -3.521297 -0.092836 0.000048 0.000076 -0.000247
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.4130 -0.1075 -0.0385 -0.2347 -0.0323 0.0166 -0.0398 -0.0061
2 -0.1075 0.5296 0.0144 0.0235 -0.0915 -0.0024 -0.0312 -0.0151
3 -0.0385 0.0144 0.0433 0.0174 0.0030 -0.0637 0.0039 0.0005
4 -0.2347 0.0235 0.0174 0.5160 -0.0622 -0.0004 -0.0974 -0.0491
5 -0.0323 -0.0915 0.0030 -0.0622 0.4796 0.0058 -0.0252 -0.1295
6 0.0166 -0.0024 -0.0637 -0.0004 0.0058 0.5364 0.0005 0.0046
7 -0.0398 -0.0312 0.0039 -0.0974 -0.0252 0.0005 0.6968 -0.1854
8 -0.0061 -0.0151 0.0005 -0.0491 -0.1295 0.0046 -0.1854 0.7026
9 0.0038 0.0030 0.0008 -0.0010 0.0011 -0.0901 -0.0511 0.0233
10 0.0076 -0.0184 -0.0007 -0.0032 0.0196 0.0032 -0.3657 0.2855
11 0.0061 -0.0034 -0.0007 0.0322 -0.0610 -0.0039 0.2729 -0.4076
12 -0.0001 0.0018 0.0021 0.0039 -0.0021 0.0266 0.0360 -0.0346
13 0.0010 -0.0009 0.0001 -0.0043 -0.0098 0.0018 -0.1674 -0.0387
14 -0.0055 -0.0050 0.0005 -0.0243 0.0024 0.0023 -0.0329 -0.1272
15 -0.0000 0.0001 0.0017 0.0021 0.0015 0.0141 0.0090 0.0034
16 -0.0013 -0.0023 0.0001 -0.0092 0.0030 0.0011 -0.0230 -0.0339
17 0.0015 -0.0001 -0.0002 -0.0049 0.0001 0.0005 -0.0295 0.0017
18 0.0002 0.0003 0.0004 0.0013 -0.0002 0.0014 0.0028 0.0033
19 -0.0007 0.0001 0.0000 0.0006 -0.0015 -0.0001 0.0079 -0.0035
20 -0.0005 0.0004 0.0001 0.0012 0.0018 -0.0001 -0.0016 -0.0072
21 0.0000 0.0001 -0.0002 -0.0001 0.0003 -0.0007 -0.0001 0.0009
22 -0.0003 0.0004 0.0000 0.0029 0.0009 -0.0002 0.0016 0.0027
23 -0.0008 0.0003 0.0001 0.0000 -0.0002 -0.0000 0.0001 -0.0027
24 0.0000 -0.0001 0.0000 -0.0006 -0.0002 0.0003 -0.0005 -0.0004
25 0.0006 -0.0006 -0.0001 -0.0004 0.0004 -0.0001 0.0039 0.0061
26 -0.0002 0.0005 0.0000 0.0002 -0.0002 -0.0000 0.0055 -0.0028
27 -0.0001 0.0001 0.0002 0.0005 -0.0001 -0.0020 0.0010 -0.0009
28 0.0006 0.0005 -0.0000 -0.0037 -0.0047 0.0002 -0.0292 0.0230
29 0.0001 -0.0016 -0.0000 0.0013 0.0007 -0.0002 0.0120 0.0137
30 -0.0001 -0.0000 0.0001 0.0004 0.0006 -0.0016 0.0034 -0.0023
31 -0.0841 0.0979 0.0089 -0.0301 0.0412 0.0030 -0.0091 0.0050
32 0.1441 -0.4244 -0.0175 0.0101 0.0030 -0.0009 -0.0163 0.0087
33 0.0092 -0.0132 -0.0030 0.0037 -0.0041 -0.0035 0.0016 -0.0009
34 -0.0284 0.0187 0.0272 -0.0573 0.0226 0.0458 0.0041 0.0022
35 0.0007 0.0047 0.0024 0.0280 -0.1005 -0.1006 0.0114 -0.0141
36 0.0109 0.0001 0.0063 0.0504 -0.0969 -0.2228 0.0018 -0.0019
37 -0.0344 0.0186 -0.0188 -0.0822 0.0423 -0.0733 0.0054 0.0023
38 0.0003 0.0047 -0.0026 0.0484 -0.1032 0.0945 0.0171 -0.0145
39 -0.0028 -0.0039 0.0122 -0.0779 0.0919 -0.1951 -0.0024 0.0013
40 -0.0000 0.0004 0.0000 0.0000 0.0008 0.0000 0.0007 -0.0004
41 0.0000 0.0001 -0.0000 -0.0000 -0.0001 0.0000 0.0033 -0.0025
42 -0.0000 -0.0000 0.0000 0.0001 -0.0002 0.0003 -0.0007 0.0001
43 -0.0002 -0.0002 0.0000 0.0001 0.0003 -0.0000 0.0010 -0.0022
44 -0.0003 -0.0001 0.0000 0.0017 0.0005 -0.0002 0.0020 -0.0002
45 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0002 -0.0001 0.0003
46 -0.0004 0.0001 0.0000 0.0019 0.0010 -0.0002 0.0007 0.0014
47 -0.0002 0.0001 0.0000 0.0006 0.0002 -0.0000 0.0002 0.0004
48 0.0000 -0.0001 -0.0000 -0.0004 -0.0002 0.0004 -0.0001 -0.0003
49 -0.0003 -0.0002 0.0000 0.0001 0.0006 -0.0000 0.0005 0.0024
50 0.0003 -0.0000 -0.0000 -0.0006 -0.0007 0.0000 -0.0008 -0.0004
51 0.0001 -0.0000 -0.0000 -0.0001 -0.0001 0.0000 0.0001 -0.0003
52 0.0007 0.0001 -0.0001 -0.0016 -0.0007 0.0004 0.0014 0.0002
53 -0.0003 0.0009 0.0000 0.0017 -0.0003 -0.0002 0.0003 -0.0031
54 -0.0001 0.0000 -0.0004 0.0003 0.0001 0.0025 -0.0006 -0.0001
9 10 11 12 13 14 15 16
1 0.0038 0.0076 0.0061 -0.0001 0.0010 -0.0055 -0.0000 -0.0013
2 0.0030 -0.0184 -0.0034 0.0018 -0.0009 -0.0050 0.0001 -0.0023
3 0.0008 -0.0007 -0.0007 0.0021 0.0001 0.0005 0.0017 0.0001
4 -0.0010 -0.0032 0.0322 0.0039 -0.0043 -0.0243 0.0021 -0.0092
5 0.0011 0.0196 -0.0610 -0.0021 -0.0098 0.0024 0.0015 0.0030
6 -0.0901 0.0032 -0.0039 0.0266 0.0018 0.0023 0.0141 0.0011
7 -0.0511 -0.3657 0.2729 0.0360 -0.1674 -0.0329 0.0090 -0.0230
8 0.0233 0.2855 -0.4076 -0.0346 -0.0387 -0.1272 0.0034 -0.0339
9 0.2265 0.0318 -0.0298 -0.0734 0.0090 0.0031 -0.0763 0.0025
10 0.0318 0.4251 -0.3282 -0.0429 -0.0612 0.0376 0.0086 0.0009
11 -0.0298 -0.3282 0.4667 0.0369 0.0259 0.0147 -0.0031 -0.0035
12 -0.0734 -0.0429 0.0369 0.0347 0.0080 -0.0038 0.0158 -0.0001
13 0.0090 -0.0612 0.0259 0.0080 0.6155 -0.0247 -0.0478 -0.1336
14 0.0031 0.0376 0.0147 -0.0038 -0.0247 0.6766 0.0037 -0.0117
15 -0.0763 0.0086 -0.0031 0.0158 -0.0478 0.0037 0.1483 0.0067
16 0.0025 0.0009 -0.0035 -0.0001 -0.1336 -0.0117 0.0067 0.7187
17 0.0030 0.0043 -0.0057 -0.0005 -0.0634 -0.2924 0.0060 -0.0353
18 0.0019 0.0000 0.0002 0.0001 0.0067 0.0004 -0.0674 -0.0582
19 -0.0001 -0.0004 0.0025 -0.0000 -0.0047 -0.0786 0.0011 -0.3244
20 0.0001 0.0038 -0.0008 -0.0004 -0.0338 0.0034 0.0034 -0.0845
21 0.0073 0.0006 -0.0009 -0.0006 0.0018 0.0094 0.0078 0.0253
22 -0.0002 0.0012 -0.0033 -0.0001 -0.0023 0.0130 -0.0005 -0.0537
23 0.0000 0.0032 -0.0008 -0.0003 0.0136 -0.0517 -0.0014 0.0574
24 -0.0010 -0.0004 0.0006 0.0000 -0.0007 -0.0014 -0.0070 0.0076
25 0.0004 -0.0046 0.0005 0.0003 -0.0497 0.0502 0.0060 -0.0344
26 -0.0006 -0.0005 0.0014 0.0000 0.0067 0.0498 -0.0006 -0.0313
27 0.0081 0.0001 0.0001 -0.0016 0.0069 -0.0063 0.0083 0.0019
28 0.0028 -0.0053 -0.0000 0.0009 -0.2057 0.0603 0.0142 0.0543
29 -0.0012 -0.0086 0.0001 0.0009 0.1137 -0.2290 -0.0116 0.0042
30 -0.0017 0.0009 -0.0002 0.0033 0.0143 -0.0057 -0.0654 -0.0049
31 0.0014 0.0054 0.0028 -0.0011 0.0016 0.0014 -0.0001 0.0005
32 0.0017 0.0092 -0.0039 -0.0009 0.0039 -0.0015 -0.0004 -0.0012
33 0.0039 -0.0014 -0.0000 -0.0059 -0.0001 -0.0002 0.0004 0.0000
34 -0.0091 0.0010 -0.0021 0.0015 -0.0005 0.0000 0.0011 0.0005
35 -0.0300 -0.0012 -0.0044 0.0043 -0.0009 -0.0010 0.0029 -0.0005
36 0.0012 -0.0020 0.0017 -0.0007 -0.0004 -0.0015 -0.0002 -0.0007
37 0.0084 0.0010 -0.0024 -0.0018 -0.0006 0.0003 -0.0010 0.0006
38 0.0270 -0.0020 -0.0043 -0.0040 -0.0015 -0.0010 -0.0027 -0.0005
39 0.0003 0.0017 -0.0013 -0.0008 0.0005 0.0015 -0.0001 0.0005
40 -0.0004 -0.0007 -0.0014 0.0000 0.0109 -0.0025 -0.0007 -0.1953
41 -0.0003 -0.0012 0.0039 0.0001 0.0218 -0.0198 -0.0022 0.1386
42 -0.0035 0.0000 0.0002 -0.0002 -0.0008 -0.0010 0.0040 0.0156
43 -0.0001 -0.0003 0.0004 0.0000 -0.0052 -0.0016 0.0013 -0.0047
44 -0.0002 0.0001 -0.0007 -0.0000 -0.0001 -0.0006 -0.0000 -0.0031
45 0.0002 0.0001 -0.0001 0.0001 0.0013 0.0005 0.0076 0.0014
46 -0.0002 0.0017 -0.0025 -0.0002 0.0019 0.0012 -0.0003 -0.0041
47 -0.0000 0.0006 -0.0005 -0.0001 0.0009 -0.0006 -0.0001 0.0026
48 -0.0013 -0.0005 0.0006 0.0003 -0.0006 -0.0003 -0.0008 0.0016
49 0.0000 -0.0000 -0.0012 -0.0000 -0.0043 -0.0005 0.0012 0.0002
50 0.0001 -0.0013 0.0014 0.0001 -0.0024 -0.0018 0.0002 -0.0009
51 0.0006 -0.0003 0.0003 -0.0003 0.0011 -0.0004 0.0072 -0.0002
52 -0.0005 -0.0001 -0.0003 0.0001 0.0120 0.0192 -0.0010 -0.0039
53 -0.0000 -0.0002 0.0012 0.0000 -0.0073 -0.0193 0.0007 0.0015
54 -0.0039 0.0002 -0.0000 0.0005 -0.0013 -0.0014 0.0022 0.0012
17 18 19 20 21 22 23 24
1 0.0015 0.0002 -0.0007 -0.0005 0.0000 -0.0003 -0.0008 0.0000
2 -0.0001 0.0003 0.0001 0.0004 0.0001 0.0004 0.0003 -0.0001
3 -0.0002 0.0004 0.0000 0.0001 -0.0002 0.0000 0.0001 0.0000
4 -0.0049 0.0013 0.0006 0.0012 -0.0001 0.0029 0.0000 -0.0006
5 0.0001 -0.0002 -0.0015 0.0018 0.0003 0.0009 -0.0002 -0.0002
6 0.0005 0.0014 -0.0001 -0.0001 -0.0007 -0.0002 -0.0000 0.0003
7 -0.0295 0.0028 0.0079 -0.0016 -0.0001 0.0016 0.0001 -0.0005
8 0.0017 0.0033 -0.0035 -0.0072 0.0009 0.0027 -0.0027 -0.0004
9 0.0030 0.0019 -0.0001 0.0001 0.0073 -0.0002 0.0000 -0.0010
10 0.0043 0.0000 -0.0004 0.0038 0.0006 0.0012 0.0032 -0.0004
11 -0.0057 0.0002 0.0025 -0.0008 -0.0009 -0.0033 -0.0008 0.0006
12 -0.0005 0.0001 -0.0000 -0.0004 -0.0006 -0.0001 -0.0003 0.0000
13 -0.0634 0.0067 -0.0047 -0.0338 0.0018 -0.0023 0.0136 -0.0007
14 -0.2924 0.0004 -0.0786 0.0034 0.0094 0.0130 -0.0517 -0.0014
15 0.0060 -0.0674 0.0011 0.0034 0.0078 -0.0005 -0.0014 -0.0070
16 -0.0353 -0.0582 -0.3244 -0.0845 0.0253 -0.0537 0.0574 0.0076
17 0.6854 0.0039 -0.0172 -0.1494 0.0010 0.0059 0.0562 0.0004
18 0.0039 0.1483 0.0260 0.0083 -0.0669 0.0060 -0.0057 0.0060
19 -0.0172 0.0260 0.6600 0.0259 -0.0534 -0.2260 0.0591 0.0167
20 -0.1494 0.0083 0.0259 0.7345 -0.0015 0.1284 -0.2338 -0.0136
21 0.0010 -0.0669 -0.0534 -0.0015 0.1411 0.0164 -0.0062 -0.0653
22 0.0059 0.0060 -0.2260 0.1284 0.0164 0.7294 0.0197 -0.0595
23 0.0562 -0.0057 0.0591 -0.2338 -0.0062 0.0197 0.6686 -0.0009
24 0.0004 0.0060 0.0167 -0.0136 -0.0653 -0.0595 -0.0009 0.1452
25 -0.0337 0.0028 0.0581 0.0074 -0.0051 -0.1459 -0.0187 0.0082
26 -0.0313 0.0031 0.0506 -0.0502 -0.0051 -0.0838 -0.3142 0.0080
27 0.0023 -0.0060 -0.0052 -0.0002 0.0078 0.0086 0.0003 -0.0645
28 0.0512 -0.0046 -0.0524 0.0151 0.0047 0.0001 -0.0901 0.0006
29 -0.0564 -0.0005 0.0141 -0.0038 -0.0014 -0.0368 0.0014 0.0037
30 -0.0060 0.0078 0.0042 -0.0016 -0.0061 0.0009 0.0102 0.0067
31 0.0008 -0.0001 -0.0001 0.0002 0.0000 0.0002 0.0003 -0.0000
32 -0.0005 0.0001 -0.0012 0.0002 0.0001 0.0007 0.0004 -0.0001
33 -0.0001 -0.0001 0.0000 -0.0002 0.0000 -0.0001 -0.0001 -0.0000
34 0.0010 0.0000 -0.0006 0.0002 -0.0000 0.0001 -0.0004 0.0000
35 -0.0009 0.0004 0.0002 0.0002 -0.0002 0.0002 -0.0002 -0.0000
36 -0.0009 0.0000 0.0007 0.0003 -0.0000 0.0003 -0.0005 -0.0001
37 0.0011 -0.0001 -0.0007 0.0002 0.0002 -0.0000 -0.0004 -0.0000
38 -0.0009 -0.0003 0.0002 0.0002 0.0002 0.0002 -0.0003 -0.0000
39 0.0007 -0.0001 -0.0005 -0.0003 0.0001 -0.0003 0.0006 -0.0000
40 0.1382 0.0157 -0.0167 0.0220 0.0022 -0.0042 0.0004 0.0012
41 -0.2010 -0.0141 -0.0050 0.0100 0.0005 -0.0027 -0.0024 0.0003
42 -0.0140 -0.0417 0.0033 -0.0020 0.0043 0.0012 -0.0007 0.0076
43 -0.0317 0.0008 -0.0806 -0.0720 0.0042 0.0109 0.0207 -0.0007
44 -0.0061 0.0003 -0.0726 -0.3135 0.0068 -0.0071 -0.0206 0.0007
45 0.0034 0.0033 0.0039 0.0068 -0.0381 -0.0012 -0.0014 0.0033
46 0.0004 0.0011 -0.0193 -0.0068 0.0023 -0.3148 -0.0636 0.0274
47 -0.0040 -0.0003 0.0216 0.0107 -0.0021 -0.0632 -0.0768 0.0062
48 0.0004 0.0071 0.0033 0.0000 0.0037 0.0272 0.0063 -0.0416
49 -0.0015 -0.0001 -0.0019 -0.0025 0.0009 0.0098 -0.0050 -0.0007
50 0.0009 0.0001 -0.0001 -0.0047 -0.0000 0.0231 -0.0195 -0.0023
51 0.0002 -0.0009 0.0012 0.0003 0.0070 -0.0008 -0.0008 0.0031
52 0.0028 0.0011 -0.0005 0.0009 -0.0000 -0.0052 -0.0021 0.0013
53 -0.0039 -0.0002 0.0007 0.0021 -0.0001 0.0004 -0.0020 -0.0001
54 -0.0003 0.0065 -0.0001 -0.0002 -0.0010 0.0012 0.0007 0.0074
25 26 27 28 29 30 31 32
1 0.0006 -0.0002 -0.0001 0.0006 0.0001 -0.0001 -0.0841 0.1441
2 -0.0006 0.0005 0.0001 0.0005 -0.0016 -0.0000 0.0979 -0.4244
3 -0.0001 0.0000 0.0002 -0.0000 -0.0000 0.0001 0.0089 -0.0175
4 -0.0004 0.0002 0.0005 -0.0037 0.0013 0.0004 -0.0301 0.0101
5 0.0004 -0.0002 -0.0001 -0.0047 0.0007 0.0006 0.0412 0.0030
6 -0.0001 -0.0000 -0.0020 0.0002 -0.0002 -0.0016 0.0030 -0.0009
7 0.0039 0.0055 0.0010 -0.0292 0.0120 0.0034 -0.0091 -0.0163
8 0.0061 -0.0028 -0.0009 0.0230 0.0137 -0.0023 0.0050 0.0087
9 0.0004 -0.0006 0.0081 0.0028 -0.0012 -0.0017 0.0014 0.0017
10 -0.0046 -0.0005 0.0001 -0.0053 -0.0086 0.0009 0.0054 0.0092
11 0.0005 0.0014 0.0001 -0.0000 0.0001 -0.0002 0.0028 -0.0039
12 0.0003 0.0000 -0.0016 0.0009 0.0009 0.0033 -0.0011 -0.0009
13 -0.0497 0.0067 0.0069 -0.2057 0.1137 0.0143 0.0016 0.0039
14 0.0502 0.0498 -0.0063 0.0603 -0.2290 -0.0057 0.0014 -0.0015
15 0.0060 -0.0006 0.0083 0.0142 -0.0116 -0.0654 -0.0001 -0.0004
16 -0.0344 -0.0313 0.0019 0.0543 0.0042 -0.0049 0.0005 -0.0012
17 -0.0337 -0.0313 0.0023 0.0512 -0.0564 -0.0060 0.0008 -0.0005
18 0.0028 0.0031 -0.0060 -0.0046 -0.0005 0.0078 -0.0001 0.0001
19 0.0581 0.0506 -0.0052 -0.0524 0.0141 0.0042 -0.0001 -0.0012
20 0.0074 -0.0502 -0.0002 0.0151 -0.0038 -0.0016 0.0002 0.0002
21 -0.0051 -0.0051 0.0078 0.0047 -0.0014 -0.0061 0.0000 0.0001
22 -0.1459 -0.0838 0.0086 0.0001 -0.0368 0.0009 0.0002 0.0007
23 -0.0187 -0.3142 0.0003 -0.0901 0.0014 0.0102 0.0003 0.0004
24 0.0082 0.0080 -0.0645 0.0006 0.0037 0.0067 -0.0000 -0.0001
25 0.6917 -0.0437 -0.0567 -0.3169 -0.0804 0.0252 0.0009 0.0008
26 -0.0437 0.6999 0.0046 -0.0111 -0.1440 0.0008 -0.0001 -0.0007
27 -0.0567 0.0046 0.1397 0.0253 0.0079 -0.0665 -0.0001 -0.0001
28 -0.3169 -0.0111 0.0253 0.6667 0.0259 -0.0534 -0.0000 -0.0014
29 -0.0804 -0.1440 0.0079 0.0259 0.7279 -0.0015 0.0000 0.0012
30 0.0252 0.0008 -0.0665 -0.0534 -0.0015 0.1447 0.0000 0.0001
31 0.0009 -0.0001 -0.0001 -0.0000 0.0000 0.0000 0.1223 -0.1471
32 0.0008 -0.0007 -0.0001 -0.0014 0.0012 0.0001 -0.1471 0.4213
33 -0.0002 0.0001 0.0000 0.0001 0.0000 0.0001 -0.0126 0.0180
34 0.0003 0.0003 -0.0005 -0.0005 -0.0008 -0.0003 -0.0035 -0.0024
35 -0.0012 -0.0006 0.0001 -0.0001 0.0004 0.0001 -0.0003 -0.0004
36 -0.0011 -0.0001 0.0005 0.0007 -0.0005 0.0006 -0.0011 0.0021
37 0.0007 0.0003 0.0004 -0.0006 -0.0007 0.0005 -0.0041 -0.0026
38 -0.0012 -0.0005 0.0002 -0.0001 0.0003 -0.0001 -0.0003 -0.0004
39 0.0011 0.0001 0.0001 -0.0005 0.0007 0.0006 0.0016 -0.0015
40 0.0003 -0.0016 -0.0001 -0.0032 -0.0016 0.0009 -0.0001 -0.0005
41 -0.0013 0.0011 0.0001 0.0005 -0.0056 -0.0001 -0.0004 -0.0000
42 -0.0003 0.0003 -0.0011 0.0014 0.0001 0.0060 0.0000 0.0000
43 -0.0036 0.0030 0.0011 -0.0004 0.0008 -0.0000 0.0000 0.0000
44 0.0007 -0.0032 -0.0001 0.0004 0.0022 -0.0000 0.0000 0.0001
45 0.0012 -0.0004 0.0071 -0.0003 -0.0001 -0.0009 0.0000 -0.0000
46 -0.0062 -0.0023 0.0010 -0.0025 0.0007 0.0010 0.0002 -0.0001
47 -0.0310 -0.0029 0.0031 -0.0025 -0.0049 0.0002 0.0001 -0.0001
48 0.0014 0.0013 0.0039 0.0015 -0.0003 0.0072 -0.0001 0.0001
49 -0.1903 0.1361 0.0156 -0.0192 0.0244 0.0023 0.0002 0.0001
50 0.1365 -0.2027 -0.0139 -0.0039 0.0085 0.0004 -0.0001 0.0001
51 0.0154 -0.0138 -0.0383 0.0033 -0.0024 0.0026 -0.0000 0.0000
52 -0.0044 -0.0318 0.0008 -0.0787 -0.0676 0.0041 -0.0001 0.0002
53 -0.0025 -0.0053 0.0002 -0.0685 -0.3165 0.0065 -0.0006 -0.0001
54 0.0015 0.0034 0.0043 0.0037 0.0064 -0.0375 0.0000 -0.0000
33 34 35 36 37 38 39 40
1 0.0092 -0.0284 0.0007 0.0109 -0.0344 0.0003 -0.0028 -0.0000
2 -0.0132 0.0187 0.0047 0.0001 0.0186 0.0047 -0.0039 0.0004
3 -0.0030 0.0272 0.0024 0.0063 -0.0188 -0.0026 0.0122 0.0000
4 0.0037 -0.0573 0.0280 0.0504 -0.0822 0.0484 -0.0779 0.0000
5 -0.0041 0.0226 -0.1005 -0.0969 0.0423 -0.1032 0.0919 0.0008
6 -0.0035 0.0458 -0.1006 -0.2228 -0.0733 0.0945 -0.1951 0.0000
7 0.0016 0.0041 0.0114 0.0018 0.0054 0.0171 -0.0024 0.0007
8 -0.0009 0.0022 -0.0141 -0.0019 0.0023 -0.0145 0.0013 -0.0004
9 0.0039 -0.0091 -0.0300 0.0012 0.0084 0.0270 0.0003 -0.0004
10 -0.0014 0.0010 -0.0012 -0.0020 0.0010 -0.0020 0.0017 -0.0007
11 -0.0000 -0.0021 -0.0044 0.0017 -0.0024 -0.0043 -0.0013 -0.0014
12 -0.0059 0.0015 0.0043 -0.0007 -0.0018 -0.0040 -0.0008 0.0000
13 -0.0001 -0.0005 -0.0009 -0.0004 -0.0006 -0.0015 0.0005 0.0109
14 -0.0002 0.0000 -0.0010 -0.0015 0.0003 -0.0010 0.0015 -0.0025
15 0.0004 0.0011 0.0029 -0.0002 -0.0010 -0.0027 -0.0001 -0.0007
16 0.0000 0.0005 -0.0005 -0.0007 0.0006 -0.0005 0.0005 -0.1953
17 -0.0001 0.0010 -0.0009 -0.0009 0.0011 -0.0009 0.0007 0.1382
18 -0.0001 0.0000 0.0004 0.0000 -0.0001 -0.0003 -0.0001 0.0157
19 0.0000 -0.0006 0.0002 0.0007 -0.0007 0.0002 -0.0005 -0.0167
20 -0.0002 0.0002 0.0002 0.0003 0.0002 0.0002 -0.0003 0.0220
21 0.0000 -0.0000 -0.0002 -0.0000 0.0002 0.0002 0.0001 0.0022
22 -0.0001 0.0001 0.0002 0.0003 -0.0000 0.0002 -0.0003 -0.0042
23 -0.0001 -0.0004 -0.0002 -0.0005 -0.0004 -0.0003 0.0006 0.0004
24 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0012
25 -0.0002 0.0003 -0.0012 -0.0011 0.0007 -0.0012 0.0011 0.0003
26 0.0001 0.0003 -0.0006 -0.0001 0.0003 -0.0005 0.0001 -0.0016
27 0.0000 -0.0005 0.0001 0.0005 0.0004 0.0002 0.0001 -0.0001
28 0.0001 -0.0005 -0.0001 0.0007 -0.0006 -0.0001 -0.0005 -0.0032
29 0.0000 -0.0008 0.0004 -0.0005 -0.0007 0.0003 0.0007 -0.0016
30 0.0001 -0.0003 0.0001 0.0006 0.0005 -0.0001 0.0006 0.0009
31 -0.0126 -0.0035 -0.0003 -0.0011 -0.0041 -0.0003 0.0016 -0.0001
32 0.0180 -0.0024 -0.0004 0.0021 -0.0026 -0.0004 -0.0015 -0.0005
33 0.0100 0.0045 -0.0004 -0.0014 -0.0040 0.0005 -0.0008 0.0000
34 0.0045 0.0810 -0.0333 -0.0615 0.0047 -0.0053 -0.0090 0.0000
35 -0.0004 -0.0333 0.1056 0.1075 -0.0027 0.0091 0.0137 0.0002
36 -0.0014 -0.0615 0.1075 0.2417 0.0031 -0.0126 -0.0246 0.0001
37 -0.0040 0.0047 -0.0027 0.0031 0.1110 -0.0551 0.0869 0.0000
38 0.0005 -0.0053 0.0091 -0.0126 -0.0551 0.1085 -0.1003 0.0001
39 -0.0008 -0.0090 0.0137 -0.0246 0.0869 -0.1003 0.2088 -0.0001
40 0.0000 0.0000 0.0002 0.0001 0.0000 0.0001 -0.0001 0.2054
41 0.0000 0.0000 0.0002 0.0001 0.0000 0.0002 -0.0001 -0.1517
42 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0183
43 0.0000 -0.0001 0.0001 0.0002 -0.0001 0.0002 -0.0002 0.0008
44 -0.0000 -0.0004 0.0005 0.0006 -0.0005 0.0005 -0.0005 -0.0005
45 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0001 0.0000 -0.0004
46 -0.0000 -0.0004 0.0003 0.0005 -0.0005 0.0003 -0.0004 0.0008
47 -0.0000 -0.0001 0.0001 0.0002 -0.0001 0.0001 -0.0002 0.0016
48 -0.0000 0.0002 -0.0001 -0.0002 0.0000 -0.0001 0.0001 -0.0003
49 -0.0000 -0.0000 -0.0001 -0.0001 0.0000 -0.0001 0.0001 0.0016
50 0.0000 0.0001 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0016
51 0.0000 -0.0001 -0.0000 -0.0000 0.0001 0.0001 -0.0001 -0.0005
52 0.0000 -0.0011 -0.0001 -0.0000 -0.0011 -0.0001 0.0001 -0.0001
53 0.0001 -0.0007 0.0009 0.0014 -0.0010 0.0010 -0.0012 -0.0017
54 -0.0001 0.0000 -0.0002 -0.0006 0.0001 0.0002 -0.0006 0.0002
41 42 43 44 45 46 47 48
1 0.0000 -0.0000 -0.0002 -0.0003 0.0000 -0.0004 -0.0002 0.0000
2 0.0001 -0.0000 -0.0002 -0.0001 0.0000 0.0001 0.0001 -0.0001
3 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000
4 -0.0000 0.0001 0.0001 0.0017 -0.0001 0.0019 0.0006 -0.0004
5 -0.0001 -0.0002 0.0003 0.0005 0.0000 0.0010 0.0002 -0.0002
6 0.0000 0.0003 -0.0000 -0.0002 -0.0002 -0.0002 -0.0000 0.0004
7 0.0033 -0.0007 0.0010 0.0020 -0.0001 0.0007 0.0002 -0.0001
8 -0.0025 0.0001 -0.0022 -0.0002 0.0003 0.0014 0.0004 -0.0003
9 -0.0003 -0.0035 -0.0001 -0.0002 0.0002 -0.0002 -0.0000 -0.0013
10 -0.0012 0.0000 -0.0003 0.0001 0.0001 0.0017 0.0006 -0.0005
11 0.0039 0.0002 0.0004 -0.0007 -0.0001 -0.0025 -0.0005 0.0006
12 0.0001 -0.0002 0.0000 -0.0000 0.0001 -0.0002 -0.0001 0.0003
13 0.0218 -0.0008 -0.0052 -0.0001 0.0013 0.0019 0.0009 -0.0006
14 -0.0198 -0.0010 -0.0016 -0.0006 0.0005 0.0012 -0.0006 -0.0003
15 -0.0022 0.0040 0.0013 -0.0000 0.0076 -0.0003 -0.0001 -0.0008
16 0.1386 0.0156 -0.0047 -0.0031 0.0014 -0.0041 0.0026 0.0016
17 -0.2010 -0.0140 -0.0317 -0.0061 0.0034 0.0004 -0.0040 0.0004
18 -0.0141 -0.0417 0.0008 0.0003 0.0033 0.0011 -0.0003 0.0071
19 -0.0050 0.0033 -0.0806 -0.0726 0.0039 -0.0193 0.0216 0.0033
20 0.0100 -0.0020 -0.0720 -0.3135 0.0068 -0.0068 0.0107 0.0000
21 0.0005 0.0043 0.0042 0.0068 -0.0381 0.0023 -0.0021 0.0037
22 -0.0027 0.0012 0.0109 -0.0071 -0.0012 -0.3148 -0.0632 0.0272
23 -0.0024 -0.0007 0.0207 -0.0206 -0.0014 -0.0636 -0.0768 0.0063
24 0.0003 0.0076 -0.0007 0.0007 0.0033 0.0274 0.0062 -0.0416
25 -0.0013 -0.0003 -0.0036 0.0007 0.0012 -0.0062 -0.0310 0.0014
26 0.0011 0.0003 0.0030 -0.0032 -0.0004 -0.0023 -0.0029 0.0013
27 0.0001 -0.0011 0.0011 -0.0001 0.0071 0.0010 0.0031 0.0039
28 0.0005 0.0014 -0.0004 0.0004 -0.0003 -0.0025 -0.0025 0.0015
29 -0.0056 0.0001 0.0008 0.0022 -0.0001 0.0007 -0.0049 -0.0003
30 -0.0001 0.0060 -0.0000 -0.0000 -0.0009 0.0010 0.0002 0.0072
31 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 -0.0001
32 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0001 0.0001
33 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
34 0.0000 0.0000 -0.0001 -0.0004 0.0000 -0.0004 -0.0001 0.0002
35 0.0002 0.0000 0.0001 0.0005 -0.0001 0.0003 0.0001 -0.0001
36 0.0001 -0.0000 0.0002 0.0006 -0.0001 0.0005 0.0002 -0.0002
37 0.0000 -0.0000 -0.0001 -0.0005 0.0001 -0.0005 -0.0001 0.0000
38 0.0002 -0.0001 0.0002 0.0005 0.0001 0.0003 0.0001 -0.0001
39 -0.0001 -0.0000 -0.0002 -0.0005 0.0000 -0.0004 -0.0002 0.0001
40 -0.1517 -0.0183 0.0008 -0.0005 -0.0004 0.0008 0.0016 -0.0003
41 0.2129 0.0157 0.0009 0.0013 -0.0003 -0.0017 -0.0002 0.0004
42 0.0157 0.0291 -0.0005 0.0001 -0.0042 -0.0001 -0.0002 -0.0002
43 0.0009 -0.0005 0.0815 0.0789 -0.0055 0.0013 -0.0005 -0.0006
44 0.0013 0.0001 0.0789 0.3356 -0.0077 0.0011 0.0011 -0.0003
45 -0.0003 -0.0042 -0.0055 -0.0077 0.0266 -0.0005 0.0001 -0.0037
46 -0.0017 -0.0001 0.0013 0.0011 -0.0005 0.3377 0.0698 -0.0314
47 -0.0002 -0.0002 -0.0005 0.0011 0.0001 0.0698 0.0766 -0.0070
48 0.0004 -0.0002 -0.0006 -0.0003 -0.0037 -0.0314 -0.0070 0.0291
49 -0.0016 -0.0003 0.0001 -0.0017 -0.0000 0.0013 0.0005 -0.0005
50 0.0017 0.0002 0.0011 0.0001 -0.0001 -0.0011 0.0010 0.0001
51 0.0005 -0.0009 0.0000 0.0004 0.0001 -0.0006 0.0000 -0.0038
52 0.0017 0.0001 0.0003 0.0007 -0.0001 -0.0000 -0.0013 -0.0000
53 0.0006 0.0002 0.0006 0.0024 -0.0001 0.0014 0.0003 -0.0001
54 -0.0004 0.0005 -0.0002 -0.0003 -0.0011 -0.0001 0.0001 -0.0001
49 50 51 52 53 54
1 -0.0003 0.0003 0.0001 0.0007 -0.0003 -0.0001
2 -0.0002 -0.0000 -0.0000 0.0001 0.0009 0.0000
3 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0004
4 0.0001 -0.0006 -0.0001 -0.0016 0.0017 0.0003
5 0.0006 -0.0007 -0.0001 -0.0007 -0.0003 0.0001
6 -0.0000 0.0000 0.0000 0.0004 -0.0002 0.0025
7 0.0005 -0.0008 0.0001 0.0014 0.0003 -0.0006
8 0.0024 -0.0004 -0.0003 0.0002 -0.0031 -0.0001
9 0.0000 0.0001 0.0006 -0.0005 -0.0000 -0.0039
10 -0.0000 -0.0013 -0.0003 -0.0001 -0.0002 0.0002
11 -0.0012 0.0014 0.0003 -0.0003 0.0012 -0.0000
12 -0.0000 0.0001 -0.0003 0.0001 0.0000 0.0005
13 -0.0043 -0.0024 0.0011 0.0120 -0.0073 -0.0013
14 -0.0005 -0.0018 -0.0004 0.0192 -0.0193 -0.0014
15 0.0012 0.0002 0.0072 -0.0010 0.0007 0.0022
16 0.0002 -0.0009 -0.0002 -0.0039 0.0015 0.0012
17 -0.0015 0.0009 0.0002 0.0028 -0.0039 -0.0003
18 -0.0001 0.0001 -0.0009 0.0011 -0.0002 0.0065
19 -0.0019 -0.0001 0.0012 -0.0005 0.0007 -0.0001
20 -0.0025 -0.0047 0.0003 0.0009 0.0021 -0.0002
21 0.0009 -0.0000 0.0070 -0.0000 -0.0001 -0.0010
22 0.0098 0.0231 -0.0008 -0.0052 0.0004 0.0012
23 -0.0050 -0.0195 -0.0008 -0.0021 -0.0020 0.0007
24 -0.0007 -0.0023 0.0031 0.0013 -0.0001 0.0074
25 -0.1903 0.1365 0.0154 -0.0044 -0.0025 0.0015
26 0.1361 -0.2027 -0.0138 -0.0318 -0.0053 0.0034
27 0.0156 -0.0139 -0.0383 0.0008 0.0002 0.0043
28 -0.0192 -0.0039 0.0033 -0.0787 -0.0685 0.0037
29 0.0244 0.0085 -0.0024 -0.0676 -0.3165 0.0064
30 0.0023 0.0004 0.0026 0.0041 0.0065 -0.0375
31 0.0002 -0.0001 -0.0000 -0.0001 -0.0006 0.0000
32 0.0001 0.0001 0.0000 0.0002 -0.0001 -0.0000
33 -0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001
34 -0.0000 0.0001 -0.0001 -0.0011 -0.0007 0.0000
35 -0.0001 0.0000 -0.0000 -0.0001 0.0009 -0.0002
36 -0.0001 -0.0000 -0.0000 -0.0000 0.0014 -0.0006
37 0.0000 0.0001 0.0001 -0.0011 -0.0010 0.0001
38 -0.0001 0.0000 0.0001 -0.0001 0.0010 0.0002
39 0.0001 0.0000 -0.0001 0.0001 -0.0012 -0.0006
40 0.0016 -0.0016 -0.0005 -0.0001 -0.0017 0.0002
41 -0.0016 0.0017 0.0005 0.0017 0.0006 -0.0004
42 -0.0003 0.0002 -0.0009 0.0001 0.0002 0.0005
43 0.0001 0.0011 0.0000 0.0003 0.0006 -0.0002
44 -0.0017 0.0001 0.0004 0.0007 0.0024 -0.0003
45 -0.0000 -0.0001 0.0001 -0.0001 -0.0001 -0.0011
46 0.0013 -0.0011 -0.0006 -0.0000 0.0014 -0.0001
47 0.0005 0.0010 0.0000 -0.0013 0.0003 0.0001
48 -0.0005 0.0001 -0.0038 -0.0000 -0.0001 -0.0001
49 0.2013 -0.1488 -0.0181 0.0009 -0.0007 -0.0004
50 -0.1488 0.2148 0.0155 0.0008 0.0017 -0.0002
51 -0.0181 0.0155 0.0276 -0.0005 0.0001 -0.0040
52 0.0009 0.0008 -0.0005 0.0816 0.0771 -0.0057
53 -0.0007 0.0017 0.0001 0.0771 0.3395 -0.0076
54 -0.0004 -0.0002 -0.0040 -0.0057 -0.0076 0.0255
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.0489 [ -5.0382]
d_dipole_x/ = -0.2504 [ -1.2027]
d_dipole_x/ = 0.0655 [ 0.3144]
d_dipole_x/ = 0.7783 [ 3.7385]
d_dipole_x/ = -0.1295 [ -0.6222]
d_dipole_x/ = -0.0381 [ -0.1831]
d_dipole_x/ = 1.6905 [ 8.1199]
d_dipole_x/ = 0.0500 [ 0.2404]
d_dipole_x/ = -0.1301 [ -0.6249]
d_dipole_x/ = -1.2347 [ -5.9306]
d_dipole_x/ = 0.3155 [ 1.5157]
d_dipole_x/ = 0.0514 [ 0.2470]
d_dipole_x/ = -0.5699 [ -2.7374]
d_dipole_x/ = -0.2700 [ -1.2971]
d_dipole_x/ = 0.0431 [ 0.2072]
d_dipole_x/ = 0.0427 [ 0.2049]
d_dipole_x/ = 0.0081 [ 0.0390]
d_dipole_x/ = -0.0053 [ -0.0253]
d_dipole_x/ = -0.1929 [ -0.9265]
d_dipole_x/ = 0.2206 [ 1.0595]
d_dipole_x/ = 0.0552 [ 0.2649]
d_dipole_x/ = 0.2355 [ 1.1310]
d_dipole_x/ = 0.1165 [ 0.5595]
d_dipole_x/ = -0.0522 [ -0.2505]
d_dipole_x/ = -0.0486 [ -0.2334]
d_dipole_x/ = -0.1873 [ -0.8996]
d_dipole_x/ = 0.0034 [ 0.0165]
d_dipole_x/ = -0.0605 [ -0.2906]
d_dipole_x/ = 0.0146 [ 0.0701]
d_dipole_x/ = 0.0143 [ 0.0686]
d_dipole_x/ = 0.4142 [ 1.9896]
d_dipole_x/ = 0.2751 [ 1.3212]
d_dipole_x/ = -0.0284 [ -0.1364]
d_dipole_x/ = -0.0231 [ -0.1110]
d_dipole_x/ = 0.0246 [ 0.1184]
d_dipole_x/ = 0.0722 [ 0.3469]
d_dipole_x/ = -0.0500 [ -0.2402]
d_dipole_x/ = 0.0336 [ 0.1616]
d_dipole_x/ = -0.0733 [ -0.3520]
d_dipole_x/ = 0.1094 [ 0.5254]
d_dipole_x/ = -0.0259 [ -0.1246]
d_dipole_x/ = -0.0096 [ -0.0463]
d_dipole_x/ = 0.0387 [ 0.1857]
d_dipole_x/ = -0.0294 [ -0.1411]
d_dipole_x/ = 0.0114 [ 0.0547]
d_dipole_x/ = 0.0197 [ 0.0944]
d_dipole_x/ = -0.0041 [ -0.0196]
d_dipole_x/ = -0.0148 [ -0.0709]
d_dipole_x/ = 0.0369 [ 0.1772]
d_dipole_x/ = 0.0214 [ 0.1027]
d_dipole_x/ = -0.0051 [ -0.0247]
d_dipole_x/ = 0.0809 [ 0.3886]
d_dipole_x/ = -0.0516 [ -0.2478]
d_dipole_x/ = 0.0033 [ 0.0158]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.1645 [ -0.7902]
d_dipole_y/ = -0.3316 [ -1.5928]
d_dipole_y/ = 0.0210 [ 0.1010]
d_dipole_y/ = 0.0997 [ 0.4787]
d_dipole_y/ = -0.2103 [ -1.0102]
d_dipole_y/ = -0.0162 [ -0.0776]
d_dipole_y/ = 0.2073 [ 0.9957]
d_dipole_y/ = 0.9629 [ 4.6251]
d_dipole_y/ = -0.0840 [ -0.4034]
d_dipole_y/ = 0.0549 [ 0.2638]
d_dipole_y/ = -0.7464 [ -3.5853]
d_dipole_y/ = 0.0504 [ 0.2423]
d_dipole_y/ = -0.1642 [ -0.7885]
d_dipole_y/ = -0.1336 [ -0.6419]
d_dipole_y/ = 0.0127 [ 0.0608]
d_dipole_y/ = -0.3413 [ -1.6392]
d_dipole_y/ = -0.0900 [ -0.4321]
d_dipole_y/ = 0.0634 [ 0.3047]
d_dipole_y/ = 0.1213 [ 0.5828]
d_dipole_y/ = 0.2229 [ 1.0708]
d_dipole_y/ = -0.0390 [ -0.1871]
d_dipole_y/ = 0.1077 [ 0.5171]
d_dipole_y/ = -0.1601 [ -0.7689]
d_dipole_y/ = -0.0269 [ -0.1294]
d_dipole_y/ = -0.1734 [ -0.8330]
d_dipole_y/ = -0.0558 [ -0.2682]
d_dipole_y/ = 0.0657 [ 0.3154]
d_dipole_y/ = 0.2223 [ 1.0676]
d_dipole_y/ = 0.1171 [ 0.5626]
d_dipole_y/ = -0.0343 [ -0.1647]
d_dipole_y/ = -0.0021 [ -0.0101]
d_dipole_y/ = 0.2395 [ 1.1506]
d_dipole_y/ = 0.0025 [ 0.0119]
d_dipole_y/ = -0.0232 [ -0.1114]
d_dipole_y/ = 0.0771 [ 0.3705]
d_dipole_y/ = 0.0130 [ 0.0626]
d_dipole_y/ = -0.0224 [ -0.1077]
d_dipole_y/ = 0.0766 [ 0.3681]
d_dipole_y/ = -0.0084 [ -0.0405]
d_dipole_y/ = 0.0313 [ 0.1504]
d_dipole_y/ = 0.0932 [ 0.4477]
d_dipole_y/ = 0.0137 [ 0.0659]
d_dipole_y/ = -0.0051 [ -0.0244]
d_dipole_y/ = 0.0164 [ 0.0785]
d_dipole_y/ = -0.0145 [ -0.0697]
d_dipole_y/ = -0.0277 [ -0.1329]
d_dipole_y/ = 0.0628 [ 0.3018]
d_dipole_y/ = -0.0026 [ -0.0127]
d_dipole_y/ = 0.0004 [ 0.0020]
d_dipole_y/ = 0.0469 [ 0.2252]
d_dipole_y/ = 0.0186 [ 0.0896]
d_dipole_y/ = -0.0048 [ -0.0230]
d_dipole_y/ = 0.0629 [ 0.3021]
d_dipole_y/ = -0.0127 [ -0.0612]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0592 [ 0.2844]
d_dipole_z/ = 0.0260 [ 0.1248]
d_dipole_z/ = -0.4433 [ -2.1291]
d_dipole_z/ = -0.0431 [ -0.2070]
d_dipole_z/ = 0.0093 [ 0.0445]
d_dipole_z/ = 0.2813 [ 1.3510]
d_dipole_z/ = -0.1523 [ -0.7314]
d_dipole_z/ = 0.0012 [ 0.0059]
d_dipole_z/ = 0.1869 [ 0.8978]
d_dipole_z/ = 0.0945 [ 0.4538]
d_dipole_z/ = -0.0353 [ -0.1696]
d_dipole_z/ = -0.3027 [ -1.4539]
d_dipole_z/ = 0.0525 [ 0.2524]
d_dipole_z/ = 0.0262 [ 0.1258]
d_dipole_z/ = -0.0452 [ -0.2173]
d_dipole_z/ = -0.0135 [ -0.0650]
d_dipole_z/ = -0.0009 [ -0.0044]
d_dipole_z/ = -0.0754 [ -0.3619]
d_dipole_z/ = 0.0072 [ 0.0344]
d_dipole_z/ = -0.0216 [ -0.1038]
d_dipole_z/ = -0.1354 [ -0.6502]
d_dipole_z/ = -0.0347 [ -0.1665]
d_dipole_z/ = -0.0118 [ -0.0565]
d_dipole_z/ = -0.0939 [ -0.4510]
d_dipole_z/ = -0.0084 [ -0.0402]
d_dipole_z/ = 0.0187 [ 0.0900]
d_dipole_z/ = -0.1334 [ -0.6407]
d_dipole_z/ = -0.0036 [ -0.0172]
d_dipole_z/ = -0.0010 [ -0.0046]
d_dipole_z/ = -0.0905 [ -0.4349]
d_dipole_z/ = -0.0136 [ -0.0654]
d_dipole_z/ = -0.0278 [ -0.1338]
d_dipole_z/ = 0.2699 [ 1.2966]
d_dipole_z/ = 0.0601 [ 0.2886]
d_dipole_z/ = -0.0426 [ -0.2047]
d_dipole_z/ = -0.0579 [ -0.2780]
d_dipole_z/ = -0.0621 [ -0.2982]
d_dipole_z/ = 0.0384 [ 0.1843]
d_dipole_z/ = -0.0304 [ -0.1461]
d_dipole_z/ = 0.0031 [ 0.0147]
d_dipole_z/ = 0.0026 [ 0.0125]
d_dipole_z/ = 0.1252 [ 0.6012]
d_dipole_z/ = 0.0103 [ 0.0495]
d_dipole_z/ = 0.0027 [ 0.0131]
d_dipole_z/ = 0.1219 [ 0.5853]
d_dipole_z/ = 0.0117 [ 0.0564]
d_dipole_z/ = 0.0003 [ 0.0013]
d_dipole_z/ = 0.1339 [ 0.6431]
d_dipole_z/ = 0.0106 [ 0.0507]
d_dipole_z/ = -0.0022 [ -0.0106]
d_dipole_z/ = 0.1334 [ 0.6405]
d_dipole_z/ = 0.0048 [ 0.0230]
d_dipole_z/ = 0.0052 [ 0.0248]
d_dipole_z/ = 0.1076 [ 0.5167]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-180189.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-180189.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-180189.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -5.9079080D+00 -3.1516943D+00 6.5454697D-01 1.5994910D+01
C 2 -3.2761206D+00 -2.9971112D+00 3.9263194D-01 1.2000000D+01
C 3 -2.3989020D+00 -2.5538868D-01 3.2403029D-01 1.2000000D+01
O 4 -3.9944349D+00 1.3963332D+00 4.9604794D-01 1.5994910D+01
C 5 3.3437007D-01 3.4038316D-01 5.3024322D-02 1.2000000D+01
C 6 1.0781283D+00 2.8765674D+00 -1.7117863D-02 1.2000000D+01
C 7 3.6080239D+00 3.5076016D+00 -2.6901224D-01 1.2000000D+01
C 8 5.4262962D+00 1.6125661D+00 -4.5354085D-01 1.2000000D+01
C 9 4.7061693D+00 -9.1470588D-01 -3.8544035D-01 1.2000000D+01
C 10 2.1720268D+00 -1.5503184D+00 -1.3324466D-01 1.2000000D+01
H 11 -6.5059578D+00 -1.4197484D+00 7.2707954D-01 1.0078250D+00
H 12 -2.6719704D+00 -3.9408516D+00 -1.3491126D+00 1.0078250D+00
H 13 -2.3411368D+00 -3.9639780D+00 1.9675549D+00 1.0078250D+00
H 14 -3.5905643D-01 4.3190989D+00 1.2841042D-01 1.0078250D+00
H 15 4.1689084D+00 5.4715940D+00 -3.2214663D-01 1.0078250D+00
H 16 7.4000287D+00 2.1054168D+00 -6.4960174D-01 1.0078250D+00
H 17 6.1154803D+00 -2.3867965D+00 -5.2869354D-01 1.0078250D+00
H 18 1.6407011D+00 -3.5212966D+00 -8.2836280D-02 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.58205D+01
2 -6.72022D+00 3.31110D+01
3 -2.40408D+00 9.00992D-01 2.70794D+00
4 -1.69413D+01 1.69366D+00 1.25808D+00 4.30000D+01
5 -2.33128D+00 -6.60667D+00 2.15595D-01 -5.18561D+00 3.99684D+01
6 1.19994D+00 -1.75350D-01 -4.59767D+00 -3.09326D-02 4.82701D-01 4.46999D+01
7 -2.86962D+00 -2.25185D+00 2.79433D-01 -8.11763D+00 -2.10402D+00 4.58148D-02 5.80627D+01
8 -4.36978D-01 -1.08851D+00 3.62229D-02 -4.09013D+00 -1.07941D+01 3.85482D-01 -1.54476D+01 5.85502D+01
9 2.74791D-01 2.15438D-01 5.70111D-02 -8.31356D-02 9.29268D-02 -7.50561D+00 -4.25545D+00 1.94166D+00 1.88792D+01
10 4.76760D-01 -1.15002D+00 -4.27803D-02 -2.27503D-01 1.41744D+00 2.27531D-01 -2.63967D+01 2.06092D+01 2.29580D+00 2.65795D+01
11 3.82351D-01 -2.14755D-01 -4.08603D-02 2.32298D+00 -4.40362D+00 -2.79331D-01 1.96980D+01 -2.94231D+01 -2.14982D+00 -2.05200D+01
12 -9.11798D-03 1.09730D-01 1.29961D-01 2.79647D-01 -1.55157D-01 1.92129D+00 2.60070D+00 -2.49718D+00 -5.29743D+00 -2.68109D+00
13 7.02000D-02 -6.19792D-02 5.38087D-03 -3.61921D-01 -8.20583D-01 1.48815D-01 -1.39503D+01 -3.22435D+00 7.45854D-01 -4.42062D+00
14 -4.00576D-01 -3.59868D-01 3.75173D-02 -2.02132D+00 2.01617D-01 1.93700D-01 -2.74176D+00 -1.06022D+01 2.58357D-01 2.71654D+00
15 -2.15481D-03 7.00524D-03 1.26269D-01 1.73044D-01 1.24002D-01 1.17134D+00 7.48985D-01 2.85775D-01 -6.35911D+00 6.23882D-01
16 -9.19944D-02 -1.66686D-01 1.05100D-02 -7.65942D-01 2.48879D-01 9.06049D-02 -1.91961D+00 -2.82639D+00 2.04643D-01 6.72800D-02
17 1.09020D-01 -7.59988D-03 -1.12213D-02 -4.10308D-01 5.96203D-03 4.24730D-02 -2.45510D+00 1.41455D-01 2.47123D-01 3.10320D-01
18 1.26099D-02 2.03120D-02 2.57161D-02 1.10289D-01 -2.00035D-02 1.17612D-01 2.35967D-01 2.74837D-01 1.59634D-01 1.63323D-03
19 -5.01572D-02 6.06648D-03 3.46795D-03 5.17363D-02 -1.23329D-01 -1.07900D-02 6.58449D-01 -2.92342D-01 -5.02466D-03 -2.60920D-02
20 -3.94491D-02 3.04532D-02 3.90638D-03 9.58528D-02 1.49385D-01 -8.15374D-03 -1.33591D-01 -5.99779D-01 1.09031D-02 2.73745D-01
21 3.02861D-03 4.57617D-03 -1.63604D-02 -8.27677D-03 2.63073D-02 -5.67312D-02 -1.21983D-02 7.81384D-02 6.05154D-01 4.50385D-02
22 -2.47650D-02 2.67283D-02 2.69784D-03 2.44434D-01 7.42918D-02 -2.05488D-02 1.29906D-01 2.24165D-01 -2.00269D-02 8.51719D-02
23 -6.08974D-02 1.95446D-02 6.33032D-03 3.28884D-03 -1.61243D-02 -9.23297D-04 9.00760D-03 -2.28143D-01 5.66291D-04 2.34433D-01
24 2.93430D-03 -7.95350D-03 1.50556D-03 -5.14051D-02 -1.80297D-02 2.75584D-02 -3.93142D-02 -3.68133D-02 -8.24717D-02 -2.60948D-02
25 4.41901D-02 -4.15971D-02 -3.82963D-03 -3.24320D-02 3.72040D-02 -1.19840D-02 3.21992D-01 5.05495D-01 3.69256D-02 -3.29838D-01
26 -1.08784D-02 3.25689D-02 1.18777D-03 1.72346D-02 -1.59602D-02 -3.17756D-04 4.59698D-01 -2.33667D-01 -4.70340D-02 -3.28801D-02
27 -4.68539D-03 8.56630D-03 1.37218D-02 3.90281D-02 -1.21977D-02 -1.65168D-01 7.94851D-02 -7.41024D-02 6.77101D-01 5.23058D-03
28 4.25020D-02 3.68685D-02 -3.39096D-03 -3.10884D-01 -3.87793D-01 1.84051D-02 -2.43554D+00 1.91893D+00 2.36485D-01 -3.82241D-01
29 5.43589D-03 -1.16970D-01 -1.37691D-03 1.11349D-01 5.77031D-02 -1.28577D-02 9.97933D-01 1.14438D+00 -9.77596D-02 -6.23731D-01
30 -5.79305D-03 -1.59567D-03 7.13616D-03 3.71938D-02 5.35836D-02 -1.32790D-01 2.85133D-01 -1.94600D-01 -1.41789D-01 6.81692D-02
31 -2.09344D+01 2.43892D+01 2.21757D+00 -8.66946D+00 1.18404D+01 8.58514D-01 -2.62814D+00 1.44106D+00 3.92361D-01 1.35452D+00
32 3.58899D+01 -1.05704D+02 -4.36128D+00 2.89038D+00 8.72638D-01 -2.66899D-01 -4.69252D+00 2.51534D+00 4.78298D-01 2.29184D+00
33 2.29333D+00 -3.28489D+00 -7.45219D-01 1.05449D+00 -1.19310D+00 -9.99474D-01 4.61759D-01 -2.54771D-01 1.11392D+00 -3.38849D-01
34 -7.06613D+00 4.65325D+00 6.78249D+00 -1.64775D+01 6.48731D+00 1.31635D+01 1.19014D+00 6.36121D-01 -2.62722D+00 2.50107D-01
35 1.81393D-01 1.16055D+00 6.07890D-01 8.04776D+00 -2.89128D+01 -2.89326D+01 3.28450D+00 -4.04726D+00 -8.64022D+00 -2.89000D-01
36 2.71464D+00 3.47598D-02 1.56462D+00 1.44898D+01 -2.78530D+01 -6.40638D+01 5.05540D-01 -5.53138D-01 3.46145D-01 -5.00346D-01
37 -8.57675D+00 4.63248D+00 -4.67460D+00 -2.36370D+01 1.21542D+01 -2.10908D+01 1.55844D+00 6.59586D-01 2.40167D+00 2.49344D-01
38 7.14074D-02 1.17820D+00 -6.49211D-01 1.39227D+01 -2.96695D+01 2.71687D+01 4.92599D+00 -4.17866D+00 7.75749D+00 -4.99174D-01
39 -6.86994D-01 -9.81178D-01 3.04503D+00 -2.23885D+01 2.64135D+01 -5.60958D+01 -6.97275D-01 3.85328D-01 8.35321D-02 4.18240D-01
40 -7.70109D-03 1.08755D-01 2.85580D-03 1.49175D-03 2.34026D-01 5.63176D-03 2.00163D-01 -1.25895D-01 -1.20438D-01 -1.85313D-01
41 7.67853D-03 3.44266D-02 -4.08717D-04 -1.27683D-03 -3.89863D-02 2.65835D-03 9.50599D-01 -7.16857D-01 -9.91775D-02 -2.98968D-01
42 -2.50029D-03 -1.07923D-02 9.63331D-03 1.80326D-02 -4.79660D-02 7.62683D-02 -1.94333D-01 4.06875D-02 -1.01681D+00 6.84152D-03
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41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.11205D+02
42 1.56169D+01 2.88828D+01
43 8.82828D-01 -4.94448D-01 8.08980D+01
44 1.27659D+00 5.43848D-02 7.83181D+01 3.33011D+02
45 -2.99546D-01 -4.17541D+00 -5.44379D+00 -7.61876D+00 2.63932D+01
46 -1.69795D+00 -1.04910D-01 1.27485D+00 1.10830D+00 -4.90120D-01 3.35051D+02
47 -2.05544D-01 -1.60031D-01 -4.86391D-01 1.08654D+00 5.54807D-02 6.92121D+01 7.59959D+01
48 3.69820D-01 -1.89208D-01 -6.22371D-01 -2.72331D-01 -3.62294D+00 -3.11450D+01 -6.92325D+00 2.88939D+01
49 -1.58653D+00 -2.51803D-01 1.25440D-01 -1.68392D+00 -3.59831D-03 1.30306D+00 4.93267D-01 -5.06352D-01 1.99749D+02
50 1.73209D+00 1.62276D-01 1.14077D+00 7.68852D-02 -1.14715D-01 -1.13342D+00 9.75603D-01 1.21219D-01 -1.47604D+02 2.13155D+02
51 4.55202D-01 -9.18262D-01 2.59658D-02 4.45791D-01 1.07764D-01 -6.17641D-01 1.12708D-02 -3.73055D+00 -1.79126D+01 1.53358D+01
52 1.73517D+00 6.42798D-02 2.94510D-01 7.44123D-01 -1.38225D-01 -7.81352D-03 -1.25903D+00 -1.30301D-02 8.55086D-01 8.28286D-01
53 6.37287D-01 1.69574D-01 6.42292D-01 2.39371D+00 -5.93369D-02 1.39778D+00 3.07680D-01 -1.39180D-01 -7.02527D-01 1.65573D+00
54 -3.51414D-01 5.29012D-01 -2.00871D-01 -3.08667D-01 -1.08641D+00 -8.30871D-02 9.27255D-02 -1.33020D-01 -3.88129D-01 -2.35731D-01
51 52 53 54
----- ----- ----- ----- -----
51 2.74234D+01
52 -4.86560D-01 8.10104D+01
53 7.56999D-02 7.64606D+01 3.36889D+02
54 -4.00787D+00 -5.61211D+00 -7.51176D+00 2.53382D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -82.29 -60.32 13.20 20.28 27.23 47.93
1 0.05412 -0.07060 0.00881 0.00209 -0.03798 0.03017
2 0.04114 0.04243 -0.02420 0.05753 0.08684 -0.04866
3 0.00725 -0.00328 -0.03165 0.10139 -0.13680 -0.03968
4 0.05412 -0.07355 0.01331 -0.00011 -0.03183 0.02804
5 0.05404 0.05217 -0.01700 0.02785 0.04842 -0.02880
6 0.01464 -0.02209 0.01672 0.06378 -0.09805 -0.05018
7 0.04375 -0.06581 0.00484 0.02904 0.01116 0.01321
8 0.05856 0.05362 -0.01446 0.01810 0.03596 -0.02247
9 0.00537 0.03783 0.01878 0.07444 -0.04567 0.01058
10 0.03408 -0.05496 -0.00419 0.04987 0.03422 0.00558
11 0.05068 0.05616 -0.01928 0.03535 0.05737 -0.03565
12 -0.00433 0.09810 -0.01892 0.10509 -0.02856 0.06511
13 0.04332 -0.06068 0.00722 0.03199 0.02057 0.00820
14 0.07510 0.04522 -0.00666 -0.01249 0.00284 -0.00082
15 0.00505 0.02581 0.06456 0.04606 -0.01998 0.00395
16 0.03764 -0.05240 0.00296 0.06037 0.05184 0.00023
17 0.07889 0.04216 -0.00498 -0.02078 -0.00556 0.00482
18 -0.00639 0.02837 0.07907 0.05189 0.00525 0.10981
19 0.03586 -0.04967 0.00550 0.06420 0.06056 -0.00486
20 0.08412 0.03456 0.00034 -0.04654 -0.03159 0.02248
21 -0.01434 0.01912 0.11874 0.02671 0.02499 0.10668
22 0.04330 -0.05318 0.01227 0.03975 0.03932 -0.00177
23 0.09083 0.03004 0.00412 -0.06618 -0.05123 0.03611
24 -0.00468 0.01620 0.14384 -0.00979 0.01756 -0.00337
25 0.05322 -0.06021 0.01621 0.01043 0.00792 0.00671
26 0.08964 0.03262 0.00222 -0.05853 -0.04331 0.03114
27 0.01288 0.01837 0.13009 -0.01793 -0.00584 -0.10985
28 0.05362 -0.06323 0.01360 0.00708 -0.00082 0.01162
29 0.08320 0.04176 -0.00282 -0.03279 -0.01703 0.01312
30 0.01346 0.01829 0.09135 0.01231 -0.02363 -0.10565
31 0.04358 -0.07518 0.00222 0.02468 -0.00956 0.02189
32 0.03770 0.03723 -0.02557 0.06473 0.09562 -0.05325
33 0.00049 0.05567 -0.05141 0.12023 -0.10712 0.00558
34 0.06424 -0.08790 0.04857 -0.03599 -0.02379 0.02196
35 0.04960 0.09492 -0.02394 0.03564 0.06465 0.01565
36 0.02043 -0.04951 0.03293 0.04675 -0.10410 -0.07630
37 0.05492 -0.06026 -0.01328 0.01101 -0.06706 0.04308
38 0.06490 0.01308 -0.00584 0.00335 0.01019 -0.06102
39 0.02097 -0.05442 0.03930 0.04244 -0.10001 -0.07882
40 0.03343 -0.04547 -0.00196 0.07782 0.06759 -0.00204
41 0.07503 0.04815 -0.00808 -0.00599 0.00965 -0.00568
42 -0.01038 0.03804 0.05862 0.07489 0.00650 0.19301
43 0.02875 -0.04365 0.00284 0.08433 0.08209 -0.01066
44 0.08614 0.03286 0.00154 -0.05230 -0.03739 0.02668
45 -0.02795 0.01666 0.12976 0.03395 0.04461 0.18821
46 0.04125 -0.05227 0.01446 0.04295 0.04613 -0.00590
47 0.09727 0.02526 0.00820 -0.08800 -0.07336 0.05123
48 -0.01153 0.01402 0.17368 -0.03144 0.03054 -0.00673
49 0.05660 -0.06598 0.02143 -0.00771 -0.00849 0.00862
50 0.09187 0.02714 0.00520 -0.07318 -0.05871 0.04145
51 0.02226 0.01874 0.14949 -0.04683 -0.01086 -0.19503
52 0.06163 -0.06788 0.01672 -0.01411 -0.02362 0.01764
53 0.08105 0.04294 -0.00383 -0.02708 -0.01140 0.00915
54 0.02108 0.01719 0.08102 0.00787 -0.04141 -0.18915
7 8 9 10 11 12
Frequency 66.77 114.95 169.03 174.40 325.98 334.20
1 0.02088 0.01734 -0.08282 -0.01278 -0.10645 -0.02028
2 -0.04174 -0.00335 0.09799 0.01478 -0.06921 -0.13157
3 -0.10078 0.11243 0.01342 -0.04990 0.00969 0.00083
4 0.02465 -0.00728 -0.07356 0.00324 -0.09147 -0.02537
5 -0.03124 -0.00691 -0.02647 -0.00231 -0.04032 0.05926
6 -0.05850 -0.13499 0.00561 0.09775 0.01314 0.00324
7 0.02339 0.00520 0.02562 0.00513 -0.04720 -0.02895
8 -0.02770 -0.00860 -0.06052 -0.00691 -0.01886 0.05291
9 0.05580 -0.05361 0.00530 -0.00121 -0.00284 0.00110
10 0.02459 0.01585 0.06234 0.02033 -0.06340 0.06067
11 -0.03624 -0.00833 -0.01995 -0.00162 -0.03900 0.13802
12 0.14151 0.03777 -0.01416 0.08587 0.00674 -0.00803
13 0.01924 0.00374 0.02963 -0.00570 0.00382 0.01196
14 -0.01572 -0.00679 -0.07132 -0.01031 0.02664 -0.05571
15 0.03522 -0.06865 0.01923 -0.10928 -0.00639 -0.00063
16 0.00227 -0.00047 -0.03509 -0.01348 0.07541 -0.01001
17 -0.01233 -0.00518 -0.05155 -0.00837 0.02152 -0.05667
18 -0.04042 -0.05985 0.02124 -0.09371 -0.00621 0.00061
19 -0.00490 0.00507 -0.05995 -0.00614 0.09554 -0.02588
20 -0.00264 0.00134 0.02278 0.00223 0.00575 -0.00951
21 -0.08225 0.01295 0.00418 0.01122 -0.00556 0.00395
22 0.00595 0.01640 -0.01181 0.00960 0.10156 0.00154
23 0.00459 0.00578 0.07260 0.00876 0.01063 0.02043
24 -0.04065 0.07850 -0.01455 0.09733 -0.01435 -0.00065
25 0.02425 0.01895 0.05850 0.01062 0.05307 0.03273
26 0.00160 0.00375 0.05243 0.00553 0.02567 0.00855
27 0.04034 0.04999 -0.00857 0.01612 -0.00255 -0.00416
28 0.03033 0.01225 0.07648 0.00117 0.03468 0.03844
29 -0.00887 -0.00251 -0.02502 -0.00455 0.04924 -0.03880
30 0.07383 -0.02701 0.00997 -0.09781 -0.00271 -0.00192
31 0.02333 0.02300 0.00467 0.00960 -0.13006 -0.18002
32 -0.04428 -0.00204 0.13000 0.01807 -0.07931 -0.19340
33 -0.01278 0.12891 -0.00180 0.05618 0.03587 0.02043
34 0.04740 -0.16858 -0.11588 0.09028 -0.09573 0.02131
35 0.03557 0.11005 -0.04870 -0.12835 -0.05898 0.08686
36 -0.08633 -0.25795 0.00217 0.20101 0.02382 0.00508
37 0.00493 0.12388 -0.10988 -0.07149 -0.09964 0.02039
38 -0.09104 -0.12462 -0.06891 0.11422 -0.03077 0.09234
39 -0.08258 -0.28884 0.00137 0.21873 0.02291 -0.00399
40 -0.00657 -0.00711 -0.07794 -0.02209 0.11459 -0.03520
41 -0.01804 -0.00861 -0.09574 -0.01455 0.06218 -0.08250
42 -0.06984 -0.09328 0.03137 -0.11993 -0.01072 0.00053
43 -0.01907 0.00137 -0.11705 -0.01006 0.08965 -0.06344
44 -0.00038 0.00281 0.03958 0.00439 0.00860 0.00177
45 -0.14648 0.02635 0.00246 0.04781 -0.00179 0.00802
46 0.00101 0.02244 -0.02665 0.01960 0.10578 -0.00492
47 0.01224 0.01007 0.12605 0.01563 -0.00575 0.04783
48 -0.07162 0.14780 -0.03413 0.21275 -0.02422 -0.00210
49 0.03393 0.02677 0.10112 0.02061 0.02230 0.05598
50 0.00745 0.00687 0.09434 0.01100 -0.00575 0.03064
51 0.07502 0.09290 -0.02077 0.05663 0.00153 -0.00850
52 0.04432 0.01586 0.12673 0.00368 0.04472 0.07865
53 -0.01095 -0.00387 -0.04015 -0.00660 0.04516 -0.05008
54 0.13392 -0.03708 0.01141 -0.13853 -0.00274 -0.00481
13 14 15 16 17 18
Frequency 410.65 419.25 475.27 477.41 587.49 635.43
1 -0.00346 -0.00550 -0.00377 -0.05362 -0.00362 -0.00584
2 -0.00038 -0.00371 -0.00158 -0.04829 -0.00029 -0.00296
3 0.00736 0.01243 -0.04243 0.00579 -0.02864 0.00062
4 -0.00267 -0.00465 -0.00023 -0.03118 0.00422 -0.00266
5 0.00156 -0.00043 -0.00174 -0.07837 0.00208 0.01534
6 0.00263 0.00268 0.00276 0.00339 0.04797 0.00040
7 0.00558 0.00744 0.00360 0.06860 0.01526 0.00319
8 0.00091 -0.00086 -0.00079 -0.04641 -0.00121 0.00167
9 0.08868 0.08570 0.01557 -0.00499 0.15758 -0.00044
10 -0.00827 -0.00308 -0.00134 0.15363 -0.00667 -0.00080
11 -0.00023 0.00055 -0.00055 0.02048 0.00015 -0.00199
12 -0.01983 -0.02660 -0.04136 -0.01317 -0.05498 0.00016
13 0.00574 0.00801 0.01014 0.01245 -0.01042 -0.00207
14 0.00090 0.00133 0.00212 0.06112 -0.00035 0.05688
15 0.06486 0.07775 0.09115 -0.00409 -0.09337 -0.00078
16 -0.01190 0.00797 -0.00118 -0.00656 -0.00283 -0.10784
17 0.00210 -0.00038 0.00304 0.08608 -0.00103 0.06439
18 -0.12725 0.04650 -0.01020 -0.00118 -0.02743 0.01012
19 0.00787 -0.00897 -0.00355 0.00439 0.00434 -0.07362
20 0.00325 -0.00154 0.00153 0.03348 -0.00142 -0.11120
21 0.05235 -0.12194 -0.04068 0.00229 0.04441 0.00646
22 0.00975 0.01115 0.00530 -0.04353 -0.00545 0.00691
23 0.00228 -0.00103 -0.00127 -0.02485 0.00041 -0.06072
24 0.06669 0.07178 0.06132 0.00307 -0.06535 0.00003
25 -0.01161 0.00553 -0.00515 -0.05821 0.00536 0.12316
26 0.00387 -0.00124 -0.00134 -0.01553 0.00025 -0.07538
27 -0.12578 0.03816 -0.04091 0.00419 0.05221 -0.01261
28 0.00654 -0.01207 -0.00234 -0.05629 -0.00422 0.07419
29 0.00330 0.00139 0.00101 0.03731 0.00025 0.09596
30 0.04806 -0.11954 -0.01062 0.00760 -0.03749 -0.00545
31 -0.03590 -0.04379 0.08280 -0.04383 0.01514 -0.02212
32 0.00150 -0.00208 -0.00835 -0.04481 -0.00278 -0.00947
33 -0.30152 -0.34128 0.82140 -0.01335 0.18202 0.00021
34 0.00367 -0.00023 -0.04812 -0.06714 -0.01948 0.00030
35 0.12073 0.11372 0.02100 -0.10217 0.31409 0.01580
36 -0.06525 -0.06444 -0.01889 0.00571 -0.13735 0.00187
37 -0.02311 -0.02403 0.04272 -0.07004 -0.00933 -0.00036
38 -0.11650 -0.11476 -0.02458 -0.10654 -0.30779 0.01595
39 -0.06420 -0.06381 -0.02856 0.00662 -0.14298 -0.00141
40 -0.02790 0.01388 -0.00832 0.00082 0.01009 -0.06756
41 0.00385 0.00086 0.00319 0.09145 -0.00071 0.10395
42 -0.29301 0.08393 -0.08242 0.00099 0.09581 0.01160
43 0.01277 -0.02387 -0.00905 0.07066 0.01860 0.00014
44 0.00387 -0.00179 0.00088 0.01430 -0.00136 -0.13212
45 0.10981 -0.27591 -0.12217 0.00225 0.19712 0.00398
46 0.01844 0.02025 0.01139 -0.03434 -0.00527 -0.03271
47 0.00194 -0.00204 -0.00231 -0.06270 0.00056 0.09880
48 0.15116 0.15943 0.11911 0.00491 -0.06256 0.00271
49 -0.02689 0.00679 -0.01347 -0.07323 0.02000 0.08037
50 0.00369 -0.00346 -0.00165 -0.02903 -0.00080 -0.11595
51 -0.27057 0.07036 -0.11795 0.00662 0.20444 -0.01443
52 0.01502 -0.03123 -0.01225 -0.12919 0.00689 -0.00059
53 0.00272 0.00163 0.00188 0.05803 -0.00009 0.11561
54 0.11461 -0.30069 -0.07974 0.02184 0.06443 -0.00018
19 20 21 22 23 24
Frequency 686.71 704.53 775.45 818.15 864.20 948.03
1 -0.03898 -0.00086 0.00030 0.01744 0.00032 0.00055
2 -0.02417 -0.00067 -0.00061 0.01882 0.00009 0.00049
3 0.00377 0.00207 0.00792 -0.00182 -0.00059 -0.00790
4 -0.01754 -0.00110 -0.00336 0.01415 0.00001 0.00315
5 0.08378 0.00191 0.00308 -0.17327 -0.00114 0.00172
6 0.00259 -0.00494 -0.03114 -0.00163 0.00131 0.04118
7 0.05395 0.00152 0.00013 -0.06855 -0.00093 -0.00588
8 0.03441 0.00137 0.00045 0.04055 0.00023 -0.00338
9 -0.00478 -0.00687 -0.01792 0.00769 -0.00513 -0.02914
10 -0.04317 -0.00117 0.00079 -0.04853 -0.00011 0.00249
11 -0.06431 -0.00181 -0.00211 0.10368 0.00057 -0.00061
12 0.00407 0.00355 0.00359 0.00467 0.00142 0.00740
13 0.10768 0.01350 0.01403 0.01142 0.00063 -0.00568
14 0.01951 0.00081 0.00041 0.00318 -0.00002 -0.00082
15 -0.01722 0.08984 0.12880 -0.00100 0.00696 -0.03058
16 0.01382 -0.00710 -0.00695 0.00662 -0.00515 0.00513
17 0.06860 0.00574 -0.00063 0.03522 -0.00080 0.00137
18 0.00267 -0.06670 -0.06161 -0.00029 -0.06176 0.06566
19 -0.00276 0.01016 -0.00051 0.00689 -0.00622 0.00169
20 0.09381 0.00402 -0.00029 0.06265 0.00128 0.00377
21 -0.00443 0.10515 0.00463 -0.00186 -0.06803 0.01488
22 -0.10256 -0.01400 -0.00664 -0.04314 -0.00097 -0.00582
23 -0.01947 -0.00174 0.00092 -0.00756 0.00019 0.00105
24 0.01284 -0.05542 -0.08627 0.00366 -0.01421 -0.07850
25 0.02834 0.01251 0.00017 0.05629 0.00503 -0.00110
26 -0.07630 -0.00434 -0.00101 -0.05825 0.00051 -0.00299
27 -0.00704 0.10596 -0.00248 -0.00641 0.05702 -0.03760
28 0.04210 -0.00364 -0.00849 0.03580 0.00696 0.00773
29 -0.09209 -0.00538 0.00102 -0.04833 -0.00144 -0.00039
30 -0.00144 -0.06014 -0.07783 -0.00584 0.07362 0.08966
31 -0.12138 -0.00285 -0.00269 0.18303 0.00088 -0.00314
32 -0.05523 -0.00124 -0.00181 0.08155 0.00037 -0.00054
33 0.00923 0.00088 0.00610 -0.01847 -0.00153 -0.01904
34 -0.02416 -0.00238 0.00943 -0.01508 -0.00698 -0.02993
35 0.07685 -0.02571 -0.12151 -0.17061 -0.00153 0.12347
36 0.00647 0.00915 0.04675 -0.01187 -0.00225 -0.04295
37 -0.02587 0.00317 -0.00143 -0.01298 0.00554 0.02374
38 0.07419 0.02911 0.12594 -0.17804 -0.00046 -0.11501
39 -0.00098 0.00906 0.04898 0.00971 -0.00330 -0.05020
40 -0.06589 -0.04122 0.00513 -0.01592 0.03984 -0.04269
41 -0.01127 0.00260 -0.00131 0.01391 -0.00180 0.00114
42 0.02677 -0.36284 0.05783 0.00408 0.39133 -0.40743
43 0.09994 -0.00263 0.03823 0.06687 0.04839 -0.00596
44 0.06567 0.00187 -0.00043 0.04921 0.00133 0.00358
45 -0.00578 -0.09458 0.40034 0.00060 0.49313 -0.06806
46 -0.09657 -0.05100 0.03750 -0.04227 0.00950 0.04717
47 -0.02846 -0.00080 0.00069 0.01162 -0.00125 0.00104
48 0.03070 -0.42065 0.35252 0.01610 0.08842 0.44750
49 0.12435 -0.00307 0.04610 0.12073 -0.03923 0.02369
50 0.01452 0.00166 -0.00326 -0.00188 0.00158 -0.00552
51 -0.01013 -0.11160 0.46689 -0.00099 -0.38676 0.22211
52 -0.03994 -0.04128 0.01199 0.00720 -0.04689 -0.05269
53 -0.06925 -0.00394 0.00132 -0.04140 -0.00134 0.00028
54 0.02317 -0.38674 0.14407 0.00874 -0.47093 -0.49366
25 26 27 28 29 30
Frequency 991.45 999.77 1013.25 1023.55 1027.51 1069.37
1 0.06674 0.01155 -0.00410 -0.01653 -0.00173 -0.00491
2 0.01420 0.00231 -0.00048 -0.00372 0.00044 -0.00178
3 -0.00603 0.00025 -0.00945 0.00402 -0.02379 0.00053
4 -0.05282 -0.01020 0.00846 0.01555 0.01245 0.00508
5 0.05698 0.00914 -0.00200 -0.01399 0.00024 -0.00323
6 0.00322 -0.00664 0.05387 -0.01473 0.12798 -0.00067
7 -0.10554 -0.01700 -0.00053 0.03985 -0.01440 0.03166
8 -0.13030 -0.02161 0.00580 0.03776 -0.00015 0.02834
9 0.01257 0.00693 -0.05695 0.01052 -0.14190 -0.00286
10 0.04503 0.00736 -0.00031 -0.01071 0.00389 -0.00586
11 -0.00150 -0.00020 -0.00029 0.00077 -0.00093 -0.00516
12 -0.00510 -0.00224 0.01210 -0.00173 0.02803 0.00062
13 -0.08324 -0.01301 0.00495 0.01676 0.00503 0.01409
14 -0.04075 -0.00483 0.00067 0.00929 -0.00008 0.00690
15 0.00677 0.01056 0.01825 -0.00742 0.05651 -0.00165
16 -0.03523 -0.01164 -0.00334 -0.10273 -0.01214 -0.01159
17 0.06724 0.01156 0.00795 0.09960 0.00797 -0.07017
18 0.01726 -0.07418 0.05358 0.01045 -0.04595 0.00250
19 0.03503 0.00891 -0.00943 -0.01428 0.00253 -0.02223
20 0.09461 0.01493 -0.00599 -0.03323 0.00058 0.10481
21 -0.01421 0.03829 -0.09116 0.00581 0.03278 0.00065
22 0.03226 0.01152 0.01592 0.15095 0.01115 0.08654
23 -0.00671 0.00141 0.00139 0.03974 0.00320 0.02048
24 -0.00795 0.05288 0.07615 -0.02024 -0.01567 -0.00671
25 0.04820 0.00092 -0.00772 -0.02008 0.00153 0.02959
26 -0.05094 -0.01040 0.00609 0.02001 -0.00123 -0.10296
27 0.01096 -0.09594 -0.03501 0.00465 0.01337 -0.00239
28 -0.00877 0.00190 -0.00216 -0.04290 -0.00632 -0.03719
29 -0.02896 -0.00794 -0.01124 -0.14814 -0.01087 0.05401
30 -0.01233 0.06352 -0.00720 0.00599 -0.02421 0.00333
31 -0.04383 -0.00727 -0.00182 0.00968 -0.00910 -0.01168
32 -0.02706 -0.00481 0.00116 0.00580 -0.00042 -0.00554
33 0.00265 0.00378 -0.02573 0.00519 -0.06603 0.00048
34 0.04716 0.01002 -0.05037 -0.00673 -0.13054 -0.02132
35 0.10896 -0.00503 0.14345 -0.06866 0.33598 -0.02711
36 0.00313 0.00663 -0.05185 0.01146 -0.11859 0.00234
37 0.03937 0.00423 0.03548 -0.02860 0.10380 -0.02242
38 0.12040 0.04192 -0.15102 0.00002 -0.33095 -0.02705
39 -0.00418 0.00642 -0.06159 0.01878 -0.14616 0.00192
40 -0.03402 0.03873 -0.04094 -0.10560 0.01835 -0.23043
41 0.08495 0.01440 0.01104 0.10579 0.00708 -0.27955
42 -0.06330 0.39372 -0.33160 0.01392 0.26830 0.01103
43 0.10634 -0.00589 0.05462 -0.04890 -0.02233 -0.30081
44 0.08301 0.01323 -0.00761 -0.01796 0.00253 0.18879
45 0.04047 -0.19225 0.51775 -0.02270 -0.18603 0.04091
46 0.05305 -0.02296 -0.03540 0.15608 0.02225 0.08954
47 -0.05273 -0.00109 -0.00025 0.05533 0.00442 0.01405
48 0.02176 -0.30818 -0.44103 0.01087 0.09151 -0.03206
49 0.04069 0.06555 0.02176 -0.02547 -0.01047 -0.17789
50 -0.05719 -0.01127 0.00834 0.00851 -0.00358 -0.30735
51 -0.09031 0.52044 0.22419 -0.01441 -0.08665 0.01294
52 0.02846 -0.04118 0.00531 -0.02561 0.01115 -0.27196
53 -0.04491 -0.00848 -0.01331 -0.15773 -0.01150 0.11790
54 0.06710 -0.34671 -0.00414 -0.00492 0.15034 0.03047
31 32 33 34 35 36
Frequency 1118.85 1124.32 1187.05 1203.45 1246.89 1261.41
1 0.11767 -0.08947 0.00136 0.01673 0.01422 0.00375
2 0.00276 -0.00328 -0.00065 -0.00133 0.00141 -0.00038
3 -0.01176 0.00885 -0.00027 -0.00173 -0.00217 0.03703
4 -0.13756 0.10884 0.00037 -0.02320 0.02590 -0.00354
5 -0.00369 0.01476 0.00052 -0.00081 0.01978 0.00079
6 0.01423 -0.01095 0.00018 0.00244 -0.00157 -0.04272
7 0.01601 -0.00779 0.00656 0.02421 0.09666 -0.00227
8 0.01457 -0.01642 0.00684 0.01966 0.08162 0.00221
9 -0.00134 0.00053 -0.00056 -0.00224 -0.00861 -0.04405
10 -0.00161 0.01892 -0.00348 -0.00311 0.00339 0.00084
11 -0.00610 -0.00880 0.00031 -0.00284 -0.02026 -0.00064
12 0.00013 -0.00193 0.00036 0.00031 -0.00042 0.00595
13 0.02697 -0.07616 -0.00135 -0.01981 -0.16243 -0.00240
14 0.02756 0.00591 -0.00444 -0.00812 -0.02214 -0.00032
15 -0.00300 0.00782 0.00011 0.00196 0.01611 0.01022
16 0.05461 0.06275 0.00875 0.02285 -0.02958 -0.00060
17 -0.01052 -0.00716 0.01321 0.02529 -0.02885 -0.00065
18 -0.00401 -0.00525 -0.00098 -0.00244 0.00285 -0.00153
19 -0.02960 -0.01916 -0.05449 -0.03119 0.03586 0.00035
20 -0.04671 -0.00311 0.02134 0.02022 0.04025 0.00078
21 0.00170 0.00061 0.00583 0.00324 -0.00341 -0.00037
22 -0.00621 -0.01218 0.01578 -0.00945 -0.00862 -0.00011
23 0.04064 0.04575 -0.06893 0.00674 -0.00597 -0.00022
24 0.00101 0.00173 -0.00189 0.00120 0.00066 -0.00007
25 0.02650 0.06266 0.02446 -0.04355 0.04837 0.00104
26 -0.01080 -0.05155 0.03052 -0.03790 -0.01880 -0.00027
27 -0.00219 -0.00562 -0.00245 0.00390 -0.00490 -0.00105
28 -0.04724 -0.05572 0.00324 0.06392 -0.01812 -0.00057
29 -0.03066 -0.03798 0.00680 -0.00634 0.00446 -0.00004
30 0.00402 0.00474 -0.00030 -0.00621 0.00198 -0.00090
31 -0.10652 0.06131 -0.00342 -0.02352 -0.20642 0.00661
32 -0.08348 0.05516 -0.00272 -0.01648 -0.09019 -0.00187
33 0.00669 -0.00368 0.00003 0.00177 0.01852 0.09172
34 -0.18644 0.12586 -0.01603 -0.04755 -0.23422 0.62456
35 -0.07173 0.06047 -0.01016 -0.03672 -0.22283 0.24583
36 0.02533 -0.02064 0.00087 0.01122 0.04144 0.02707
37 -0.18955 0.13030 -0.01259 -0.04759 -0.21370 -0.61393
38 -0.07470 0.06240 -0.00935 -0.03637 -0.21249 -0.25533
39 0.01128 -0.00452 0.00112 -0.00244 -0.00329 0.14543
40 0.19916 0.32337 0.16476 0.29295 -0.01329 0.00197
41 0.13259 0.25422 0.16636 0.29100 -0.00725 0.00089
42 -0.03252 -0.04011 -0.01591 -0.02814 0.00351 0.00971
43 -0.16167 -0.19061 -0.49072 -0.28495 0.20605 0.00218
44 -0.00952 0.04740 0.14691 0.09240 -0.00617 0.00024
45 0.02498 0.02792 0.04686 0.02811 -0.02299 -0.00294
46 -0.06449 -0.07916 0.15468 -0.02247 0.00346 0.00077
47 0.27435 0.31944 -0.62911 0.05842 -0.04782 -0.00216
48 0.00684 0.00614 -0.01546 0.00081 -0.00003 0.00369
49 0.11273 0.14608 0.25049 -0.39224 0.16759 0.00345
50 0.07346 0.02620 0.24888 -0.37600 0.09250 0.00228
51 -0.01991 -0.02447 -0.02231 0.04303 -0.01723 -0.00430
52 -0.30038 -0.18926 -0.04581 0.50193 0.16818 0.00397
53 0.03999 -0.00422 0.02041 -0.12850 -0.05291 -0.00151
54 0.03707 0.02760 0.00299 -0.05329 -0.01645 -0.00389
37 38 39 40 41 42
Frequency 1317.27 1340.28 1362.33 1442.69 1492.87 1496.73
1 -0.00060 0.00303 -0.00303 0.00939 -0.00543 0.00095
2 0.04030 0.01250 -0.00616 0.05269 0.01586 0.00906
3 0.00045 -0.00019 0.00026 -0.00052 0.00063 -0.00001
4 0.12243 0.01050 0.00581 -0.01466 -0.06327 0.00053
5 0.03046 -0.00264 0.01009 -0.11886 0.02097 -0.02442
6 -0.01248 -0.00117 -0.00049 0.00054 0.00670 -0.00022
7 -0.07815 -0.03744 0.00800 0.01526 0.01753 0.02751
8 -0.06138 -0.02982 0.00773 0.05028 0.00872 0.01888
9 0.00724 0.00375 -0.00088 -0.00086 -0.00165 -0.00278
10 -0.00862 0.01992 -0.00497 0.01090 -0.00633 -0.01577
11 0.02068 -0.00440 0.00359 -0.02301 0.00188 0.00594
12 0.00099 -0.00213 0.00055 -0.00144 0.00067 0.00169
13 0.06734 -0.02462 0.00479 -0.00983 0.01047 0.02065
14 -0.02165 0.16451 -0.02922 0.00567 -0.00453 -0.11490
15 -0.00667 0.00282 -0.00056 0.00084 -0.00109 -0.00231
16 0.01905 -0.03441 -0.09295 -0.00194 -0.00847 -0.06721
17 0.02526 -0.05350 -0.05995 -0.02023 -0.01071 0.02747
18 -0.00190 0.00348 0.00912 0.00024 0.00085 0.00650
19 -0.02299 0.08833 0.03872 -0.02597 -0.00864 0.09076
20 -0.00958 -0.04141 0.00617 0.00753 0.00776 0.02587
21 0.00227 -0.00870 -0.00371 0.00266 0.00087 -0.00901
22 0.00222 -0.01690 -0.01710 0.00055 0.00843 0.02149
23 -0.00919 0.06776 0.09464 0.01385 0.00373 -0.07596
24 -0.00025 0.00174 0.00167 -0.00007 -0.00084 -0.00236
25 -0.00900 -0.06708 -0.03363 0.02333 -0.00405 -0.09525
26 0.02241 -0.07483 -0.02029 0.00507 -0.01288 -0.02846
27 0.00106 0.00639 0.00343 -0.00229 0.00042 0.00964
28 0.00405 0.06636 0.09653 -0.01473 -0.01546 0.04123
29 0.00345 -0.03599 -0.00505 -0.00668 0.00901 0.06289
30 -0.00042 -0.00661 -0.00944 0.00147 0.00159 -0.00398
31 -0.54240 -0.14521 0.05998 -0.56853 -0.13361 -0.10718
32 -0.18839 -0.04810 0.01954 -0.18044 -0.03252 -0.03428
33 0.05547 0.01442 -0.00585 0.05563 0.01246 0.01086
34 -0.16836 0.00961 -0.02721 0.19603 0.48942 0.02526
35 -0.26492 -0.01092 -0.02422 0.30459 -0.29781 0.06090
36 0.04977 0.00327 0.00474 -0.15626 0.33912 -0.04195
37 -0.17745 0.00830 -0.02811 0.22271 0.41348 0.03224
38 -0.26358 -0.01066 -0.02476 0.30307 -0.29203 0.05969
39 -0.01847 -0.00512 0.00031 0.11929 -0.43348 0.03712
40 0.00838 -0.10643 0.28929 0.05707 0.04333 0.02831
41 0.01196 -0.12228 0.31939 0.03735 0.04024 0.12947
42 -0.00062 0.00770 -0.02565 -0.00670 -0.00458 0.00401
43 -0.02189 -0.27468 0.22637 0.12123 0.04856 -0.23038
44 -0.01126 0.06255 -0.04725 -0.03443 -0.00698 0.12400
45 0.00168 0.02842 -0.02482 -0.01147 -0.00429 0.01896
46 -0.00582 0.00587 0.07491 0.02904 0.01095 -0.09151
47 0.01856 -0.02358 -0.27770 -0.09720 0.00170 0.38517
48 0.00078 -0.00012 -0.00863 -0.00353 -0.00156 0.01007
49 -0.09783 0.17928 -0.12404 -0.03373 0.04371 0.18063
50 -0.06141 0.16213 -0.10641 -0.05192 0.03224 0.24254
51 0.01026 -0.01890 0.01256 0.00218 -0.00462 -0.01141
52 -0.10077 0.14549 -0.43781 0.00789 0.03340 -0.06130
53 0.03256 -0.05923 0.14453 -0.01385 -0.00241 0.09646
54 0.00875 -0.01330 0.04239 0.00013 -0.00344 0.00097
43 44 45 46 47 48
Frequency 1539.87 1620.84 1640.11 1729.49 3001.43 3012.55
1 0.00033 0.00013 0.00013 -0.00152 -0.00242 0.00012
2 -0.00412 0.00067 -0.00052 0.00041 -0.00256 0.00002
3 -0.00006 -0.00000 -0.00002 0.00015 0.00023 0.00113
4 0.01232 0.00139 0.00419 -0.00441 -0.03688 -0.00847
5 0.00718 -0.00374 0.00122 0.00137 0.05193 0.00022
6 -0.00124 -0.00015 -0.00041 0.00050 0.00340 -0.08818
7 -0.02424 0.02762 -0.02313 0.15368 -0.00237 -0.00014
8 -0.01482 -0.01312 0.01023 -0.16282 0.00239 0.00000
9 0.00242 -0.00301 0.00246 -0.01708 0.00024 -0.00146
10 -0.00001 -0.02134 0.00720 -0.09881 0.00140 -0.00003
11 0.00230 0.01641 -0.00738 0.10496 -0.00134 0.00001
12 -0.00003 0.00240 -0.00088 0.01148 -0.00015 -0.00020
13 0.08461 0.02677 0.08615 -0.01067 0.00012 0.00000
14 0.03057 -0.10741 0.01190 0.03641 0.00102 0.00000
15 -0.00847 -0.00293 -0.00864 0.00116 -0.00001 -0.00002
16 -0.02653 0.03194 -0.11295 -0.01063 0.00060 0.00002
17 -0.07914 0.08336 -0.06007 -0.02548 0.00056 -0.00003
18 0.00261 -0.00300 0.01123 0.00110 -0.00006 0.00001
19 -0.09254 0.03122 0.12233 0.00457 -0.00096 0.00001
20 0.05717 -0.07871 -0.00033 0.00979 -0.00227 0.00001
21 0.00954 -0.00364 -0.01212 -0.00059 0.00009 0.00000
22 0.07259 -0.03410 -0.05741 -0.00272 -0.00202 0.00004
23 0.00801 0.15533 -0.01057 -0.01483 -0.00025 0.00001
24 -0.00728 0.00387 0.00553 0.00022 0.00020 -0.00003
25 -0.05161 -0.00272 0.10250 0.01377 0.00072 -0.00001
26 -0.08270 -0.09633 0.05059 0.01617 0.00038 0.00002
27 0.00544 0.00014 -0.01007 -0.00128 -0.00008 0.00016
28 -0.06131 -0.06725 -0.12838 -0.01119 -0.00162 0.00003
29 0.05067 0.06393 0.00782 -0.00989 -0.00473 0.00003
30 0.00636 0.00692 0.01287 0.00119 0.00016 0.00028
31 0.05448 -0.01559 0.02208 -0.08330 -0.00308 -0.00087
32 0.01516 -0.00528 0.00573 -0.02063 0.02537 -0.00023
33 -0.00553 0.00177 -0.00251 0.00988 0.00033 -0.00955
34 -0.08434 -0.00901 -0.01897 0.01616 0.18054 -0.18943
35 0.01352 0.01855 -0.01015 0.06152 -0.30062 0.32544
36 -0.03437 -0.01623 0.00001 -0.03575 -0.58281 0.56069
37 -0.07566 -0.00597 -0.01830 0.02290 0.29605 0.29177
38 0.01326 0.01806 -0.01007 0.06041 -0.31319 -0.32848
39 0.05042 0.01800 0.00342 0.03262 0.53918 0.49945
40 0.22230 -0.11276 0.09175 0.03830 -0.00091 -0.00030
41 0.16088 -0.05433 0.15093 0.01535 -0.00095 0.00037
42 -0.02491 0.01098 -0.00757 -0.00470 0.00004 -0.00008
43 0.31717 -0.07121 -0.13537 0.01666 0.00580 -0.00004
44 -0.05824 -0.05688 0.07870 0.00638 0.02069 -0.00008
45 -0.03179 0.00912 0.01218 -0.00191 -0.00025 -0.00022
46 0.07161 0.06487 -0.06324 -0.00800 0.01822 -0.00046
47 0.03795 -0.23917 -0.01920 0.01194 0.00383 -0.00015
48 -0.01419 -0.00636 0.00747 0.00219 -0.00125 -0.00046
49 0.24110 0.11578 -0.07186 -0.01794 0.00169 0.00035
50 0.19742 0.00783 -0.12416 -0.01627 -0.00149 -0.00031
51 -0.02616 -0.01510 0.00584 0.00238 -0.00016 -0.00005
52 0.30842 0.16269 0.17326 0.00545 0.01420 -0.00033
53 -0.04829 0.00533 -0.07752 -0.01952 0.04678 -0.00023
54 -0.03193 -0.01555 -0.01649 -0.00029 -0.00135 -0.00303
49 50 51 52 53 54
Frequency 3166.27 3178.52 3191.05 3203.66 3223.16 3660.37
1 0.00002 -0.00000 -0.00013 0.00005 0.00002 0.02158
2 -0.00009 -0.00009 -0.00014 0.00008 -0.00033 -0.05524
3 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00256
4 -0.00030 -0.00042 -0.00043 0.00216 -0.00101 0.00311
5 0.00039 0.00058 0.00087 -0.00196 0.00147 -0.00219
6 -0.00001 0.00001 0.00008 -0.00025 0.00009 -0.00033
7 -0.00025 -0.00014 0.00041 0.00032 -0.00067 -0.00214
8 0.00019 0.00062 0.00032 -0.00004 0.00154 0.00142
9 0.00002 0.00002 -0.00004 -0.00003 0.00008 0.00022
10 0.00012 -0.00012 0.00001 0.00024 0.00033 0.00113
11 -0.00005 -0.00021 0.00000 -0.00043 -0.00084 -0.00070
12 -0.00001 0.00001 -0.00000 -0.00003 -0.00004 -0.00012
13 0.00058 0.00059 0.00202 -0.00063 0.00057 0.00061
14 -0.00001 -0.00102 0.00032 0.00035 -0.00114 -0.00036
15 -0.00006 -0.00006 -0.00020 0.00006 -0.00006 -0.00006
16 0.00739 -0.01800 0.03439 -0.01567 -0.03941 -0.00010
17 -0.00891 0.01972 -0.03399 0.01615 0.03908 -0.00024
18 -0.00075 0.00183 -0.00349 0.00159 0.00400 0.00001
19 0.01184 -0.01246 -0.00889 -0.00910 0.00851 -0.00020
20 0.03754 -0.04631 -0.02745 -0.03758 0.02421 -0.00005
21 -0.00113 0.00118 0.00085 0.00085 -0.00082 0.00002
22 -0.05327 0.00406 -0.02265 -0.05382 -0.00864 0.00020
23 -0.01335 0.00315 -0.00586 -0.01314 -0.00288 0.00007
24 0.00530 -0.00039 0.00226 0.00536 0.00085 -0.00002
25 0.02817 0.03172 -0.02617 -0.01078 -0.02554 0.00011
26 -0.02792 -0.03466 0.02660 0.01359 0.02596 -0.00018
27 -0.00286 -0.00324 0.00265 0.00109 0.00261 -0.00001
28 0.00301 0.00880 0.01326 -0.00967 0.01032 -0.00026
29 0.01476 0.03652 0.04560 -0.03478 0.03761 0.00019
30 -0.00029 -0.00083 -0.00126 0.00091 -0.00100 0.00003
31 -0.00002 0.00075 0.00122 -0.00055 -0.00029 -0.35961
32 0.00105 0.00038 0.00021 -0.00015 0.00394 0.89679
33 -0.00000 -0.00008 -0.00006 0.00008 0.00005 0.04312
34 0.00169 0.00261 0.00313 -0.01020 0.00587 -0.00845
35 -0.00247 -0.00364 -0.00490 0.01486 -0.00896 0.00387
36 -0.00470 -0.00728 -0.00926 0.02804 -0.01651 0.01485
37 0.00287 0.00426 0.00472 -0.01547 0.00912 -0.01108
38 -0.00284 -0.00404 -0.00476 0.01514 -0.00937 0.00405
39 0.00469 0.00702 0.00802 -0.02510 0.01513 -0.01266
40 -0.09836 0.21927 -0.37863 0.19099 0.45278 -0.00227
41 0.10245 -0.22619 0.38661 -0.19661 -0.46262 0.00162
42 0.01019 -0.02269 0.03899 -0.01969 -0.04653 0.00021
43 -0.12897 0.15203 0.08664 0.11913 -0.08469 0.00032
44 -0.44682 0.53693 0.29725 0.42742 -0.28640 0.00103
45 0.01251 -0.01455 -0.00880 -0.01135 0.00864 -0.00005
46 0.62747 -0.05142 0.24105 0.61956 0.10377 -0.00138
47 0.15710 -0.01611 0.05950 0.15428 0.02880 -0.00053
48 -0.06278 0.00456 -0.02386 -0.06268 -0.01078 0.00033
49 -0.32581 -0.37892 0.28132 0.13270 0.29423 -0.00055
50 0.33854 0.39664 -0.29436 -0.14438 -0.30622 0.00083
51 0.03333 0.03920 -0.02821 -0.01378 -0.03121 0.00018
52 -0.04727 -0.11555 -0.14264 0.11353 -0.12328 0.00067
53 -0.17642 -0.42705 -0.51411 0.41744 -0.43905 0.00077
54 0.00449 0.01092 0.01362 -0.01133 0.01283 -0.00011
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -82.287 || 0.092 0.113 -0.002
2 -60.317 || -0.123 0.080 -0.045
3 13.199 || 0.025 0.012 0.124
4 20.278 || -0.006 -0.128 -0.115
5 27.227 || 0.022 -0.128 0.080
6 47.925 || -0.021 -0.068 0.042
7 66.766 || -0.023 0.057 -0.048
8 114.950 || -0.071 0.031 -0.299
9 169.026 || 0.095 -0.101 -0.028
10 174.398 || -0.016 -0.013 0.285
11 325.977 || -0.052 0.088 0.033
12 334.200 || -0.774 -0.291 0.079
13 410.647 || 0.023 -0.152 -0.411
14 419.252 || 0.091 -0.039 0.443
15 475.271 || 0.014 -0.030 1.052
16 477.409 || -0.402 -0.099 0.025
17 587.491 || 0.109 -0.051 0.813
18 635.429 || -0.209 0.132 0.019
19 686.706 || 0.119 0.284 0.029
20 704.530 || -0.012 -0.023 0.912
21 775.452 || 0.007 0.014 0.907
22 818.152 || 0.389 -0.167 -0.008
23 864.197 || 0.003 -0.001 0.086
24 948.033 || 0.085 -0.009 0.143
25 991.447 || -1.432 -0.617 0.127
26 999.767 || -0.255 -0.038 0.119
27 1013.250 || 0.098 0.029 -0.081
28 1023.549 || -0.623 -0.211 0.060
29 1027.507 || -0.036 0.061 -0.039
30 1069.372 || 0.247 0.152 -0.050
31 1118.851 || -1.390 -0.267 0.122
32 1124.321 || 1.155 0.202 -0.112
33 1187.049 || 0.128 0.012 -0.015
34 1203.451 || 0.297 0.224 -0.028
35 1246.891 || 0.896 0.512 -0.086
36 1261.408 || 0.027 0.024 0.176
37 1317.271 || -1.734 -0.919 0.170
38 1340.276 || -0.968 -0.216 0.093
39 1362.334 || 0.230 0.437 -0.023
40 1442.694 || -1.413 0.245 0.141
41 1492.867 || -0.258 -0.296 0.021
42 1496.726 || 0.027 0.865 0.000
43 1539.870 || 0.407 0.120 -0.040
44 1620.842 || 0.497 -0.464 -0.050
45 1640.114 || -0.622 0.046 0.066
46 1729.487 || 1.729 -0.970 -0.181
47 3001.427 || -0.739 -0.356 0.066
48 3012.553 || -0.062 0.007 -0.633
49 3166.270 || 0.007 0.004 -0.003
50 3178.521 || 0.107 -0.088 -0.012
51 3191.046 || -0.232 -0.130 0.022
52 3203.658 || 0.021 -0.021 0.003
53 3223.159 || 0.372 -0.242 -0.035
54 3660.370 || 0.421 1.125 -0.036
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -82.287 || 0.000915 0.021 0.892 0.392
2 -60.317 || 0.001026 0.024 1.000 0.440
3 13.199 || 0.000706 0.016 0.688 0.303
4 20.278 || 0.001278 0.029 1.246 0.548
5 27.227 || 0.001012 0.023 0.986 0.434
6 47.925 || 0.000295 0.007 0.287 0.126
7 66.766 || 0.000264 0.006 0.257 0.113
8 114.950 || 0.004139 0.095 4.035 1.775
9 169.026 || 0.000870 0.020 0.848 0.373
10 174.398 || 0.003539 0.082 3.450 1.517
11 325.977 || 0.000502 0.012 0.489 0.215
12 334.200 || 0.029891 0.690 29.140 12.815
13 410.647 || 0.008348 0.193 8.138 3.579
14 419.252 || 0.008945 0.206 8.720 3.835
15 475.271 || 0.048002 1.107 46.795 20.579
16 477.409 || 0.007464 0.172 7.276 3.200
17 587.491 || 0.029263 0.675 28.527 12.546
18 635.429 || 0.002664 0.061 2.597 1.142
19 686.706 || 0.004147 0.096 4.043 1.778
20 704.530 || 0.036100 0.833 35.192 15.477
21 775.452 || 0.035705 0.824 34.807 15.307
22 818.152 || 0.007765 0.179 7.570 3.329
23 864.197 || 0.000318 0.007 0.310 0.136
24 948.033 || 0.001201 0.028 1.170 0.515
25 991.447 || 0.106111 2.448 103.442 45.491
26 999.767 || 0.003497 0.081 3.409 1.499
27 1013.250 || 0.000740 0.017 0.721 0.317
28 1023.549 || 0.018938 0.437 18.462 8.119
29 1027.507 || 0.000285 0.007 0.278 0.122
30 1069.372 || 0.003749 0.086 3.654 1.607
31 1118.851 || 0.087510 2.019 85.309 37.517
32 1124.321 || 0.060095 1.386 58.583 25.764
33 1187.049 || 0.000732 0.017 0.714 0.314
34 1203.451 || 0.006031 0.139 5.879 2.585
35 1246.891 || 0.046491 1.073 45.322 19.932
36 1261.408 || 0.001403 0.032 1.368 0.602
37 1317.271 || 0.168137 3.879 163.908 72.083
38 1340.276 || 0.042983 0.992 41.902 18.427
39 1362.334 || 0.010584 0.244 10.318 4.538
40 1442.694 || 0.089970 2.076 87.708 38.572
41 1492.867 || 0.006704 0.155 6.535 2.874
42 1496.726 || 0.032498 0.750 31.680 13.932
43 1539.870 || 0.007868 0.182 7.670 3.373
44 1620.842 || 0.020110 0.464 19.604 8.622
45 1640.114 || 0.017040 0.393 16.612 7.305
46 1729.487 || 0.171747 3.962 167.428 73.631
47 3001.427 || 0.029351 0.677 28.613 12.583
48 3012.553 || 0.017534 0.405 17.093 7.517
49 3166.270 || 0.000003 0.000 0.003 0.001
50 3178.521 || 0.000836 0.019 0.815 0.358
51 3191.046 || 0.003089 0.071 3.012 1.324
52 3203.658 || 0.000039 0.001 0.038 0.017
53 3223.159 || 0.008598 0.198 8.381 3.686
54 3660.370 || 0.062542 1.443 60.969 26.813
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.2044D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.58223D+01
2 -6.71387D+00 3.31105D+01
3 -2.39357D+00 8.98094D-01 2.71642D+00
4 -1.69320D+01 1.66349D+00 1.26446D+00 4.30194D+01
5 -2.31187D+00 -6.61682D+00 2.14653D-01 -5.20460D+00 3.99502D+01
6 1.21718D+00 -1.80685D-01 -4.61813D+00 -1.42328D-02 4.81972D-01 4.46507D+01
7 -2.84345D+00 -2.24806D+00 2.48700D-01 -8.07955D+00 -2.09110D+00 2.93816D-02 5.81279D+01
8 -4.75803D-01 -1.10303D+00 6.34585D-02 -4.17694D+00 -1.08129D+01 4.07441D-01 -1.55068D+01 5.85330D+01
9 2.94285D-01 2.07627D-01 6.38198D-02 -6.56335D-02 8.65302D-02 -7.51702D+00 -4.27668D+00 1.96722D+00 1.88863D+01
10 4.73772D-01 -1.16407D+00 -3.67255D-02 -2.27176D-01 1.41491D+00 2.37939D-01 -2.63785D+01 2.05461D+01 2.31063D+00 2.65565D+01
11 3.82866D-01 -1.88785D-01 -4.76205D-02 2.28791D+00 -4.38827D+00 -2.86061D-01 1.97007D+01 -2.94122D+01 -2.15982D+00 -2.05269D+01
12 -2.31471D-02 1.27277D-01 1.31698D-01 2.56767D-01 -1.40992D-01 1.91179D+00 2.54044D+00 -2.44481D+00 -5.29421D+00 -2.68764D+00
13 5.78365D-02 -7.00677D-02 1.17959D-02 -3.70109D-01 -8.18174D-01 1.61264D-01 -1.39321D+01 -3.29460D+00 7.62588D-01 -4.44641D+00
14 -4.02181D-01 -3.55626D-01 3.65426D-02 -2.06183D+00 2.04983D-01 1.97179D-01 -2.75834D+00 -1.05940D+01 2.58147D-01 2.69800D+00
15 2.09426D-03 7.28087D-03 1.30232D-01 1.76069D-01 1.23589D-01 1.16394D+00 7.26597D-01 3.07362D-01 -6.35587D+00 6.28813D-01
16 -3.07190D-02 -1.79465D-01 1.25161D-02 -6.91923D-01 2.54279D-01 9.55347D-02 -1.82674D+00 -2.89263D+00 2.11109D-01 9.36659D-02
17 1.60569D-01 -2.95651D-03 -9.97711D-03 -3.89498D-01 1.88014D-02 4.78799D-02 -2.42055D+00 1.62974D-01 2.46872D-01 3.33667D-01
18 6.44646D-03 2.69938D-02 2.59580D-02 1.00201D-01 -1.70141D-02 1.17484D-01 1.97361D-01 3.08177D-01 1.62132D-01 1.64842D-03
19 -4.23172D-02 3.92989D-02 5.42500D-03 6.49126D-02 -8.07734D-02 -4.18110D-03 7.08332D-01 -3.28195D-01 6.65718D-04 -3.15820D-02
20 -6.88099D-02 4.87876D-02 2.96200D-03 2.68476D-02 1.57061D-01 2.16536D-04 -1.69189D-01 -5.87640D-01 1.36434D-02 2.56119D-01
21 1.84180D-03 -7.31504D-04 -1.71151D-02 -1.01414D-02 1.55251D-02 -5.25068D-02 -3.37294D-02 8.99368D-02 6.05987D-01 5.04134D-02
22 -4.82070D-02 5.54005D-02 8.45920D-04 2.23803D-01 1.09261D-01 -1.46820D-02 1.49324D-01 1.80201D-01 -5.75240D-03 5.96802D-02
23 -4.24998D-02 1.39960D-02 5.30374D-04 -9.44631D-03 -2.66142D-02 5.67449D-03 1.80222D-02 -2.29005D-01 -1.27899D-03 2.56226D-01
24 6.15747D-03 -1.92698D-02 2.58533D-03 -4.46379D-02 -2.87698D-02 2.90545D-02 -4.31462D-02 -4.02132D-02 -8.19410D-02 -2.57027D-02
25 5.04203D-02 -7.87301D-03 -2.30623D-03 -1.79100D-02 9.71188D-02 -2.73099D-03 3.54890D-01 4.94645D-01 5.16504D-02 -3.46233D-01
26 -2.30257D-03 5.56173D-02 3.68206D-03 -8.17044D-03 7.37637D-03 8.21581D-03 4.55912D-01 -2.01221D-01 -4.62831D-02 -2.44887D-02
27 -4.50309D-03 1.66729D-02 1.41912D-02 4.38286D-02 -1.41028D-03 -1.74423D-01 8.21865D-02 -6.60278D-02 6.77234D-01 4.75855D-03
28 3.74061D-02 4.64090D-02 5.30477D-03 -3.09618D-01 -3.55549D-01 3.16162D-02 -2.41772D+00 1.88196D+00 2.54054D-01 -4.08507D-01
29 3.40325D-03 -1.06743D-01 -5.77442D-03 7.17698D-02 6.93633D-02 -1.14816D-02 9.79496D-01 1.16339D+00 -9.76714D-02 -6.38233D-01
30 -4.66251D-03 -2.00462D-05 6.42982D-03 4.08895D-02 5.27261D-02 -1.48509D-01 2.82152D-01 -1.91754D-01 -1.41342D-01 7.44086D-02
31 -2.09345D+01 2.43871D+01 2.23498D+00 -8.64613D+00 1.18855D+01 8.99387D-01 -2.53462D+00 1.25157D+00 4.52558D-01 1.31725D+00
32 3.59565D+01 -1.05757D+02 -4.39346D+00 2.81659D+00 7.76513D-01 -3.09060D-01 -4.63204D+00 2.40028D+00 4.26942D-01 2.26604D+00
33 2.31269D+00 -3.27221D+00 -7.17167D-01 1.04677D+00 -1.18128D+00 -1.06672D+00 2.84198D-01 -9.53837D-02 1.13978D+00 -3.21255D-01
34 -7.06814D+00 4.66499D+00 6.79469D+00 -1.64399D+01 6.55745D+00 1.32158D+01 1.31753D+00 4.48522D-01 -2.56669D+00 2.28961D-01
35 1.75576D-01 1.14648D+00 5.90994D-01 7.89512D+00 -2.89564D+01 -2.89239D+01 3.22183D+00 -4.06289D+00 -8.65724D+00 -3.56361D-01
36 2.71976D+00 3.73478D-02 1.58373D+00 1.44897D+01 -2.78376D+01 -6.41485D+01 4.17612D-01 -4.86969D-01 3.63654D-01 -5.12780D-01
37 -8.56625D+00 4.64238D+00 -4.66956D+00 -2.35992D+01 1.22215D+01 -2.10654D+01 1.63497D+00 5.18649D-01 2.45956D+00 2.39772D-01
38 7.25048D-02 1.16534D+00 -6.49714D-01 1.37888D+01 -2.97011D+01 2.71518D+01 4.91814D+00 -4.23624D+00 7.74149D+00 -5.69258D-01
39 -6.42884D-01 -9.88472D-01 3.06472D+00 -2.23421D+01 2.64112D+01 -5.61825D+01 -7.26805D-01 4.26285D-01 9.49272D-02 4.54215D-01
40 -5.27465D-03 1.35287D-01 -3.06519D-03 1.47359D-02 2.87024D-01 1.92365D-02 3.28593D-01 -3.36605D-01 -8.94186D-02 -2.47855D-01
41 -9.33268D-04 -1.10725D-03 -3.29338D-03 -1.46790D-01 -9.09828D-02 6.81589D-03 8.95552D-01 -7.56662D-01 -1.09487D-01 -3.65857D-01
42 1.66802D-03 -1.87364D-02 9.30377D-03 9.63705D-04 -6.21302D-02 8.33256D-02 -3.65210D-01 1.81946D-01 -1.00568D+00 1.27195D-02
43 -3.43561D-02 -3.04450D-02 -4.08658D-03 4.47953D-02 1.20694D-01 -1.27086D-03 4.16958D-01 -8.51452D-01 2.66765D-03 -1.68486D-01
44 -6.55527D-02 -5.94316D-02 1.13243D-03 3.73651D-01 1.02472D-01 -2.88886D-02 5.09555D-01 -6.00567D-02 -4.30819D-02 2.07173D-03
45 -5.97732D-03 -6.30477D-03 -2.34232D-02 -4.95963D-02 -2.55796D-02 -4.60123D-03 -1.36185D-01 1.48849D-01 6.84562D-02 3.98721D-02
46 -8.57302D-02 2.80157D-02 -9.75598D-04 5.92782D-01 3.33268D-01 -2.69031D-02 3.53838D-01 2.01186D-01 -1.97556D-02 3.76235D-01
47 -5.40760D-02 6.38831D-03 3.77629D-03 4.69419D-02 2.86922D-02 2.30226D-02 -2.39469D-02 1.21873D-01 1.74151D-02 1.51989D-01
48 -9.30054D-03 -3.02993D-02 -9.62141D-03 -1.17732D-01 -6.71983D-02 1.23769D-01 -2.99821D-02 -1.13419D-01 -3.69792D-01 -1.25766D-01
49 -7.34019D-02 -4.26358D-02 9.16358D-03 7.09643D-02 2.32304D-01 3.65905D-02 2.46672D-01 5.04384D-01 5.91215D-02 -3.54445D-02
50 5.00797D-02 -3.35471D-02 -1.72859D-03 -3.01447D-01 -2.31867D-01 4.43160D-02 -2.99615D-01 -1.15782D-01 3.86224D-02 -3.43923D-01
51 1.48208D-02 -4.89129D-03 1.49265D-03 7.63285D-03 -3.01825D-02 -3.24506D-02 8.56860D-02 -1.41299D-01 1.58102D-01 -7.16105D-02
52 1.62480D-01 1.79728D-02 -1.65388D-02 -4.45226D-01 -1.50430D-01 1.52674D-01 4.89042D-01 -1.11433D-01 -8.90196D-02 -6.05153D-02
53 -7.94108D-02 2.14128D-01 8.00940D-03 3.36797D-01 -1.14083D-01 -2.83182D-02 4.51370D-02 -8.96640D-01 -1.27808D-02 -9.34852D-02
54 -3.99691D-03 -1.00089D-03 -1.00135D-01 1.23128D-01 3.85386D-02 6.48326D-01 -1.65028D-01 -3.32954D-02 -1.12900D+00 4.98614D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 2.92208D+01
12 2.31388D+00 2.16663D+00
13 1.86631D+00 5.67986D-01 5.12588D+01
14 1.08629D+00 -2.63600D-01 -2.08397D+00 5.64138D+01
15 -2.28429D-01 1.13717D+00 -3.98019D+00 3.11934D-01 1.23556D+01
16 -2.48524D-01 -1.93475D-02 -1.10954D+01 -9.80282D-01 5.52785D-01 5.99722D+01
17 -3.87925D-01 -2.42273D-02 -5.25644D+00 -2.43127D+01 4.98292D-01 -2.90521D+00 5.71970D+01
18 1.77874D-02 7.17636D-03 5.55765D-01 3.63280D-02 -5.62108D+00 -4.86105D+00 3.25213D-01 1.23559D+01
19 2.22884D-01 -1.55472D-02 -3.98439D-01 -6.53687D+00 9.00953D-02 -2.69801D+01 -1.38602D+00 2.15550D+00 5.50330D+01
20 -4.09882D-02 -2.53799D-02 -2.84604D+00 3.01520D-01 2.85788D-01 -7.03225D+00 -1.24102D+01 6.95687D-01 2.17261D+00 6.11704D+01
21 -7.44775D-02 -4.83093D-02 1.50400D-01 7.77599D-01 6.45993D-01 2.10180D+00 7.43213D-02 -5.57559D+00 -4.45903D+00 -1.29854D-01
22 -2.12443D-01 -1.76571D-02 -2.21877D-01 1.08415D+00 -3.13436D-02 -4.43854D+00 5.34569D-01 5.09637D-01 -1.88227D+01 1.06872D+01
23 -5.96881D-02 -3.32160D-02 1.14479D+00 -4.29432D+00 -1.22175D-01 4.84185D+00 4.73072D+00 -4.77103D-01 4.97172D+00 -1.95219D+01
24 3.74867D-02 2.67359D-03 -5.51944D-02 -1.15208D-01 -5.88075D-01 6.15580D-01 2.79974D-02 4.99766D-01 1.38116D+00 -1.12716D+00
25 7.30104D-02 7.18312D-03 -4.16674D+00 4.22832D+00 4.99359D-01 -2.82007D+00 -2.70773D+00 2.29147D-01 4.83720D+00 6.54104D-01
26 1.25300D-01 4.02062D-03 5.56166D-01 4.19164D+00 -5.25849D-02 -2.56890D+00 -2.53202D+00 2.49104D-01 4.24355D+00 -4.18586D+00
27 1.32444D-02 -1.14932D-01 5.69147D-01 -5.09473D-01 6.90731D-01 1.42295D-01 2.06848D-01 -4.95101D-01 -4.43162D-01 3.08369D-04
28 1.00881D-02 5.20873D-02 -1.71793D+01 5.04636D+00 1.17981D+00 4.55645D+00 4.34085D+00 -3.91893D-01 -4.38936D+00 1.26167D+00
29 3.10941D-02 7.06966D-02 9.45379D+00 -1.90409D+01 -9.67965D-01 3.55217D-01 -4.63404D+00 -3.82051D-02 1.18711D+00 -3.05810D-01
30 -1.28141D-02 2.37676D-01 1.19556D+00 -4.82395D-01 -5.44791D+00 -4.09208D-01 -5.09401D-01 6.52539D-01 3.53654D-01 -1.37966D-01
31 6.92900D-01 -3.36433D-01 4.03667D-01 3.64252D-01 -2.39525D-02 3.37687D-01 3.81342D-01 -3.17073D-02 -1.90518D-02 -5.44778D-02
32 -9.00623D-01 -1.70790D-01 1.13575D+00 -4.78143D-01 -1.30284D-01 -3.54934D-01 -1.83493D-01 4.65082D-02 -1.73825D-01 1.04813D-01
33 -2.09718D-02 -1.46848D+00 -2.17522D-02 -4.59565D-02 1.19997D-01 1.11013D-02 -3.11232D-02 -2.00770D-02 3.37171D-03 -5.30065D-02
34 -5.41523D-01 2.92407D-01 -2.08008D-01 -2.63347D-03 3.23187D-01 3.91364D-01 4.97678D-01 -1.72692D-02 -1.65852D-01 -4.98830D-02
35 -1.02763D+00 1.11762D+00 -3.24862D-01 -2.40442D-01 8.33023D-01 -1.83534D-01 -1.81354D-01 1.44409D-01 1.26159D-01 9.87950D-02
36 4.11229D-01 -1.63069D-01 -1.37853D-01 -4.11222D-01 -4.19047D-02 -2.23002D-01 -2.25161D-01 2.70992D-02 1.63247D-01 1.02965D-01
37 -6.16078D-01 -5.35407D-01 -2.11946D-01 9.07921D-02 -3.00108D-01 4.36046D-01 5.39182D-01 -7.06463D-02 -1.75736D-01 -7.00862D-02
38 -1.00619D+00 -9.53236D-01 -4.91321D-01 -2.40681D-01 -7.57943D-01 -1.88512D-01 -1.72007D-01 -7.26359D-02 1.39694D-01 1.03246D-01
39 -3.45943D-01 -1.95161D-01 1.69509D-01 4.11313D-01 -2.68910D-02 1.74876D-01 1.88116D-01 -1.62893D-02 -1.14674D-01 -1.01681D-01
40 -2.71507D-01 -2.14262D-02 3.06803D+00 -7.79063D-01 -1.84492D-01 -5.60381D+01 3.98263D+01 4.50864D+00 -4.73790D+00 6.31487D+00
41 9.92681D-01 7.14874D-02 6.17755D+00 -5.66191D+00 -6.38452D-01 3.98361D+01 -5.77052D+01 -4.03996D+00 -1.40511D+00 2.87193D+00
42 2.96308D-02 -5.69086D-02 -2.21853D-01 -2.58321D-01 1.15565D+00 4.43171D+00 -4.02473D+00 -1.19977D+01 9.01715D-01 -5.37306D-01
43 1.83532D-01 -9.75292D-03 -1.55989D+00 -4.81069D-01 3.81248D-01 -1.26373D+00 -9.03382D+00 2.23074D-01 -2.31271D+01 -2.06536D+01
44 -1.74976D-01 1.86745D-02 -7.98170D-02 -9.69067D-02 5.30449D-03 -8.23831D-01 -1.57210D+00 1.01737D-01 -2.08436D+01 -9.01929D+01
45 -3.32202D-02 2.86783D-02 3.74829D-01 1.29531D-01 2.16645D+00 3.65988D-01 9.59583D-01 9.50630D-01 1.07334D+00 1.94117D+00
46 -5.89610D-01 -8.88192D-02 4.85778D-01 3.30243D-01 -6.57538D-02 -1.03305D+00 2.25561D-01 3.21639D-01 -5.48604D+00 -1.96678D+00
47 -1.69544D-01 -2.19142D-02 1.93628D-01 -1.16158D-01 -2.41057D-02 8.58353D-01 -9.41083D-01 -8.25659D-02 6.22971D+00 2.93921D+00
48 1.46547D-01 7.87037D-02 -2.01488D-01 -6.70731D-02 -2.41848D-01 4.04019D-01 9.72708D-02 2.04948D+00 9.04404D-01 3.56441D-02
49 -2.99281D-01 -7.96200D-02 -1.31511D+00 -1.74079D-01 3.41047D-01 2.63250D-01 -2.47034D-01 -5.27031D-02 -5.39573D-01 -8.14498D-01
50 3.29367D-01 4.32735D-02 -7.49414D-01 -4.64674D-01 6.27907D-02 -1.87764D-01 4.43997D-01 2.86158D-02 -3.34302D-03 -1.45171D+00
51 8.93802D-02 -6.45446D-02 3.12625D-01 -9.72662D-02 2.07075D+00 -1.06522D-01 7.90427D-02 -2.45813D-01 3.39327D-01 1.23749D-01
52 -8.83334D-02 -5.68988D-02 3.38110D+00 5.52348D+00 -2.69574D-01 -8.86804D-01 1.00386D+00 2.81060D-01 -1.42878D-01 1.40672D-01
53 3.29477D-01 2.99948D-02 -2.16697D+00 -5.51526D+00 2.04809D-01 4.57289D-01 -1.00354D+00 -3.87333D-02 2.44339D-01 5.49831D-01
54 -1.21542D-02 1.41348D-01 -3.73073D-01 -3.92434D-01 6.41213D-01 3.21511D-01 -7.44888D-02 1.88819D+00 -3.75533D-02 -4.42674D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.17600D+01
22 1.38117D+00 6.07607D+01
23 -5.27601D-01 1.65763D+00 5.56838D+01
24 -5.44721D+00 -4.94798D+00 -6.80143D-02 1.20936D+01
25 -4.18194D-01 -1.21848D+01 -1.46753D+00 6.82530D-01 5.76394D+01
26 -4.51120D-01 -6.97914D+00 -2.61764D+01 6.56242D-01 -3.56325D+00 5.83673D+01
27 6.47897D-01 7.22884D-01 4.56649D-02 -5.37364D+00 -4.72971D+00 3.91342D-01 1.16393D+01
28 3.87688D-01 -3.87265D-02 -7.44771D+00 3.91792D-02 -2.64204D+01 -8.74753D-01 2.09166D+00 5.55281D+01
29 -1.22428D-01 -3.07334D+00 1.31069D-01 3.07020D-01 -6.64289D+00 -1.19498D+01 6.72311D-01 2.18150D+00 6.07084D+01
30 -5.03003D-01 8.10381D-02 8.41881D-01 5.63082D-01 2.10306D+00 4.68487D-02 -5.53812D+00 -4.45324D+00 -1.35476D-01 1.20559D+01
31 1.33360D-02 -3.04801D-02 1.50071D-01 5.27349D-03 2.64791D-01 2.16792D-03 -2.94914D-02 -5.27392D-02 -3.14322D-02 8.56088D-03
32 6.89827D-03 3.64642D-01 4.36941D-02 -7.17239D-02 4.10315D-01 -1.38066D-01 3.79803D-03 -3.11872D-01 3.33957D-01 3.88568D-02
33 -2.47178D-03 -3.62849D-02 -7.02328D-02 4.77224D-03 -6.21741D-02 3.35937D-02 2.03201D-02 4.13887D-02 8.54624D-03 3.00748D-02
34 -8.61193D-03 -9.29165D-02 -3.21449D-02 2.57444D-02 1.23169D-01 1.32523D-01 -1.40034D-01 -1.84710D-01 -2.43414D-01 -9.16729D-02
35 -7.90343D-02 1.19345D-01 -9.99117D-02 -1.68106D-02 -1.90181D-01 -6.78214D-02 6.33614D-02 1.54895D-02 1.73187D-01 2.93916D-02
36 4.65663D-03 5.26171D-02 -1.19079D-01 -8.55256D-03 -3.57526D-01 -2.58000D-02 1.45216D-01 1.81325D-01 -1.53099D-01 1.69092D-01
37 4.51566D-02 -1.18799D-01 -3.82675D-02 3.08532D-03 2.27915D-01 1.39790D-01 1.05150D-01 -1.77514D-01 -2.03947D-01 1.21659D-01
38 2.16377D-02 9.29590D-02 -8.69217D-02 -3.90324D-02 -2.04498D-01 -5.42179D-02 8.79503D-02 -2.79126D-03 1.58149D-01 -3.32079D-02
39 1.52370D-02 -7.97746D-02 1.44278D-01 -5.65674D-03 3.37534D-01 -3.84522D-03 3.69701D-02 -1.19874D-01 1.66152D-01 1.67257D-01
40 6.58265D-01 -1.22418D+00 1.98883D-01 3.45840D-01 3.77029D-02 -4.23595D-01 -3.20801D-02 -1.01817D+00 -5.05426D-01 3.08293D-01
41 1.07631D-01 -7.89805D-01 -7.19483D-01 4.61473D-02 -2.24612D-01 4.11537D-01 6.73054D-02 1.89941D-01 -1.54025D+00 -4.74309D-02
42 1.23326D+00 3.83468D-01 -2.03631D-01 2.18341D+00 -8.27669D-02 9.72273D-02 -2.96722D-01 4.11780D-01 5.80769D-02 1.72509D+00
43 1.23071D+00 3.11409D+00 6.10312D+00 -2.26651D-01 -1.10642D+00 9.56535D-01 3.11856D-01 -2.29996D-01 2.11471D-01 2.98538D-02
44 1.94676D+00 -2.08026D+00 -5.96232D+00 2.09875D-01 4.29347D-01 -8.38824D-01 2.00154D-02 2.49084D-01 7.38603D-01 -5.49380D-02
45 -1.09727D+01 -2.73881D-01 -4.47145D-01 9.28532D-01 3.76417D-01 -1.71355D-01 2.03114D+00 -8.69203D-02 -3.43208D-02 -2.40704D-01
46 6.95974D-01 -9.05381D+01 -1.81618D+01 7.89945D+00 -1.81896D+00 -6.07580D-01 3.10243D-01 -8.06212D-01 1.75163D-01 3.18547D-01
47 -6.58915D-01 -1.82482D+01 -2.21920D+01 1.81951D+00 -8.66674D+00 -8.03107D-01 9.30697D-01 -5.79285D-01 -1.33373D+00 6.07088D-03
48 1.06985D+00 7.84095D+00 1.82181D+00 -1.19869D+01 4.03836D-01 3.14213D-01 1.11402D+00 3.77981D-01 -8.90735D-02 2.06614D+00
49 2.69928D-01 2.71285D+00 -1.35185D+00 -1.73772D-01 -5.47125D+01 3.91568D+01 4.48147D+00 -5.58037D+00 6.99897D+00 6.50274D-01
50 -4.82057D-02 6.56740D+00 -5.69121D+00 -6.65786D-01 3.94585D+01 -5.82415D+01 -3.96451D+00 -1.00760D+00 2.51693D+00 5.45751D-02
51 2.02455D+00 -2.15379D-01 -1.74193D-01 8.98628D-01 4.41343D+00 -3.98332D+00 -1.10311D+01 8.99121D-01 -6.88176D-01 7.55596D-01
52 -7.22203D-03 -1.60765D+00 -5.18943D-01 3.85568D-01 -1.26252D+00 -9.09628D+00 2.39810D-01 -2.26644D+01 -1.94439D+01 1.15819D+00
53 -5.29902D-02 1.05050D-01 -6.42085D-01 -1.55433D-02 -5.36095D-01 -1.44742D+00 1.20236D-01 -1.96003D+01 -9.09510D+01 1.83673D+00
54 -2.94277D-01 3.49076D-01 2.23786D-01 2.11710D+00 4.20681D-01 9.42010D-01 1.22521D+00 1.03798D+00 1.83245D+00 -1.07955D+01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.21302D+02
32 -1.45770D+02 4.17618D+02
33 -1.25040D+01 1.78017D+01 9.95723D+00
34 -3.52944D+00 -2.13049D+00 4.46512D+00 8.03982D+01
35 -4.37473D-01 -6.30529D-01 -3.90482D-01 -3.30495D+01 1.04724D+02
36 -1.13124D+00 2.01580D+00 -1.30315D+00 -6.10630D+01 1.06648D+02 2.39879D+02
37 -4.08207D+00 -2.41531D+00 -4.03015D+00 4.67124D+00 -2.75184D+00 2.90774D+00 1.10174D+02
38 -4.20871D-01 -5.86370D-01 5.18918D-01 -5.25822D+00 9.01599D+00 -1.24151D+01 -5.47205D+01 1.07600D+02
39 1.67053D+00 -1.60059D+00 -7.31233D-01 -8.81300D+00 1.35674D+01 -2.43827D+01 8.62327D+01 -9.95644D+01 2.07265D+02
40 -1.93900D-01 -2.81356D-01 -2.27077D-02 4.06141D-03 1.04483D-01 -1.70836D-02 -3.48289D-02 4.15818D-02 2.16443D-02 2.03888D+02
41 -4.81748D-01 -3.61777D-01 6.92834D-02 -1.58833D-02 5.83622D-02 1.64155D-01 -3.68377D-02 7.17669D-02 -2.03311D-01 -1.50630D+02
42 4.56150D-02 -5.13105D-02 -3.66338D-02 8.23023D-02 7.23066D-02 -1.29972D-02 -8.56207D-03 -5.52443D-02 -3.43148D-02 -1.81822D+01
43 -5.47732D-02 1.88442D-01 -1.19381D-02 -1.38390D-01 6.29311D-02 6.67792D-02 -1.34101D-01 9.30449D-02 -6.41106D-02 7.28414D-01
44 -2.64604D-02 -1.56912D-01 3.34232D-03 -3.64159D-01 4.44104D-01 6.53849D-01 -4.92249D-01 4.17851D-01 -6.46390D-01 -5.62749D-01
45 5.56606D-02 -5.87979D-02 7.32899D-03 3.63777D-02 -1.38371D-01 -6.29438D-02 1.34205D-01 9.82539D-03 -1.00842D-02 -2.48078D-01
46 1.87989D-01 9.67370D-02 -9.51158D-02 -3.18394D-01 2.77565D-01 4.22279D-01 -4.51409D-01 2.72596D-01 -3.43683D-01 8.35101D-01
47 -1.68310D-02 -3.30354D-01 -2.84628D-02 -1.06986D-01 8.24573D-02 2.51086D-01 -1.60256D-01 8.21100D-02 -2.98331D-01 1.52119D+00
48 -1.07724D-01 6.24948D-02 5.67102D-03 1.25451D-01 -9.48103D-02 -1.77860D-01 -5.28942D-02 -1.06488D-01 6.08101D-02 -2.81459D-01
49 1.00821D-01 2.47663D-01 -7.40378D-02 -3.50698D-02 -1.72418D-01 -2.06920D-01 8.65751D-04 -1.78495D-01 1.78562D-01 1.50260D+00
50 -2.33245D-01 -1.97052D-01 3.28535D-02 1.20427D-02 -3.13306D-03 2.90155D-02 2.64650D-02 -4.78414D-02 -7.44047D-02 -1.74235D+00
51 -7.11882D-02 3.83647D-02 4.65879D-02 -1.50243D-01 1.50235D-02 3.94458D-02 6.10417D-02 1.05734D-01 -6.24718D-02 -4.85640D-01
52 -1.17375D-01 3.64677D-01 -3.12215D-02 -1.15206D+00 -1.64042D-01 -1.01883D-01 -1.11286D+00 -1.42620D-01 2.02825D-01 -1.69176D-01
53 -6.60300D-01 -3.19550D-01 6.33629D-02 -7.31413D-01 8.68689D-01 1.47243D+00 -1.02949D+00 9.26849D-01 -1.24552D+00 -1.74527D+00
54 1.39694D-02 -6.57392D-02 -1.73197D-02 2.21982D-02 -1.69436D-01 -5.60878D-01 2.34503D-02 2.26068D-01 -5.88128D-01 2.16345D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.11082D+02
42 1.56412D+01 2.88705D+01
43 7.73078D-01 -5.56610D-01 8.06936D+01
44 1.25955D+00 2.25356D-01 7.83327D+01 3.33125D+02
45 -3.81879D-01 -4.19426D+00 -5.34443D+00 -7.59464D+00 2.63474D+01
46 -1.80254D+00 -1.40670D-01 1.20549D+00 1.10863D+00 -3.85242D-01 3.35087D+02
47 -2.55339D-01 -7.42389D-03 -3.77146D-01 1.11369D+00 1.95553D-03 6.92452D+01 7.58463D+01
48 2.95410D-01 -1.72529D-01 -6.01684D-01 -2.58722D-01 -3.64353D+00 -3.10672D+01 -6.94353D+00 2.88500D+01
49 -1.68327D+00 -2.40714D-01 9.38765D-02 -1.69573D+00 4.32328D-02 1.33031D+00 4.36982D-01 -5.02280D-01 1.99716D+02
50 1.67996D+00 3.08891D-01 1.17288D+00 1.11347D-01 -1.79921D-01 -1.16325D+00 8.60561D-01 5.66097D-02 -1.47703D+02 2.13067D+02
51 4.37454D-01 -8.93165D-01 1.61216D-02 4.69369D-01 1.15915D-01 -5.46227D-01 5.45716D-02 -3.75521D+00 -1.78923D+01 1.53273D+01
52 1.67232D+00 1.03748D-01 2.32930D-01 7.84128D-01 -9.95609D-02 -9.53441D-03 -1.26580D+00 -3.79898D-02 8.06996D-01 7.79652D-01
53 5.63251D-01 2.09393D-01 6.76095D-01 2.37394D+00 -1.29816D-01 1.38862D+00 1.86655D-01 -1.41265D-01 -7.69128D-01 1.55426D+00
54 -3.95461D-01 5.39318D-01 -1.82832D-01 -3.73323D-01 -1.07627D+00 -3.76807D-02 3.37184D-02 -1.34098D-01 -3.89645D-01 -3.12059D-01
51 52 53 54
----- ----- ----- ----- -----
51 2.74064D+01
52 -4.97877D-01 8.09600D+01
53 1.63814D-01 7.64188D+01 3.36813D+02
54 -4.00684D+00 -5.63427D+00 -7.49134D+00 2.53441D+01
center of mass
--------------
x = -0.08145324 y = -0.00003223 z = 0.09135764
moments of inertia (a.u.)
------------------
747.487319453428 -583.044333042968 199.141966942502
-583.044333042968 2051.515777342564 55.368057690988
199.141966942502 55.368057690988 2748.530058546883
Rotational Constants
--------------------
A= 0.118988 cm-1 ( 0.171193 K)
B= 0.026480 cm-1 ( 0.038098 K)
C= 0.021747 cm-1 ( 0.031289 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 89.809 kcal/mol ( 0.143119 au)
Thermal correction to Energy = 95.199 kcal/mol ( 0.151710 au)
Thermal correction to Enthalpy = 95.792 kcal/mol ( 0.152654 au)
Total Entropy = 91.618 cal/mol-K
- Translational = 40.617 cal/mol-K (mol. weight = 136.0524)
- Rotational = 29.531 cal/mol-K (symmetry # = 1)
- Vibrational = 21.470 cal/mol-K
Cv (constant volume heat capacity) = 32.572 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 26.613 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 -0.00 0.00 0.00
1 -0.03924 0.00865 -0.03275 -0.00638 -0.00378 0.09141
2 0.13914 0.00398 -0.00771 -0.00472 0.00300 -0.01621
3 -0.00194 0.16078 -0.00002 -0.03910 0.02045 0.00005
4 -0.03683 0.00455 -0.03107 -0.00630 0.00099 0.09112
5 0.09813 0.00235 -0.03614 -0.00245 0.00171 -0.01096
6 -0.00192 0.11856 0.00013 -0.03698 0.06763 0.00017
7 0.00600 0.00373 -0.00147 -0.00043 -0.00412 0.08564
8 0.08445 0.00190 -0.04562 -0.00227 0.00181 -0.00921
9 -0.00078 0.09025 -0.00003 0.04557 0.00650 0.00006
10 0.03181 0.00659 0.01635 0.00331 -0.01138 0.08233
11 0.10931 0.00296 -0.02838 -0.00404 0.00297 -0.01239
12 -0.00005 0.10661 -0.00026 0.09738 -0.07197 -0.00011
13 0.01531 -0.00048 0.00498 0.00059 -0.00021 0.08446
14 0.04186 0.00021 -0.07514 0.00006 0.00050 -0.00376
15 -0.00057 0.04410 0.00008 0.06101 0.04306 0.00017
16 0.05493 -0.00134 0.03236 0.00601 -0.00480 0.07939
17 0.03027 -0.00023 -0.08318 0.00059 0.00025 -0.00228
18 0.00049 0.01897 -0.00007 0.13743 -0.01482 0.00007
19 0.06479 -0.00525 0.03918 0.00713 -0.00135 0.07814
20 -0.00915 -0.00181 -0.11050 0.00277 -0.00099 0.00276
21 0.00072 -0.02416 0.00003 0.15414 0.01675 0.00017
22 0.03517 -0.00833 0.01874 0.00285 0.00673 0.08194
23 -0.03748 -0.00296 -0.13015 0.00445 -0.00199 0.00639
24 -0.00011 -0.04274 0.00029 0.09471 0.10654 0.00037
25 -0.00431 -0.00750 -0.00854 -0.00256 0.01134 0.08699
26 -0.02626 -0.00253 -0.12237 0.00394 -0.00174 0.00495
27 -0.00117 -0.01803 0.00044 0.01853 0.16463 0.00048
28 -0.01424 -0.00359 -0.01542 -0.00368 0.00790 0.08825
29 0.01323 -0.00095 -0.09499 0.00175 -0.00049 -0.00010
30 -0.00140 0.02520 0.00034 0.00168 0.13311 0.00038
31 -0.01218 0.00996 -0.01406 -0.00256 -0.00928 0.08794
32 0.14845 0.00442 -0.00125 -0.00564 0.00366 -0.01740
33 -0.00120 0.16102 -0.00019 0.01418 -0.04075 -0.00008
34 -0.05161 -0.02294 -0.04115 -0.01005 0.03736 0.09309
35 0.08942 -0.00693 -0.04280 0.04922 -0.04663 -0.00985
36 -0.00233 0.11406 0.00024 -0.06628 0.10644 0.00026
37 -0.05191 0.02923 -0.04160 -0.00684 -0.02761 0.09297
38 0.08285 0.01060 -0.04611 -0.05239 0.04891 -0.00900
39 -0.00234 0.10897 0.00026 -0.06731 0.11359 0.00028
40 0.07747 0.00108 0.04792 0.00928 -0.01105 0.07650
41 0.05266 0.00067 -0.06765 -0.00073 0.00102 -0.00514
42 0.00112 0.03395 -0.00027 0.18272 -0.08421 -0.00009
43 0.09547 -0.00590 0.06039 0.01133 -0.00493 0.07422
44 -0.01789 -0.00214 -0.11656 0.00318 -0.00119 0.00388
45 0.00154 -0.04338 -0.00009 0.21334 -0.02837 0.00008
46 0.04287 -0.01137 0.02407 0.00372 0.00942 0.08097
47 -0.06824 -0.00418 -0.15147 0.00614 -0.00294 0.01033
48 0.00006 -0.07639 0.00037 0.10776 0.13116 0.00044
49 -0.02731 -0.00989 -0.02443 -0.00588 0.01762 0.08994
50 -0.04822 -0.00342 -0.13759 0.00525 -0.00251 0.00776
51 -0.00181 -0.03241 0.00065 -0.02764 0.23432 0.00063
52 -0.04503 -0.00298 -0.03670 -0.00790 0.01155 0.09219
53 0.02151 -0.00064 -0.08925 0.00137 -0.00030 -0.00116
54 -0.00222 0.04399 0.00047 -0.05775 0.17901 0.00046
7 8 9 10 11 12
P.Frequency 59.52 111.02 166.58 173.65 324.87 334.31
1 -0.00930 0.01088 -0.08131 0.00724 -0.10835 -0.01731
2 -0.00446 -0.00018 0.10147 -0.00510 -0.07226 -0.12432
3 -0.09872 0.13005 0.00528 0.05153 0.00991 0.00188
4 -0.00644 -0.01483 -0.07136 -0.00759 -0.09376 -0.02345
5 0.00119 0.00048 -0.02726 0.00032 -0.03246 0.06333
6 -0.06641 -0.12434 0.00296 -0.09354 0.01219 0.00314
7 0.00191 -0.00570 0.02956 -0.00059 -0.04897 -0.03029
8 0.00268 -0.00025 -0.06266 0.00169 -0.01060 0.05554
9 0.05131 -0.05166 -0.00104 0.00302 -0.00345 0.00214
10 0.01110 0.00454 0.06874 -0.01260 -0.05907 0.06012
11 0.00091 -0.00008 -0.02069 0.00015 -0.02504 0.14217
12 0.14204 0.03425 -0.00824 -0.08766 0.00642 -0.00740
13 0.00235 -0.00636 0.03192 0.01026 0.00441 0.00787
14 0.00150 -0.00129 -0.07530 0.00413 0.02933 -0.05732
15 0.03039 -0.06787 0.00385 0.11218 -0.00614 0.00051
16 -0.00377 -0.00656 -0.03225 0.01233 0.07305 -0.01748
17 0.00103 -0.00121 -0.05585 0.00392 0.02468 -0.05828
18 -0.05945 -0.06451 0.00612 0.09531 -0.00329 0.00180
19 -0.00709 0.00028 -0.05595 0.00276 0.09172 -0.03438
20 -0.00040 0.00043 0.01856 -0.00053 0.01286 -0.00935
21 -0.09829 0.00615 0.00274 -0.01164 -0.00442 0.00645
22 -0.00197 0.00847 -0.00759 -0.00905 0.10034 -0.00742
23 -0.00106 0.00146 0.06772 -0.00305 0.02022 0.02061
24 -0.03745 0.07516 -0.00534 -0.09838 -0.01384 0.00013
25 0.00588 0.00695 0.06081 -0.00404 0.05560 0.02588
26 -0.00060 0.00085 0.04751 -0.00162 0.03423 0.00796
27 0.05860 0.05225 -0.00637 -0.01548 -0.00222 -0.00576
28 0.00810 -0.00066 0.07768 0.00697 0.03770 0.03291
29 0.00070 -0.00039 -0.03001 0.00203 0.05390 -0.04168
30 0.08677 -0.02273 0.00022 0.10051 -0.00431 -0.00170
31 -0.00430 0.01282 0.01124 -0.00731 -0.14220 -0.17387
32 -0.00690 -0.00012 0.13465 -0.00552 -0.08680 -0.18474
33 -0.00608 0.13918 0.00848 -0.05659 0.03808 0.01311
34 0.00860 -0.17772 -0.11239 -0.09644 -0.09668 0.02501
35 0.07095 0.11366 -0.05606 0.12127 -0.05162 0.09173
36 -0.09865 -0.24591 0.00390 -0.19461 0.02345 0.00464
37 -0.02248 0.12118 -0.11077 0.06116 -0.09922 0.02400
38 -0.06602 -0.11168 -0.06494 -0.11760 -0.02317 0.09582
39 -0.09727 -0.27777 0.00413 -0.21179 0.02046 -0.00511
40 -0.00671 -0.01045 -0.07582 0.01693 0.10879 -0.04462
41 0.00226 -0.00169 -0.10022 0.00603 0.06123 -0.08636
42 -0.10187 -0.10041 0.01092 0.12168 -0.00610 -0.00016
43 -0.01360 0.00041 -0.11341 0.00172 0.08397 -0.07115
44 -0.00070 0.00061 0.03553 -0.00131 0.01582 0.00159
45 -0.17456 0.01602 0.00572 -0.04955 -0.00242 0.01115
46 -0.00424 0.01542 -0.02112 -0.02028 0.10444 -0.01371
47 -0.00237 0.00193 0.12086 -0.00568 0.00372 0.04822
48 -0.06465 0.14390 -0.01195 -0.21607 -0.02497 -0.00059
49 0.01026 0.01247 0.10409 -0.01060 0.02589 0.05180
50 -0.00150 0.00138 0.08954 -0.00375 0.00327 0.03246
51 0.10862 0.09829 -0.01251 -0.05676 0.00224 -0.01134
52 0.01608 0.00048 0.12679 0.00816 0.05153 0.07518
53 0.00047 -0.00087 -0.04476 0.00300 0.04822 -0.05343
54 0.15810 -0.02876 0.00077 0.14194 -0.00647 -0.00402
13 14 15 16 17 18
P.Frequency 410.84 419.56 475.48 477.25 587.88 636.00
1 -0.00283 -0.00482 -0.04276 -0.03029 -0.00285 -0.00612
2 -0.00043 -0.00393 -0.03961 -0.02980 -0.00057 -0.00292
3 0.00621 0.01194 -0.02334 0.03559 -0.02858 0.00060
4 -0.00208 -0.00400 -0.02339 -0.01895 0.00473 -0.00290
5 0.00019 -0.00089 -0.05999 -0.04888 0.00354 0.01496
6 0.00206 0.00235 0.00489 -0.00098 0.04740 0.00035
7 0.00559 0.00851 0.05556 0.04185 0.01549 0.00193
8 -0.00068 -0.00122 -0.03576 -0.02940 -0.00068 0.00221
9 0.08438 0.08983 0.00636 -0.01332 0.15792 0.00004
10 -0.00884 -0.00229 0.11829 0.09986 -0.00786 -0.00130
11 -0.00323 0.00023 0.01690 0.01308 -0.00037 -0.00039
12 -0.01865 -0.02806 -0.03690 0.02266 -0.05491 0.00016
13 0.00661 0.00921 0.01587 0.00118 -0.00971 -0.00351
14 -0.00071 0.00132 0.04791 0.03686 -0.00080 0.05726
15 0.06209 0.08230 0.05270 -0.07174 -0.09345 -0.00073
16 -0.01015 0.00644 -0.00607 -0.00325 -0.00207 -0.10975
17 0.00037 0.00025 0.06785 0.05257 -0.00166 0.06491
18 -0.12926 0.04063 -0.00929 0.00543 -0.02761 0.01058
19 0.01051 -0.01012 0.00073 0.00518 0.00492 -0.07564
20 0.00108 0.00054 0.02654 0.02037 -0.00111 -0.10975
21 0.05771 -0.11954 -0.02335 0.03233 0.04488 0.00674
22 0.01140 0.01099 -0.03062 -0.03194 -0.00491 0.00606
23 0.00009 0.00175 -0.01981 -0.01435 0.00112 -0.05806
24 0.06348 0.07587 0.04066 -0.04362 -0.06522 -0.00011
25 -0.01039 0.00591 -0.04795 -0.03220 0.00614 0.12285
26 0.00182 0.00120 -0.01290 -0.00842 0.00083 -0.07264
27 -0.12845 0.03104 -0.02165 0.03323 0.05247 -0.01268
28 0.00837 -0.01027 -0.04471 -0.03290 -0.00326 0.07419
29 0.00160 0.00227 0.02882 0.02273 -0.00019 0.09763
30 0.05320 -0.11769 0.00064 0.01219 -0.03796 -0.00582
31 -0.03179 -0.04364 0.01766 -0.09208 0.01315 -0.02078
32 0.00172 -0.00239 -0.04223 -0.02255 -0.00372 -0.00889
33 -0.27775 -0.34455 0.51884 -0.64820 0.17591 0.00145
34 0.00352 -0.00009 -0.08198 -0.00531 -0.01914 0.00037
35 0.11311 0.11724 -0.06109 -0.07951 0.31571 0.01551
36 -0.06202 -0.06706 -0.00885 0.01593 -0.13801 0.00170
37 -0.02215 -0.02520 -0.02517 -0.07824 -0.00959 -0.00014
38 -0.11079 -0.12001 -0.09845 -0.05193 -0.30636 0.01447
39 -0.06024 -0.06613 -0.01446 0.02444 -0.14320 -0.00220
40 -0.02602 0.01020 -0.00565 0.00550 0.00988 -0.06904
41 0.00292 0.00017 0.07109 0.05466 -0.00201 0.10425
42 -0.29782 0.06888 -0.05148 0.06162 0.09486 0.01186
43 0.01484 -0.02514 0.04805 0.05091 0.01791 0.00039
44 0.00220 0.00024 0.01152 0.00880 -0.00090 -0.13164
45 0.12147 -0.27217 -0.07168 0.09469 0.19665 0.00411
46 0.01928 0.02061 -0.01977 -0.03091 -0.00492 -0.03256
47 0.00111 0.00026 -0.04969 -0.03746 0.00082 0.09840
48 0.14425 0.16820 0.07725 -0.08582 -0.06386 0.00312
49 -0.02596 0.00637 -0.06515 -0.03588 0.02036 0.07969
50 0.00189 -0.00109 -0.02382 -0.01697 -0.00055 -0.11438
51 -0.27516 0.05527 -0.06934 0.09232 0.20454 -0.01284
52 0.01677 -0.02873 -0.10720 -0.07232 0.00751 0.00241
53 0.00145 0.00224 0.04530 0.03528 -0.00047 0.11619
54 0.12809 -0.29621 -0.03115 0.07386 0.06412 0.00022
19 20 21 22 23 24
P.Frequency 686.56 704.80 775.20 817.32 863.93 948.17
1 -0.03896 -0.00096 0.00001 0.01745 0.00076 0.00019
2 -0.02511 -0.00059 -0.00059 0.01950 0.00033 0.00057
3 0.00379 0.00224 0.00782 -0.00179 -0.00042 -0.00770
4 -0.01746 -0.00105 -0.00348 0.01381 0.00036 0.00293
5 0.08423 0.00304 0.00166 -0.17301 -0.00449 0.00194
6 0.00253 -0.00508 -0.03056 -0.00101 0.00062 0.04008
7 0.05374 0.00234 -0.00047 -0.06833 -0.00236 -0.00555
8 0.03414 0.00193 0.00059 0.04063 0.00110 -0.00339
9 -0.00547 -0.00742 -0.01793 0.00843 -0.00368 -0.02775
10 -0.04324 -0.00151 0.00059 -0.04846 -0.00175 0.00286
11 -0.06453 -0.00261 -0.00143 0.10345 0.00323 -0.00113
12 0.00434 0.00374 0.00366 0.00437 0.00118 0.00711
13 0.10738 0.01521 0.01378 0.01130 0.00032 -0.00549
14 0.01947 0.00113 0.00052 0.00324 -0.00015 -0.00067
15 -0.01783 0.08985 0.12882 -0.00201 0.00622 -0.03137
16 0.01278 -0.00697 -0.00665 0.00628 -0.00514 0.00567
17 0.06868 0.00669 -0.00045 0.03548 -0.00053 0.00120
18 0.00336 -0.06676 -0.06163 0.00180 -0.06204 0.06555
19 -0.00413 0.01010 -0.00031 0.00701 -0.00611 0.00182
20 0.09317 0.00553 -0.00057 0.06382 0.00201 0.00296
21 -0.00639 0.10492 0.00412 -0.00007 -0.06824 0.01465
22 -0.10256 -0.01470 -0.00753 -0.04385 -0.00151 -0.00617
23 -0.01893 -0.00184 0.00049 -0.00754 0.00048 0.00064
24 0.01340 -0.05519 -0.08666 0.00406 -0.01342 -0.07868
25 0.02916 0.01345 -0.00026 0.05520 0.00662 -0.00157
26 -0.07586 -0.00581 -0.00063 -0.05786 -0.00029 -0.00265
27 -0.00841 0.10564 -0.00229 -0.00801 0.05719 -0.03722
28 0.04302 -0.00295 -0.00837 0.03532 0.00801 0.00769
29 -0.09123 -0.00662 0.00108 -0.04860 -0.00203 -0.00016
30 -0.00048 -0.06014 -0.07728 -0.00670 0.07349 0.09030
31 -0.12180 -0.00443 -0.00083 0.18319 0.00382 -0.00346
32 -0.05611 -0.00184 -0.00102 0.08184 0.00170 -0.00056
33 0.00972 0.00132 0.00748 -0.01619 -0.00303 -0.01933
34 -0.02402 -0.00263 0.00928 -0.01459 -0.00662 -0.02852
35 0.07667 -0.02594 -0.12246 -0.16902 -0.00651 0.12152
36 0.00685 0.00985 0.04675 -0.01184 -0.00183 -0.04219
37 -0.02560 0.00194 -0.00003 -0.01280 0.00291 0.02260
38 0.07645 0.03021 0.12495 -0.18020 -0.00273 -0.11283
39 -0.00008 0.00961 0.04897 0.00853 -0.00164 -0.04932
40 -0.06570 -0.04264 0.00601 -0.01791 0.03953 -0.04172
41 -0.01057 0.00170 -0.00026 0.01336 -0.00194 0.00134
42 0.03230 -0.36240 0.05854 -0.00446 0.39290 -0.40578
43 0.09991 -0.00175 0.03910 0.06766 0.04933 -0.00651
44 0.06472 0.00321 -0.00090 0.04973 0.00154 0.00303
45 -0.00340 -0.09473 0.40220 -0.01086 0.49175 -0.06603
46 -0.09602 -0.05148 0.03646 -0.04246 0.00871 0.04647
47 -0.02763 -0.00087 0.00058 0.00902 -0.00129 0.00183
48 0.03710 -0.41996 0.35379 0.01458 0.08484 0.44822
49 0.12475 -0.00121 0.04625 0.12078 -0.03761 0.02340
50 0.01422 0.00095 -0.00197 -0.00130 0.00079 -0.00439
51 -0.00910 -0.11206 0.46573 0.00468 -0.38900 0.21855
52 -0.03873 -0.04221 0.01258 0.00899 -0.04662 -0.05284
53 -0.06845 -0.00475 0.00117 -0.04216 -0.00157 0.00050
54 0.02712 -0.38666 0.14194 0.01626 -0.46870 -0.49806
25 26 27 28 29 30
P.Frequency 992.02 999.76 1013.39 1023.55 1028.10 1070.07
1 0.06699 0.01207 -0.00386 -0.01721 -0.00220 -0.00696
2 0.01458 0.00234 -0.00043 -0.00374 0.00038 -0.00202
3 -0.00610 0.00009 -0.00905 0.00399 -0.02406 0.00049
4 -0.05277 -0.01034 0.00812 0.01581 0.01279 0.00663
5 0.05750 0.00954 -0.00217 -0.01417 0.00025 -0.00305
6 0.00335 -0.00607 0.05138 -0.01437 0.12899 -0.00030
7 -0.10512 -0.01747 -0.00030 0.04002 -0.01470 0.03227
8 -0.12948 -0.02200 0.00569 0.03790 -0.00016 0.02858
9 0.01250 0.00634 -0.05418 0.01005 -0.14309 -0.00400
10 0.04491 0.00741 -0.00028 -0.01070 0.00373 -0.00623
11 -0.00149 -0.00011 -0.00031 0.00073 -0.00075 -0.00463
12 -0.00506 -0.00212 0.01152 -0.00165 0.02824 0.00104
13 -0.08276 -0.01326 0.00487 0.01673 0.00482 0.01334
14 -0.04028 -0.00507 0.00068 0.00949 -0.00022 0.00743
15 0.00672 0.01087 0.01691 -0.00716 0.05650 -0.00118
16 -0.03581 -0.01243 -0.00290 -0.10216 -0.01212 -0.00965
17 0.06731 0.01196 0.00785 0.09960 0.00813 -0.06964
18 0.01770 -0.07404 0.05478 0.01015 -0.04445 0.00207
19 0.03507 0.00882 -0.00934 -0.01417 0.00232 -0.02305
20 0.09555 0.01592 -0.00603 -0.03426 0.00005 0.10262
21 -0.01420 0.03818 -0.09191 0.00608 0.03079 0.00103
22 0.03363 0.01188 0.01623 0.15047 0.01017 0.08616
23 -0.00623 0.00177 0.00134 0.03941 0.00311 0.02105
24 -0.00875 0.05289 0.07600 -0.02044 -0.01475 -0.00704
25 0.04811 0.00114 -0.00751 -0.02028 0.00118 0.03066
26 -0.05076 -0.01019 0.00561 0.01989 -0.00025 -0.10421
27 0.01152 -0.09595 -0.03509 0.00470 0.01296 -0.00255
28 -0.00866 0.00224 -0.00233 -0.04334 -0.00568 -0.03915
29 -0.02832 -0.00776 -0.01145 -0.14860 -0.01063 0.05239
30 -0.01242 0.06333 -0.00648 0.00600 -0.02379 0.00349
31 -0.04560 -0.00780 -0.00203 0.01032 -0.00888 -0.01062
32 -0.02770 -0.00515 0.00102 0.00629 -0.00009 -0.00440
33 0.00261 0.00350 -0.02542 0.00463 -0.06899 -0.00049
34 0.04563 0.00899 -0.04813 -0.00625 -0.13122 -0.02056
35 0.10762 -0.00361 0.13763 -0.06750 0.34097 -0.02632
36 0.00364 0.00625 -0.05001 0.01111 -0.12066 0.00170
37 0.03807 0.00440 0.03283 -0.02706 0.10464 -0.01844
38 0.11842 0.04069 -0.14545 -0.00046 -0.33583 -0.02821
39 -0.00471 0.00576 -0.05886 0.01818 -0.14854 0.00039
40 -0.03771 0.03704 -0.04142 -0.10333 0.01827 -0.22697
41 0.08215 0.01382 0.01104 0.10729 0.00801 -0.27788
42 -0.06431 0.39355 -0.33856 0.01558 0.25952 0.01291
43 0.10540 -0.00411 0.05337 -0.04970 -0.01782 -0.30821
44 0.08412 0.01362 -0.00707 -0.01866 0.00088 0.18858
45 0.04185 -0.19141 0.52251 -0.02330 -0.17348 0.04099
46 0.05553 -0.02175 -0.03548 0.15514 0.02134 0.08743
47 -0.05498 -0.00389 0.00143 0.05818 0.00230 0.02467
48 0.02589 -0.30807 -0.44043 0.01386 0.08782 -0.02594
49 0.03788 0.06443 0.02208 -0.02351 -0.00985 -0.17451
50 -0.05958 -0.01266 0.00806 0.01055 -0.00208 -0.30665
51 -0.09150 0.52128 0.22440 -0.01388 -0.08426 0.01431
52 0.02880 -0.04001 0.00308 -0.02571 0.01377 -0.27614
53 -0.04451 -0.00868 -0.01303 -0.15812 -0.01192 0.11697
54 0.06800 -0.34574 -0.00863 -0.00404 0.14488 0.03278
31 32 33 34 35 36
P.Frequency 1118.40 1122.81 1187.02 1203.43 1246.49 1261.56
1 0.09905 -0.10937 0.00145 0.01645 0.01368 0.00391
2 0.00172 -0.00421 -0.00063 -0.00135 0.00180 -0.00047
3 -0.01002 0.01086 -0.00027 -0.00170 -0.00228 0.03706
4 -0.11473 0.13201 0.00007 -0.02261 0.02654 -0.00432
5 -0.00062 0.01420 0.00064 -0.00096 0.02021 0.00081
6 0.01210 -0.01331 0.00022 0.00237 -0.00151 -0.04259
7 0.01296 -0.01273 0.00693 0.02437 0.09698 -0.00148
8 0.00992 -0.02065 0.00717 0.01977 0.08165 0.00285
9 -0.00159 0.00108 -0.00059 -0.00225 -0.00847 -0.04398
10 0.00169 0.01941 -0.00346 -0.00310 0.00338 0.00088
11 -0.00681 -0.00761 0.00020 -0.00288 -0.02026 -0.00083
12 0.00008 -0.00208 0.00037 0.00032 -0.00050 0.00594
13 0.01256 -0.07914 -0.00171 -0.02001 -0.16279 -0.00331
14 0.02813 0.00035 -0.00433 -0.00836 -0.02194 -0.00013
15 -0.00133 0.00821 0.00015 0.00197 0.01610 0.01034
16 0.06586 0.05121 0.00904 0.02300 -0.02845 -0.00077
17 -0.01022 -0.00441 0.01302 0.02518 -0.02870 -0.00091
18 -0.00536 -0.00461 -0.00099 -0.00241 0.00283 -0.00149
19 -0.03214 -0.01148 -0.05490 -0.03134 0.03499 0.00054
20 -0.04773 0.00446 0.02148 0.02021 0.03991 0.00109
21 0.00193 0.00015 0.00586 0.00325 -0.00330 -0.00035
22 -0.00923 -0.01200 0.01585 -0.00946 -0.00891 0.00004
23 0.04830 0.03619 -0.06852 0.00705 -0.00544 -0.00034
24 0.00133 0.00169 -0.00190 0.00119 0.00069 -0.00006
25 0.03822 0.05599 0.02470 -0.04337 0.04903 0.00116
26 -0.02008 -0.04803 0.03020 -0.03785 -0.01870 -0.00068
27 -0.00313 -0.00486 -0.00248 0.00384 -0.00512 -0.00107
28 -0.05577 -0.04401 0.00276 0.06373 -0.01950 -0.00097
29 -0.03724 -0.03171 0.00667 -0.00660 0.00387 0.00003
30 0.00463 0.00368 -0.00025 -0.00618 0.00216 -0.00086
31 -0.09285 0.08321 -0.00357 -0.02343 -0.20832 0.00746
32 -0.07156 0.07082 -0.00287 -0.01635 -0.09062 -0.00173
33 0.00607 -0.00592 0.00026 0.00195 0.01764 0.09222
34 -0.16128 0.15939 -0.01623 -0.04744 -0.23473 0.62490
35 -0.05848 0.07802 -0.01070 -0.03667 -0.22556 0.24479
36 0.02011 -0.02719 0.00122 0.01099 0.04269 0.02790
37 -0.16159 0.16364 -0.01278 -0.04723 -0.20954 -0.61399
38 -0.06131 0.07923 -0.00992 -0.03615 -0.21275 -0.25492
39 0.01064 -0.00441 0.00073 -0.00229 -0.00544 0.14543
40 0.25669 0.28695 0.16598 0.29288 -0.01327 0.00114
41 0.17887 0.23252 0.16704 0.29075 -0.00836 0.00005
42 -0.03569 -0.03136 -0.01613 -0.02860 0.00186 0.01002
43 -0.19211 -0.14918 -0.49226 -0.28461 0.20352 0.00195
44 -0.00250 0.04548 0.14740 0.09231 -0.00609 0.00071
45 0.02684 0.02074 0.04738 0.02836 -0.02206 -0.00286
46 -0.07965 -0.06793 0.15457 -0.02269 0.00266 0.00083
47 0.33183 0.26446 -0.62775 0.05955 -0.04459 -0.00161
48 0.00917 0.00439 -0.01558 0.00077 0.00125 0.00421
49 0.13916 0.12799 0.25013 -0.39343 0.16680 0.00482
50 0.07776 0.01906 0.24794 -0.37721 0.09087 0.00293
51 -0.02316 -0.01932 -0.02274 0.04273 -0.01643 -0.00329
52 -0.32773 -0.12711 -0.04655 0.50090 0.16622 0.00547
53 0.03805 -0.01146 0.02029 -0.12857 -0.05355 -0.00194
54 0.04152 0.01877 0.00308 -0.05310 -0.01544 -0.00278
37 38 39 40 41 42
P.Frequency 1315.75 1340.15 1363.23 1442.87 1491.29 1494.79
1 -0.00118 0.00306 -0.00271 0.00939 -0.00579 0.00189
2 0.03996 0.01291 -0.00483 0.05303 0.01596 0.00848
3 0.00068 -0.00020 0.00027 -0.00053 0.00063 -0.00013
4 0.12314 0.01166 0.00793 -0.01570 -0.06200 0.00523
5 0.03083 -0.00216 0.01072 -0.11775 0.02168 -0.02692
6 -0.01276 -0.00118 -0.00093 0.00061 0.00675 -0.00070
7 -0.07719 -0.03785 0.00610 0.01431 0.01739 0.02497
8 -0.06194 -0.03075 0.00701 0.04991 0.00872 0.01747
9 0.00671 0.00381 -0.00084 -0.00080 -0.00134 -0.00258
10 -0.00925 0.01948 -0.00504 0.01101 -0.00698 -0.01578
11 0.02149 -0.00395 0.00386 -0.02300 0.00204 0.00612
12 0.00126 -0.00212 0.00066 -0.00141 0.00045 0.00174
13 0.06644 -0.02368 0.00610 -0.00889 0.01548 0.02483
14 -0.02279 0.16410 -0.02930 0.00769 -0.01040 -0.11302
15 -0.00648 0.00273 -0.00071 0.00075 -0.00163 -0.00274
16 0.02316 -0.03418 -0.09283 -0.00113 -0.01389 -0.06813
17 0.02882 -0.05282 -0.06033 -0.02119 -0.01135 0.02412
18 -0.00234 0.00334 0.00929 0.00019 0.00131 0.00651
19 -0.02484 0.08812 0.03793 -0.02860 -0.00476 0.08533
20 -0.01103 -0.04156 0.00628 0.00775 0.01179 0.02849
21 0.00247 -0.00870 -0.00358 0.00292 0.00051 -0.00856
22 0.00149 -0.01697 -0.01620 0.00112 0.01171 0.02477
23 -0.01127 0.06648 0.09503 0.01560 -0.00370 -0.07619
24 -0.00015 0.00184 0.00143 -0.00015 -0.00109 -0.00265
25 -0.00606 -0.06734 -0.03482 0.02398 -0.01197 -0.09657
26 0.02479 -0.07478 -0.02089 0.00432 -0.01577 -0.03185
27 0.00058 0.00641 0.00352 -0.00231 0.00115 0.01000
28 0.00133 0.06613 0.09614 -0.01655 -0.01542 0.03874
29 0.00270 -0.03551 -0.00499 -0.00670 0.01441 0.06548
30 -0.00016 -0.00666 -0.00929 0.00167 0.00157 -0.00386
31 -0.53786 -0.15231 0.04210 -0.57186 -0.13007 -0.10976
32 -0.18647 -0.05061 0.01314 -0.18158 -0.03178 -0.03626
33 0.05629 0.01495 -0.00382 0.05596 0.01101 0.01103
34 -0.16362 0.00692 -0.02949 0.20192 0.48332 -0.01589
35 -0.26381 -0.01500 -0.03443 0.29765 -0.29669 0.08381
36 0.04998 0.00419 0.00848 -0.15005 0.33674 -0.07000
37 -0.17809 0.00643 -0.03341 0.22721 0.40964 -0.00173
38 -0.26328 -0.01447 -0.03503 0.29587 -0.29160 0.08163
39 -0.01787 -0.00574 -0.00231 0.11173 -0.43063 0.07253
40 -0.00212 -0.10729 0.28630 0.05829 0.05356 0.03727
41 0.00072 -0.12309 0.31653 0.03633 0.05479 0.13515
42 0.00025 0.00907 -0.02799 -0.00700 -0.00457 0.00513
43 -0.02914 -0.27633 0.22429 0.12608 0.03755 -0.21125
44 -0.01143 0.06267 -0.04611 -0.03643 0.00150 0.11949
45 0.00209 0.02800 -0.02426 -0.01163 -0.00258 0.01584
46 -0.00793 0.00494 0.07664 0.03136 0.00345 -0.08688
47 0.02174 -0.02152 -0.27841 -0.10114 0.03789 0.38105
48 0.00222 -0.00020 -0.00822 -0.00383 -0.00137 0.00848
49 -0.10067 0.17952 -0.12611 -0.03308 0.06239 0.18797
50 -0.06485 0.16261 -0.10780 -0.05318 0.05519 0.24732
51 0.01100 -0.01867 0.01299 0.00178 -0.00672 -0.01222
52 -0.09458 0.14823 -0.44064 0.01080 0.03853 -0.04592
53 0.02893 -0.05942 0.14542 -0.01527 0.00197 0.09473
54 0.00954 -0.01376 0.04338 -0.00032 -0.00522 -0.00165
43 44 45 46 47 48
P.Frequency 1536.51 1621.31 1640.15 1729.68 3002.05 3012.76
1 0.00053 0.00001 0.00013 -0.00157 -0.00243 0.00016
2 -0.00502 0.00048 -0.00043 0.00043 -0.00250 0.00002
3 -0.00011 0.00001 -0.00002 0.00009 0.00025 0.00114
4 0.01487 0.00130 0.00442 -0.00457 -0.03682 -0.00823
5 0.00926 -0.00341 0.00119 0.00143 0.05196 -0.00008
6 -0.00145 -0.00015 -0.00043 0.00033 0.00287 -0.08825
7 -0.02875 0.02716 -0.02339 0.15377 -0.00228 -0.00022
8 -0.01577 -0.01300 0.01032 -0.16276 0.00231 0.00006
9 0.00306 -0.00293 0.00248 -0.01718 0.00026 -0.00144
10 0.00195 -0.02098 0.00730 -0.09870 0.00143 -0.00002
11 0.00094 0.01613 -0.00745 0.10499 -0.00136 -0.00001
12 -0.00036 0.00229 -0.00088 0.01137 -0.00020 -0.00020
13 0.08380 0.02890 0.08550 -0.01024 0.00015 0.00001
14 0.03830 -0.10672 0.01264 0.03651 0.00099 -0.00001
15 -0.00835 -0.00315 -0.00857 0.00105 -0.00001 -0.00000
16 -0.02320 0.03082 -0.11318 -0.01046 0.00088 0.00004
17 -0.08163 0.08131 -0.06036 -0.02596 0.00051 -0.00001
18 0.00236 -0.00288 0.01126 0.00107 -0.00010 0.00001
19 -0.09746 0.03075 0.12242 0.00400 -0.00096 -0.00000
20 0.05670 -0.07773 -0.00001 0.01006 -0.00226 -0.00005
21 0.01010 -0.00356 -0.01212 -0.00055 0.00009 0.00001
22 0.07150 -0.03316 -0.05764 -0.00213 -0.00173 -0.00002
23 0.00865 0.15545 -0.01183 -0.01432 -0.00011 -0.00000
24 -0.00716 0.00379 0.00554 0.00013 0.00017 -0.00001
25 -0.04618 -0.00254 0.10271 0.01389 0.00089 -0.00002
26 -0.07875 -0.09739 0.05190 0.01557 0.00012 0.00003
27 0.00497 0.00008 -0.01009 -0.00129 -0.00013 0.00017
28 -0.06300 -0.06946 -0.12745 -0.01149 -0.00163 0.00005
29 0.04583 0.06469 0.00697 -0.00959 -0.00479 0.00006
30 0.00657 0.00717 0.01278 0.00121 0.00015 0.00028
31 0.06161 -0.01072 0.02109 -0.08028 -0.00214 -0.00094
32 0.01643 -0.00338 0.00515 -0.01944 0.02504 -0.00023
33 -0.00683 0.00080 -0.00232 0.00784 0.00011 -0.00935
34 -0.10526 -0.00410 -0.02268 0.01812 0.17968 -0.19055
35 0.00979 0.01659 -0.00875 0.06289 -0.29856 0.32714
36 -0.03784 -0.01295 -0.00226 -0.03553 -0.57936 0.56432
37 -0.09530 -0.00207 -0.02147 0.02479 0.29826 0.28970
38 0.00883 0.01649 -0.00875 0.06146 -0.31523 -0.32648
39 0.05769 0.01415 0.00635 0.03219 0.54213 0.49624
40 0.21890 -0.10728 0.09160 0.04107 -0.00168 -0.00036
41 0.15168 -0.04928 0.15044 0.01819 0.00030 0.00032
42 -0.02462 0.00954 -0.00743 -0.00678 0.00014 -0.00003
43 0.32706 -0.06513 -0.13662 0.02216 0.00613 0.00008
44 -0.06241 -0.05776 0.07954 0.00472 0.01952 0.00043
45 -0.03101 0.00849 0.01232 -0.00335 -0.00027 -0.00017
46 0.07536 0.06536 -0.06385 -0.00712 0.01512 -0.00008
47 0.02062 -0.23894 -0.01812 0.00926 0.00266 -0.00015
48 -0.01393 -0.00609 0.00751 0.00244 -0.00112 -0.00042
49 0.22414 0.12062 -0.07545 -0.01644 0.00001 0.00025
50 0.17999 0.01167 -0.12664 -0.01507 0.00055 -0.00040
51 -0.02441 -0.01499 0.00612 0.00312 -0.00021 0.00004
52 0.30703 0.17211 0.16820 0.00831 0.01471 -0.00054
53 -0.05285 0.00278 -0.07670 -0.02023 0.04679 -0.00068
54 -0.03174 -0.01598 -0.01604 -0.00050 -0.00156 -0.00293
49 50 51 52 53 54
P.Frequency 3166.27 3178.69 3191.03 3203.79 3223.46 3658.86
1 0.00002 0.00002 -0.00011 0.00005 -0.00009 0.02163
2 -0.00010 -0.00015 -0.00020 0.00009 -0.00004 -0.05530
3 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00258
4 -0.00030 -0.00044 -0.00049 0.00202 -0.00090 0.00304
5 0.00041 0.00057 0.00097 -0.00177 0.00162 -0.00222
6 -0.00000 0.00004 0.00012 -0.00016 0.00008 -0.00035
7 -0.00025 -0.00018 0.00042 0.00045 -0.00051 -0.00214
8 0.00018 0.00068 0.00032 -0.00027 0.00142 0.00141
9 0.00002 0.00002 -0.00004 0.00000 0.00009 0.00019
10 0.00012 -0.00011 0.00001 0.00018 0.00033 0.00112
11 -0.00005 -0.00022 -0.00001 -0.00037 -0.00082 -0.00068
12 -0.00002 0.00003 -0.00001 -0.00005 -0.00008 -0.00009
13 0.00058 0.00060 0.00204 -0.00071 0.00059 0.00063
14 -0.00001 -0.00102 0.00030 0.00037 -0.00119 -0.00037
15 -0.00006 -0.00006 -0.00021 0.00008 -0.00005 -0.00007
16 0.00739 -0.01845 0.03422 -0.01446 -0.03968 -0.00028
17 -0.00891 0.02016 -0.03381 0.01539 0.03930 -0.00018
18 -0.00076 0.00188 -0.00347 0.00148 0.00402 0.00003
19 0.01182 -0.01228 -0.00876 -0.00938 0.00852 -0.00009
20 0.03746 -0.04571 -0.02693 -0.03877 0.02422 0.00010
21 -0.00113 0.00116 0.00084 0.00089 -0.00078 0.00000
22 -0.05330 0.00444 -0.02212 -0.05389 -0.00955 0.00027
23 -0.01335 0.00322 -0.00571 -0.01303 -0.00301 0.00001
24 0.00530 -0.00043 0.00220 0.00539 0.00096 -0.00005
25 0.02820 0.03157 -0.02620 -0.01025 -0.02610 0.00013
26 -0.02796 -0.03446 0.02659 0.01323 0.02630 -0.00007
27 -0.00287 -0.00322 0.00265 0.00108 0.00261 0.00001
28 0.00300 0.00899 0.01345 -0.00967 0.00980 -0.00020
29 0.01475 0.03712 0.04633 -0.03475 0.03612 0.00025
30 -0.00028 -0.00085 -0.00128 0.00092 -0.00091 0.00002
31 -0.00002 0.00045 0.00107 -0.00058 0.00178 -0.35964
32 0.00106 0.00096 0.00078 -0.00033 0.00109 0.89672
33 -0.00004 0.00002 -0.00007 -0.00010 -0.00032 0.04310
34 0.00176 0.00284 0.00385 -0.00934 0.00605 -0.00786
35 -0.00260 -0.00365 -0.00579 0.01354 -0.00908 0.00327
36 -0.00486 -0.00757 -0.01087 0.02580 -0.01752 0.01449
37 0.00292 0.00431 0.00551 -0.01458 0.00948 -0.01060
38 -0.00291 -0.00391 -0.00544 0.01411 -0.00957 0.00358
39 0.00480 0.00663 0.00891 -0.02364 0.01626 -0.01270
40 -0.09834 0.22394 -0.37686 0.17947 0.45705 -0.00046
41 0.10237 -0.23092 0.38465 -0.18552 -0.46627 -0.00025
42 0.01011 -0.02288 0.03879 -0.01839 -0.04726 -0.00012
43 -0.12875 0.15001 0.08476 0.12266 -0.08460 0.00036
44 -0.44595 0.53047 0.29166 0.44022 -0.28650 -0.00054
45 0.01244 -0.01418 -0.00859 -0.01145 0.00902 -0.00015
46 0.62776 -0.05569 0.23494 0.61937 0.11489 -0.00071
47 0.15716 -0.01678 0.05839 0.15407 0.03163 -0.00084
48 -0.06281 0.00503 -0.02329 -0.06242 -0.01165 0.00027
49 -0.32618 -0.37664 0.28156 0.12754 0.29879 0.00075
50 0.33893 0.39471 -0.29406 -0.13919 -0.31083 -0.00051
51 0.03341 0.03886 -0.02834 -0.01293 -0.03165 0.00009
52 -0.04723 -0.11730 -0.14483 0.11361 -0.11876 0.00087
53 -0.17633 -0.43361 -0.52272 0.41727 -0.42238 -0.00023
54 0.00452 0.01096 0.01376 -0.01129 0.01258 -0.00014
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.014 -0.111 -0.001
2 -0.000 || -0.026 0.004 -0.139
3 -0.000 || -0.062 -0.200 0.007
4 -0.000 || -0.013 0.017 -0.001
5 0.000 || 0.016 -0.009 0.127
6 0.000 || 0.090 -0.019 -0.007
7 59.518 || -0.061 0.046 -0.053
8 111.018 || -0.087 0.033 -0.307
9 166.585 || 0.099 -0.112 -0.001
10 173.652 || 0.027 0.001 -0.283
11 324.874 || -0.101 0.077 0.035
12 334.306 || -0.762 -0.298 0.066
13 410.839 || 0.032 -0.152 -0.381
14 419.563 || 0.093 -0.032 0.449
15 475.479 || -0.307 -0.102 0.702
16 477.252 || -0.273 -0.043 -0.802
17 587.877 || 0.109 -0.049 0.802
18 636.001 || -0.205 0.130 0.022
19 686.557 || 0.117 0.285 0.042
20 704.798 || -0.013 -0.026 0.912
21 775.197 || 0.009 0.013 0.910
22 817.323 || 0.388 -0.167 -0.009
23 863.927 || 0.014 -0.008 0.082
24 948.171 || 0.088 -0.010 0.144
25 992.021 || -1.435 -0.617 0.129
26 999.760 || -0.261 -0.040 0.121
27 1013.390 || 0.095 0.027 -0.082
28 1023.547 || -0.631 -0.214 0.058
29 1028.100 || -0.031 0.061 -0.044
30 1070.067 || 0.275 0.150 -0.048
31 1118.403 || -1.160 -0.235 0.101
32 1122.814 || 1.376 0.252 -0.131
33 1187.025 || 0.131 0.013 -0.016
34 1203.434 || 0.303 0.224 -0.029
35 1246.494 || 0.899 0.504 -0.087
36 1261.559 || 0.035 0.029 0.178
37 1315.753 || -1.706 -0.942 0.170
38 1340.146 || -0.984 -0.228 0.095
39 1363.225 || 0.172 0.413 -0.017
40 1442.866 || -1.429 0.223 0.143
41 1491.293 || -0.238 -0.234 0.018
42 1494.792 || 0.029 0.883 -0.000
43 1536.508 || 0.372 0.079 -0.036
44 1621.309 || 0.510 -0.460 -0.051
45 1640.152 || -0.632 0.049 0.067
46 1729.684 || 1.741 -0.969 -0.186
47 3002.049 || -0.737 -0.357 0.062
48 3012.761 || -0.059 0.009 -0.633
49 3166.270 || 0.007 0.003 -0.003
50 3178.685 || 0.112 -0.089 -0.012
51 3191.028 || -0.230 -0.131 0.022
52 3203.790 || 0.010 -0.022 0.005
53 3223.458 || 0.374 -0.245 -0.035
54 3658.863 || 0.422 1.123 -0.036
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000541 0.012 0.528 0.232
2 -0.000 || 0.000869 0.020 0.847 0.372
3 -0.000 || 0.001900 0.044 1.852 0.815
4 -0.000 || 0.000020 0.000 0.020 0.009
5 0.000 || 0.000711 0.016 0.693 0.305
6 0.000 || 0.000366 0.008 0.357 0.157
7 59.518 || 0.000379 0.009 0.369 0.162
8 111.018 || 0.004457 0.103 4.345 1.911
9 166.585 || 0.000973 0.022 0.948 0.417
10 173.652 || 0.003514 0.081 3.425 1.506
11 324.874 || 0.000754 0.017 0.735 0.323
12 334.306 || 0.029242 0.675 28.506 12.536
13 410.839 || 0.007343 0.169 7.158 3.148
14 419.563 || 0.009141 0.211 8.912 3.919
15 475.479 || 0.025907 0.598 25.255 11.107
16 477.252 || 0.031161 0.719 30.377 13.359
17 587.877 || 0.028521 0.658 27.803 12.227
18 636.001 || 0.002582 0.060 2.517 1.107
19 686.557 || 0.004203 0.097 4.098 1.802
20 704.798 || 0.036102 0.833 35.194 15.477
21 775.197 || 0.035939 0.829 35.035 15.408
22 817.323 || 0.007739 0.179 7.544 3.318
23 863.927 || 0.000302 0.007 0.295 0.130
24 948.171 || 0.001238 0.029 1.207 0.531
25 992.021 || 0.106508 2.457 103.829 45.662
26 999.760 || 0.003664 0.085 3.572 1.571
27 1013.390 || 0.000716 0.017 0.698 0.307
28 1023.547 || 0.019377 0.447 18.890 8.307
29 1028.100 || 0.000289 0.007 0.282 0.124
30 1070.067 || 0.004355 0.100 4.245 1.867
31 1118.403 || 0.061145 1.411 59.607 26.214
32 1122.814 || 0.085522 1.973 83.371 36.665
33 1187.025 || 0.000763 0.018 0.744 0.327
34 1203.434 || 0.006194 0.143 6.038 2.655
35 1246.494 || 0.046381 1.070 45.214 19.884
36 1261.559 || 0.001468 0.034 1.431 0.629
37 1315.753 || 0.165875 3.827 161.704 71.113
38 1340.146 || 0.044629 1.030 43.507 19.133
39 1363.225 || 0.008678 0.200 8.460 3.720
40 1442.866 || 0.091564 2.112 89.261 39.255
41 1491.293 || 0.004838 0.112 4.717 2.074
42 1494.792 || 0.033807 0.780 32.956 14.493
43 1536.508 || 0.006322 0.146 6.163 2.710
44 1621.309 || 0.020528 0.474 20.012 8.801
45 1640.152 || 0.017610 0.406 17.167 7.550
46 1729.684 || 0.173582 4.005 169.217 74.418
47 3002.049 || 0.029209 0.674 28.474 12.522
48 3012.761 || 0.017509 0.404 17.069 7.506
49 3166.270 || 0.000003 0.000 0.003 0.001
50 3178.685 || 0.000888 0.020 0.865 0.380
51 3191.028 || 0.003063 0.071 2.986 1.313
52 3203.790 || 0.000027 0.001 0.026 0.012
53 3223.458 || 0.008726 0.201 8.506 3.741
54 3658.863 || 0.062431 1.440 60.861 26.765
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 21686.4s wall: 21811.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 6.000 2.096
3 6.000 2.096
4 8.000 1.576
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 6.000 1.635
9 6.000 1.635
10 6.000 1.635
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -5.90790804 -3.15169430 0.65454697 1.576
2 -3.27612063 -2.99711124 0.39263194 2.096
3 -2.39890203 -0.25538868 0.32403029 2.096
4 -3.99443488 1.39633316 0.49604794 1.576
5 0.33437007 0.34038316 0.05302432 1.635
6 1.07812833 2.87656739 -0.01711786 1.635
7 3.60802393 3.50760161 -0.26901224 1.635
8 5.42629618 1.61256610 -0.45354085 1.635
9 4.70616934 -0.91470588 -0.38544035 1.635
10 2.17202684 -1.55031842 -0.13324466 1.635
11 -6.50595785 -1.41974837 0.72707954 1.172
12 -2.67197042 -3.94085163 -1.34911263 1.172
13 -2.34113683 -3.96397797 1.96755487 1.172
14 -0.35905643 4.31909887 0.12841042 1.172
15 4.16890841 5.47159403 -0.32214663 1.172
16 7.40002866 2.10541682 -0.64960174 1.172
17 6.11548033 -2.38679652 -0.52869354 1.172
18 1.64070107 -3.52129665 -0.08283628 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 57, 0 ) 0
2 ( 62, 0 ) 0
3 ( 44, 0 ) 0
4 ( 60, 0 ) 0
5 ( 22, 0 ) 0
6 ( 44, 0 ) 0
7 ( 46, 0 ) 0
8 ( 49, 0 ) 0
9 ( 50, 0 ) 0
10 ( 40, 0 ) 0
11 ( 49, 0 ) 0
12 ( 32, 0 ) 0
13 ( 30, 0 ) 0
14 ( 65, 0 ) 0
15 ( 69, 0 ) 0
16 ( 71, 0 ) 0
17 ( 70, 0 ) 0
18 ( 55, 0 ) 0
number of -cosmo- surface points = 915
molecular surface = 160.028 angstrom**2
molecular volume = 84.988 angstrom**3
G(cav/disp) = 1.660 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 72
Alpha electrons : 36
Beta electrons : 36
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
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.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
H 0.35 45 20.0 434
Grid pruning is: on
Number of quadrature shells: 850
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 *** iters *** 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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.57401E-07
Largest S eigenvalue : 5.71946E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.57D-07 1.97D-06 2.80D-06 5.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8H8O2 charge=0 mult=1
Time after variat. SCF: 28649.2
Time prior to 1st pass: 28649.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62081494
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -460.2645449954 -9.45D+02 1.43D-08 1.76D-09 28683.7
d= 0,ls=0.0,diis 2 -460.2645449954 1.82D-12 9.47D-09 1.79D-09 28717.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62077806
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -460.2795678219 -1.50D-02 1.55D-03 8.96D-03 28759.2
d= 0,ls=0.0,diis 2 -460.2817307822 -2.16D-03 2.52D-04 9.61D-03 28800.3
d= 0,ls=0.0,diis 3 -460.2824578709 -7.27D-04 1.17D-04 2.11D-03 28841.3
d= 0,ls=0.0,diis 4 -460.2826311667 -1.73D-04 3.23D-05 1.70D-04 28882.5
d= 0,ls=0.0,diis 5 -460.2826453387 -1.42D-05 1.21D-05 3.88D-05 28923.7
d= 0,ls=0.0,diis 6 -460.2826488522 -3.51D-06 2.91D-06 1.68D-06 28964.5
d= 0,ls=0.0,diis 7 -460.2826490177 -1.65D-07 7.47D-07 1.39D-07 28998.2
Total DFT energy = -460.282649017674
One electron energy = -1584.445548684350
Coulomb energy = 703.328100518830
Exchange-Corr. energy = -63.651866825825
Nuclear repulsion energy = 484.328438128467
COSMO energy = 0.158227845205
Numeric. integr. density = 71.999937359094
Total iterative time = 349.0s
COSMO solvation results
-----------------------
gas phase energy = -460.264544995379
sol phase energy = -460.282649017674
(electrostatic) solvation energy = 0.018104022294 ( 11.36 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.914945D+01
MO Center= -2.1D+00, 7.4D-01, 2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552679 4 O s 89 0.463290 4 O s
97 0.044039 4 O s
Vector 2 Occ=2.000000D+00 E=-1.914768D+01
MO Center= -3.1D+00, -1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552710 1 O s 2 0.463281 1 O s
10 0.035706 1 O s 43 0.030819 2 C s
Vector 3 Occ=2.000000D+00 E=-1.029061D+01
MO Center= -1.3D+00, -1.4D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565243 3 C s 60 0.452951 3 C s
68 0.060554 3 C s 64 0.034371 3 C s
Vector 4 Occ=2.000000D+00 E=-1.023984D+01
MO Center= -1.7D+00, -1.6D+00, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565290 2 C s 31 0.452896 2 C s
39 0.078132 2 C s 43 0.053214 2 C s
35 0.030232 2 C s
Vector 5 Occ=2.000000D+00 E=-1.020367D+01
MO Center= 1.8D-01, 1.8D-01, 2.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564433 5 C s 118 0.451925 5 C s
126 0.051810 5 C s 130 -0.044878 5 C s
217 -0.040014 8 C s 122 0.036975 5 C s
188 0.026373 7 C s
Vector 6 Occ=2.000000D+00 E=-1.019723D+01
MO Center= 1.1D+00, -8.2D-01, -7.0D-02, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.564272 10 C s 263 0.451945 10 C s
267 0.040992 10 C s 271 0.039002 10 C s
188 -0.025365 7 C s
Vector 7 Occ=2.000000D+00 E=-1.019420D+01
MO Center= 5.8D-01, 1.5D+00, -9.6D-03, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.563823 6 C s 147 0.451631 6 C s
155 0.043398 6 C s 151 0.040516 6 C s
175 0.033281 7 C s 176 0.026778 7 C s
246 -0.026802 9 C s
Vector 8 Occ=2.000000D+00 E=-1.019367D+01
MO Center= 2.9D+00, 8.5D-01, -2.4D-01, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562876 8 C s 205 0.450986 8 C s
213 0.053026 8 C s 217 -0.051239 8 C s
209 0.037410 8 C s 130 -0.036741 5 C s
233 0.035397 9 C s 175 0.033646 7 C s
234 0.028455 9 C s 176 0.027051 7 C s
Vector 9 Occ=2.000000D+00 E=-1.018902D+01
MO Center= 2.4D+00, -2.6D-01, -2.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.536367 9 C s 234 0.429697 9 C s
175 -0.175119 7 C s 176 -0.140209 7 C s
242 0.052706 9 C s 238 0.033055 9 C s
184 -0.027562 7 C s 246 -0.025498 9 C s
Vector 10 Occ=2.000000D+00 E=-1.018894D+01
MO Center= 2.0D+00, 1.6D+00, -1.5D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.535256 7 C s 176 0.428849 7 C s
233 0.173326 9 C s 234 0.138946 9 C s
217 0.048311 8 C s 184 0.046257 7 C s
204 -0.043782 8 C s 180 0.037299 7 C s
205 -0.034967 8 C s 146 -0.030552 6 C s
Vector 11 Occ=2.000000D+00 E=-1.087665D+00
MO Center= -2.0D+00, 9.2D-02, 2.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.422539 4 O s 97 0.306405 4 O s
6 0.201697 1 O s 64 0.200054 3 C s
89 -0.146231 4 O s 10 0.127186 1 O s
35 0.101106 2 C s 88 -0.094939 4 O s
68 0.091345 3 C s 60 -0.088725 3 C s
Vector 12 Occ=2.000000D+00 E=-1.041076D+00
MO Center= -2.7D+00, -1.1D+00, 3.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.469298 1 O s 10 0.318851 1 O s
93 -0.222347 4 O s 97 -0.164435 4 O s
2 -0.158647 1 O s 35 0.117784 2 C s
1 -0.102839 1 O s 291 0.079173 11 H s
89 0.076290 4 O s 64 -0.073069 3 C s
Vector 13 Occ=2.000000D+00 E=-8.784813D-01
MO Center= 1.3D+00, 4.5D-01, -8.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.230022 5 C s 267 0.218270 10 C s
151 0.209760 6 C s 209 0.194415 8 C s
238 0.190163 9 C s 180 0.188880 7 C s
118 -0.087092 5 C s 126 0.086722 5 C s
263 -0.079379 10 C s 147 -0.076706 6 C s
Vector 14 Occ=2.000000D+00 E=-7.884579D-01
MO Center= 7.2D-01, 1.9D-01, -2.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.248753 5 C s 209 -0.241580 8 C s
64 0.184215 3 C s 180 -0.181030 7 C s
35 0.139799 2 C s 238 -0.132884 9 C s
93 -0.119811 4 O s 97 -0.115408 4 O s
267 0.110282 10 C s 217 -0.097028 8 C s
Vector 15 Occ=2.000000D+00 E=-7.655032D-01
MO Center= 1.4D+00, 4.8D-01, -9.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280165 6 C s 238 -0.267825 9 C s
267 -0.228592 10 C s 180 0.211570 7 C s
242 -0.107948 9 C s 147 -0.103758 6 C s
155 0.101629 6 C s 234 0.100553 9 C s
184 0.084095 7 C s 263 0.084245 10 C s
Vector 16 Occ=2.000000D+00 E=-7.301485D-01
MO Center= -7.5D-01, -7.2D-01, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.340791 2 C s 64 0.159168 3 C s
209 0.157802 8 C s 6 -0.149526 1 O s
267 -0.130521 10 C s 31 -0.119068 2 C s
122 -0.117836 5 C s 130 0.117787 5 C s
180 0.114335 7 C s 10 -0.110784 1 O s
Vector 17 Occ=2.000000D+00 E=-6.440370D-01
MO Center= 5.5D-01, 1.0D-01, -1.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.227214 8 C s 64 0.181899 3 C s
267 -0.163667 10 C s 122 0.161084 5 C s
35 -0.153599 2 C s 151 -0.118267 6 C s
43 0.113221 2 C s 130 -0.106749 5 C s
65 0.104994 3 C px 93 -0.102641 4 O s
Vector 18 Occ=2.000000D+00 E=-6.217527D-01
MO Center= 1.2D+00, 3.8D-01, -7.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.216484 9 C s 151 0.201834 6 C s
180 -0.199809 7 C s 267 -0.186285 10 C s
124 0.136506 5 C py 211 -0.127105 8 C py
120 0.096818 5 C py 184 -0.091138 7 C s
207 -0.090801 8 C py 155 0.089789 6 C s
Vector 19 Occ=2.000000D+00 E=-5.790580D-01
MO Center= -5.8D-01, -3.4D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.226003 3 C s 217 0.173109 8 C s
93 -0.144802 4 O s 122 -0.131855 5 C s
37 0.130947 2 C py 97 -0.130403 4 O s
8 0.128160 1 O py 238 0.117925 9 C s
7 -0.114231 1 O px 209 -0.107108 8 C s
Vector 20 Occ=2.000000D+00 E=-5.489629D-01
MO Center= 2.2D-02, 1.9D-02, 4.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.183787 2 C s 123 -0.126936 5 C px
8 -0.117505 1 O py 65 0.113672 3 C px
269 -0.109721 10 C py 66 0.109074 3 C py
74 0.105909 3 C py 37 -0.103585 2 C py
332 0.095817 15 H s 130 -0.095194 5 C s
Vector 21 Occ=2.000000D+00 E=-5.167501D-01
MO Center= -7.7D-01, 1.2D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.197690 4 O s 94 -0.167192 4 O px
64 -0.154910 3 C s 93 0.155376 4 O s
98 -0.126081 4 O px 95 0.121088 4 O py
90 -0.118474 4 O px 7 -0.106672 1 O px
210 0.103750 8 C px 66 -0.103149 3 C py
Vector 22 Occ=2.000000D+00 E=-4.908054D-01
MO Center= -1.7D+00, -1.2D+00, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.238511 2 C pz 34 0.167912 2 C pz
67 0.148009 3 C pz 9 0.144544 1 O pz
302 -0.143648 12 H s 312 0.144033 13 H s
42 0.133480 2 C pz 96 0.126682 4 O pz
13 0.124115 1 O pz 100 0.109263 4 O pz
Vector 23 Occ=2.000000D+00 E=-4.860419D-01
MO Center= 6.0D-02, 6.4D-02, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.184849 2 C s 130 -0.153394 5 C s
65 0.151043 3 C px 95 0.146824 4 O py
210 -0.133524 8 C px 7 -0.130536 1 O px
97 0.116513 4 O s 342 -0.116377 16 H s
36 0.111178 2 C px 99 0.109272 4 O py
Vector 24 Occ=2.000000D+00 E=-4.696871D-01
MO Center= 7.3D-01, 1.3D-02, -2.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.156679 5 C py 268 0.144284 10 C px
211 0.134317 8 C py 239 -0.134506 9 C px
181 0.123608 7 C px 130 -0.113121 5 C s
7 -0.111924 1 O px 120 0.108546 5 C py
152 -0.105605 6 C px 182 -0.104730 7 C py
Vector 25 Occ=2.000000D+00 E=-4.584345D-01
MO Center= 5.4D-01, 2.8D-01, -8.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.142218 9 C py 94 0.126433 4 O px
122 -0.126249 5 C s 153 0.125119 6 C py
181 -0.120448 7 C px 43 0.104973 2 C s
211 -0.104831 8 C py 97 -0.101914 4 O s
236 0.100687 9 C py 7 -0.096168 1 O px
Vector 26 Occ=2.000000D+00 E=-4.415795D-01
MO Center= 3.6D-01, 1.1D-01, 8.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.134058 6 C py 239 -0.132511 9 C px
322 0.120353 14 H s 95 0.118034 4 O py
352 -0.113674 17 H s 240 0.111923 9 C py
7 0.110686 1 O px 152 -0.109132 6 C px
321 0.098341 14 H s 351 -0.096212 17 H s
Vector 27 Occ=2.000000D+00 E=-4.333899D-01
MO Center= 7.9D-01, 2.7D-01, -3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.182072 7 C py 269 0.175870 10 C py
178 0.127339 7 C py 332 0.126576 15 H s
265 0.123481 10 C py 362 -0.111637 18 H s
186 0.103081 7 C py 7 -0.101837 1 O px
331 0.099313 15 H s 43 0.097000 2 C s
Vector 28 Occ=2.000000D+00 E=-4.154930D-01
MO Center= -1.2D+00, -1.1D-01, 1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.241809 4 O pz 100 0.210835 4 O pz
67 0.167449 3 C pz 92 0.165244 4 O pz
9 -0.127937 1 O pz 38 -0.126227 2 C pz
125 0.126371 5 C pz 13 -0.114477 1 O pz
63 0.112538 3 C pz 71 0.099790 3 C pz
Vector 29 Occ=2.000000D+00 E=-3.870590D-01
MO Center= -1.3D+00, -9.0D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.256604 1 O py 12 0.211631 1 O py
10 -0.189277 1 O s 4 0.179777 1 O py
66 0.137793 3 C py 6 -0.129575 1 O s
7 0.125636 1 O px 11 0.114351 1 O px
64 -0.112193 3 C s 292 0.112656 11 H s
Vector 30 Occ=2.000000D+00 E=-3.808930D-01
MO Center= 7.5D-01, 4.9D-01, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.195173 4 O pz 100 0.171893 4 O pz
212 -0.146775 8 C pz 241 -0.144973 9 C pz
183 -0.140310 7 C pz 92 0.133353 4 O pz
270 -0.133826 10 C pz 154 -0.125916 6 C pz
125 -0.109258 5 C pz 216 -0.099787 8 C pz
Vector 31 Occ=2.000000D+00 E=-3.711807D-01
MO Center= 9.4D-01, 4.7D-01, -4.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.171113 8 C px 152 0.164817 6 C px
181 -0.163721 7 C px 8 0.129128 1 O py
239 -0.127308 9 C px 342 0.124861 16 H s
268 0.122725 10 C px 206 0.120368 8 C px
148 0.117765 6 C px 177 -0.118014 7 C px
Vector 32 Occ=2.000000D+00 E=-3.565712D-01
MO Center= 1.2D+00, 4.0D-01, -7.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.165815 5 C py 211 -0.157955 8 C py
240 0.148386 9 C py 153 -0.145447 6 C py
182 0.145092 7 C py 269 -0.142914 10 C py
120 0.116817 5 C py 207 -0.113509 8 C py
273 -0.106243 10 C py 236 0.105495 9 C py
Vector 33 Occ=2.000000D+00 E=-3.057378D-01
MO Center= -2.4D+00, -1.5D+00, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.367628 1 O pz 13 0.353002 1 O pz
5 0.253977 1 O pz 302 0.129032 12 H s
312 -0.129472 13 H s 38 -0.114761 2 C pz
313 -0.114335 13 H s 303 0.112927 12 H s
17 0.098656 1 O pz 42 -0.088557 2 C pz
Vector 34 Occ=2.000000D+00 E=-2.946336D-01
MO Center= -1.6D+00, 2.3D-01, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.258541 4 O py 95 0.256320 4 O py
94 0.243826 4 O px 98 0.242468 4 O px
91 0.179977 4 O py 90 0.169717 4 O px
37 0.165061 2 C py 69 -0.146704 3 C px
123 0.137308 5 C px 70 -0.124815 3 C py
Vector 35 Occ=2.000000D+00 E=-2.762119D-01
MO Center= 9.9D-01, 3.5D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.226195 5 C pz 212 -0.214762 8 C pz
129 0.181108 5 C pz 216 -0.178761 8 C pz
121 0.147079 5 C pz 208 -0.141188 8 C pz
183 -0.126419 7 C pz 270 0.115134 10 C pz
96 -0.113664 4 O pz 187 -0.107935 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.740356D-01
MO Center= 1.5D+00, 5.0D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.211011 6 C pz 241 -0.208454 9 C pz
270 -0.191581 10 C pz 183 0.188066 7 C pz
158 0.177630 6 C pz 245 -0.176964 9 C pz
274 -0.160451 10 C pz 187 0.159134 7 C pz
150 0.139175 6 C pz 237 -0.137172 9 C pz
Vector 37 Occ=0.000000D+00 E=-8.326588D-02
MO Center= -5.7D-02, 2.4D-01, 5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.343508 3 C pz 67 0.259971 3 C pz
133 0.252744 5 C pz 100 -0.234208 4 O pz
216 0.223544 8 C pz 162 -0.215013 6 C pz
96 -0.202279 4 O pz 212 0.170666 8 C pz
158 -0.168835 6 C pz 63 0.167636 3 C pz
Vector 38 Occ=0.000000D+00 E=-2.821748D-02
MO Center= 1.5D+00, 5.2D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.428443 10 C pz 191 -0.425346 7 C pz
249 0.410135 9 C pz 162 0.400510 6 C pz
187 -0.319165 7 C pz 274 -0.317399 10 C pz
245 0.310669 9 C pz 158 0.305758 6 C pz
183 -0.210592 7 C pz 270 -0.207890 10 C pz
Vector 39 Occ=0.000000D+00 E=-1.064175D-02
MO Center= -8.3D-01, -6.0D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.125626 2 C s 131 4.800039 5 C px
217 4.813255 8 C s 130 3.414449 5 C s
246 -2.815004 9 C s 159 -2.460836 6 C s
72 2.014559 3 C s 275 -1.842908 10 C s
324 -1.752502 14 H s 248 -1.459387 9 C py
Vector 40 Occ=0.000000D+00 E= 2.958553D-03
MO Center= 1.2D+00, 2.3D-01, -7.2D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.531901 5 C px 130 2.849184 5 C s
246 -2.605117 9 C s 43 2.467759 2 C s
72 2.177738 3 C s 74 2.098780 3 C py
73 2.063364 3 C px 344 -1.771331 16 H s
159 -1.667106 6 C s 217 1.622952 8 C s
Vector 41 Occ=0.000000D+00 E= 1.080978D-02
MO Center= 5.5D-01, 3.4D-01, -2.3D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.791077 2 C s 324 2.371526 14 H s
334 2.257480 15 H s 364 -2.174382 18 H s
188 -2.149633 7 C s 217 -2.135206 8 C s
247 2.020853 9 C px 219 1.892395 8 C py
246 1.845024 9 C s 159 -1.725801 6 C s
Vector 42 Occ=0.000000D+00 E= 1.407331D-02
MO Center= 5.9D-01, 1.4D-01, -2.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.911775 12 H s 314 -0.885363 13 H s
220 -0.683789 8 C pz 191 0.495025 7 C pz
71 0.406592 3 C pz 133 -0.400050 5 C pz
46 0.392523 2 C pz 249 0.387473 9 C pz
216 -0.326672 8 C pz 129 -0.321180 5 C pz
Vector 43 Occ=0.000000D+00 E= 2.342874D-02
MO Center= 8.2D-01, 2.5D-01, -3.1D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.984713 9 C s 130 -5.262190 5 C s
131 -4.595788 5 C px 72 -4.541087 3 C s
344 -3.729326 16 H s 218 3.420423 8 C px
43 -3.298993 2 C s 161 -3.186398 6 C py
73 -2.979485 3 C px 188 2.907864 7 C s
Vector 44 Occ=0.000000D+00 E= 2.837470D-02
MO Center= -4.1D-01, -1.5D+00, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.555741 12 H s 314 -3.545990 13 H s
46 2.230555 2 C pz 75 -1.463228 3 C pz
133 0.927355 5 C pz 249 -0.573030 9 C pz
191 -0.294097 7 C pz 17 -0.273329 1 O pz
162 -0.229159 6 C pz 104 0.224570 4 O pz
Vector 45 Occ=0.000000D+00 E= 3.117337D-02
MO Center= 1.2D+00, 2.2D-01, -7.8D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.378424 5 C s 161 4.426287 6 C py
354 -4.427811 17 H s 324 -4.134838 14 H s
248 -3.678791 9 C py 43 -3.594072 2 C s
246 -3.519215 9 C s 334 3.380141 15 H s
72 3.322157 3 C s 190 -3.272900 7 C py
Vector 46 Occ=0.000000D+00 E= 4.267756D-02
MO Center= 6.1D-01, -1.2D-01, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.043181 9 C s 72 -4.375280 3 C s
130 -3.403080 5 C s 161 -3.349842 6 C py
334 -2.864055 15 H s 344 2.780156 16 H s
190 2.757889 7 C py 131 -2.651519 5 C px
364 -2.535613 18 H s 218 -2.395532 8 C px
Vector 47 Occ=0.000000D+00 E= 5.466591D-02
MO Center= 9.6D-01, 8.2D-01, -4.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.047143 5 C s 217 12.862324 8 C s
188 -8.466004 7 C s 43 -8.258341 2 C s
190 6.500992 7 C py 218 -5.909417 8 C px
334 -5.935462 15 H s 159 -5.589248 6 C s
72 5.345165 3 C s 275 -5.263313 10 C s
Vector 48 Occ=0.000000D+00 E= 6.208254D-02
MO Center= 8.8D-01, 4.3D-01, -4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.739529 5 C pz 304 -1.610629 12 H s
75 -1.507452 3 C pz 314 1.493003 13 H s
278 -0.942563 10 C pz 162 -0.913113 6 C pz
220 -0.828529 8 C pz 43 0.631210 2 C s
131 0.576508 5 C px 249 0.442728 9 C pz
Vector 49 Occ=0.000000D+00 E= 6.321154D-02
MO Center= 6.2D-02, -1.1D+00, 4.3D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.267784 2 C s 364 6.410359 18 H s
131 6.369312 5 C px 246 -5.893832 9 C s
248 -5.885574 9 C py 354 -5.867717 17 H s
275 -5.086353 10 C s 74 4.614322 3 C py
277 4.453565 10 C py 217 3.586439 8 C s
Vector 50 Occ=0.000000D+00 E= 7.377163D-02
MO Center= 1.4D-01, -3.7D-01, 6.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.109392 2 C s 131 14.474510 5 C px
246 -9.535232 9 C s 159 -7.159804 6 C s
74 6.671677 3 C py 188 -6.558801 7 C s
130 6.104653 5 C s 72 6.068485 3 C s
45 5.317277 2 C py 73 4.754547 3 C px
Vector 51 Occ=0.000000D+00 E= 7.841232D-02
MO Center= 7.4D-01, 1.6D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.620416 5 C pz 162 -1.510790 6 C pz
304 -1.273199 12 H s 249 1.266075 9 C pz
314 1.231502 13 H s 75 -1.199964 3 C pz
46 -0.748470 2 C pz 278 -0.743670 10 C pz
191 0.503886 7 C pz 313 0.288435 13 H s
Vector 52 Occ=0.000000D+00 E= 9.439697D-02
MO Center= -2.1D+00, -5.1D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.245181 3 C px 43 7.712353 2 C s
188 -7.460542 7 C s 159 -6.703371 6 C s
131 5.631057 5 C px 276 5.468982 10 C px
248 4.675468 9 C py 45 4.575026 2 C py
277 -4.374389 10 C py 364 -4.329484 18 H s
Vector 53 Occ=0.000000D+00 E= 1.006885D-01
MO Center= 2.2D-02, -3.5D-01, 4.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.115249 2 C s 217 23.510976 8 C s
131 18.072291 5 C px 159 -16.477189 6 C s
130 11.467553 5 C s 275 -10.931695 10 C s
246 -9.793330 9 C s 73 7.754521 3 C px
188 -7.693598 7 C s 218 -6.548125 8 C px
Vector 54 Occ=0.000000D+00 E= 1.027536D-01
MO Center= 8.4D-01, 9.3D-02, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.928263 3 C pz 133 -1.911832 5 C pz
191 -1.758340 7 C pz 278 1.734376 10 C pz
162 1.229707 6 C pz 46 -1.008770 2 C pz
304 0.914225 12 H s 314 -0.872660 13 H s
131 -0.483029 5 C px 43 -0.286220 2 C s
Vector 55 Occ=0.000000D+00 E= 1.083784D-01
MO Center= 1.6D+00, -8.8D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.188623 5 C s 72 8.544225 3 C s
131 8.052062 5 C px 364 -7.855388 18 H s
246 -6.700105 9 C s 277 -5.172253 10 C py
344 -4.438538 16 H s 44 3.505686 2 C px
189 3.145530 7 C px 132 3.090560 5 C py
Vector 56 Occ=0.000000D+00 E= 1.127055D-01
MO Center= -1.7D-01, -3.2D-01, 6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.202509 13 H s 304 3.185651 12 H s
46 2.951794 2 C pz 220 1.163285 8 C pz
191 -0.824859 7 C pz 278 -0.796054 10 C pz
303 0.764061 12 H s 313 -0.753206 13 H s
249 0.492693 9 C pz 162 -0.400371 6 C pz
Vector 57 Occ=0.000000D+00 E= 1.184578D-01
MO Center= 2.0D+00, 1.2D+00, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.300006 8 C s 43 -8.295748 2 C s
188 7.024821 7 C s 334 -6.739222 15 H s
190 6.059515 7 C py 277 5.905529 10 C py
247 -5.132256 9 C px 72 -4.742802 3 C s
275 -4.762611 10 C s 344 -3.858964 16 H s
Vector 58 Occ=0.000000D+00 E= 1.222633D-01
MO Center= 2.0D+00, 9.3D-01, -1.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.471700 5 C s 246 -15.100834 9 C s
72 11.295613 3 C s 43 -9.561753 2 C s
219 -8.153774 8 C py 161 6.852410 6 C py
189 6.863379 7 C px 354 5.816094 17 H s
132 5.647603 5 C py 324 -5.643158 14 H s
Vector 59 Occ=0.000000D+00 E= 1.255682D-01
MO Center= 1.1D+00, 2.4D-01, -6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.956193 8 C s 275 -10.882788 10 C s
43 -9.483995 2 C s 248 -9.135850 9 C py
130 7.639963 5 C s 219 -7.650557 8 C py
246 -6.556142 9 C s 73 -5.537951 3 C px
354 -5.101153 17 H s 276 -4.868552 10 C px
Vector 60 Occ=0.000000D+00 E= 1.316932D-01
MO Center= 2.0D+00, 5.2D-03, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.677950 8 C s 188 -16.402673 7 C s
159 -11.447460 6 C s 190 10.059123 7 C py
218 -10.079937 8 C px 130 9.948967 5 C s
364 -8.218133 18 H s 277 -7.534766 10 C py
246 6.630541 9 C s 334 -5.407163 15 H s
Vector 61 Occ=0.000000D+00 E= 1.338627D-01
MO Center= 1.8D+00, 3.7D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 3.660869 8 C pz 249 -3.552937 9 C pz
191 -2.606809 7 C pz 278 2.283405 10 C pz
162 1.423111 6 C pz 133 -0.947370 5 C pz
75 -0.663395 3 C pz 46 0.611990 2 C pz
218 0.604576 8 C px 129 -0.530754 5 C pz
Vector 62 Occ=0.000000D+00 E= 1.354700D-01
MO Center= 1.1D+00, -1.1D+00, -6.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.659427 5 C s 217 21.172039 8 C s
246 -13.720322 9 C s 218 -12.253200 8 C px
131 11.154227 5 C px 72 10.915072 3 C s
248 -10.924412 9 C py 43 -9.931409 2 C s
275 -9.923006 10 C s 161 9.822792 6 C py
Vector 63 Occ=0.000000D+00 E= 1.401437D-01
MO Center= 3.4D-01, 9.7D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.390972 8 C s 43 -15.252960 2 C s
188 -13.475326 7 C s 130 12.911634 5 C s
275 -11.742762 10 C s 159 -11.604451 6 C s
190 11.449073 7 C py 74 -9.990247 3 C py
73 -9.542976 3 C px 161 -9.331098 6 C py
Vector 64 Occ=0.000000D+00 E= 1.414190D-01
MO Center= -4.1D-02, -6.6D-01, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.797918 12 H s 314 -5.681865 13 H s
46 5.243575 2 C pz 133 5.208934 5 C pz
75 -3.639128 3 C pz 162 -2.263948 6 C pz
191 1.095291 7 C pz 43 -1.065151 2 C s
217 0.900259 8 C s 73 -0.842597 3 C px
Vector 65 Occ=0.000000D+00 E= 1.495666D-01
MO Center= 1.5D-01, 7.2D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.724507 2 C s 246 -23.584934 9 C s
188 18.927544 7 C s 74 18.539379 3 C py
73 15.610283 3 C px 131 15.647509 5 C px
130 -12.586471 5 C s 190 -11.368541 7 C py
161 10.646982 6 C py 45 9.282252 2 C py
Vector 66 Occ=0.000000D+00 E= 1.573138D-01
MO Center= 4.8D-02, 1.2D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.276487 2 C pz 304 4.412362 12 H s
314 -4.404390 13 H s 162 3.473316 6 C pz
75 -3.375910 3 C pz 191 -1.858446 7 C pz
249 1.409991 9 C pz 133 -0.743619 5 C pz
220 -0.534708 8 C pz 73 -0.510185 3 C px
Vector 67 Occ=0.000000D+00 E= 1.598997D-01
MO Center= 5.0D-01, -1.2D-01, 7.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.733959 5 C pz 278 -4.626500 10 C pz
314 3.084732 13 H s 304 -3.055459 12 H s
75 -2.492424 3 C pz 191 -1.800780 7 C pz
249 1.500864 9 C pz 131 1.061169 5 C px
46 -0.985236 2 C pz 220 0.707764 8 C pz
Vector 68 Occ=0.000000D+00 E= 1.628416D-01
MO Center= -1.1D+00, -1.2D+00, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.295194 9 C s 131 -12.519598 5 C px
43 -11.704360 2 C s 72 -9.721616 3 C s
276 -8.733074 10 C px 130 -7.968606 5 C s
73 -7.751490 3 C px 44 -6.300856 2 C px
189 -5.482939 7 C px 74 -4.988438 3 C py
Vector 69 Occ=0.000000D+00 E= 1.689563D-01
MO Center= -3.4D-02, 1.1D+00, 5.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.473333 2 C s 188 17.089609 7 C s
246 -11.891083 9 C s 74 11.352564 3 C py
219 -10.147327 8 C py 275 -10.045343 10 C s
217 9.631257 8 C s 130 -8.724251 5 C s
159 -6.805998 6 C s 73 6.224081 3 C px
Vector 70 Occ=0.000000D+00 E= 1.758675D-01
MO Center= 3.8D-01, -3.9D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 4.240865 5 C pz 191 3.842579 7 C pz
162 -3.783870 6 C pz 220 -3.770878 8 C pz
249 3.157206 9 C pz 278 -3.123368 10 C pz
304 -1.939599 12 H s 314 1.764423 13 H s
313 -1.571706 13 H s 303 1.535928 12 H s
Vector 71 Occ=0.000000D+00 E= 1.776684D-01
MO Center= 5.8D-01, 2.8D-01, 1.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.149903 8 C s 275 -13.843732 10 C s
159 -13.485497 6 C s 130 11.631193 5 C s
188 -9.285590 7 C s 189 -7.419931 7 C px
248 -7.082405 9 C py 161 6.829303 6 C py
247 -6.480629 9 C px 246 -5.761292 9 C s
Vector 72 Occ=0.000000D+00 E= 1.841753D-01
MO Center= 1.0D+00, 6.7D-02, -5.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.589150 5 C s 188 -25.296165 7 C s
43 -22.681957 2 C s 72 16.706831 3 C s
74 -12.677552 3 C py 218 -11.427247 8 C px
247 9.158318 9 C px 132 7.316502 5 C py
364 7.307631 18 H s 45 -6.350803 2 C py
Vector 73 Occ=0.000000D+00 E= 1.876319D-01
MO Center= 6.5D-01, -9.8D-01, -2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.466666 7 C s 130 -16.528085 5 C s
72 -16.358998 3 C s 277 14.893213 10 C py
248 -14.749517 9 C py 364 14.416902 18 H s
276 -12.848329 10 C px 217 12.286644 8 C s
132 -11.549403 5 C py 275 -8.975267 10 C s
Vector 74 Occ=0.000000D+00 E= 2.010666D-01
MO Center= 4.3D-03, -2.4D-01, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.370178 7 C s 246 -28.523100 9 C s
219 -20.654397 8 C py 275 -18.264514 10 C s
43 17.112389 2 C s 248 -15.922521 9 C py
130 -14.229585 5 C s 247 -9.296338 9 C px
217 7.610381 8 C s 72 -7.487730 3 C s
Vector 75 Occ=0.000000D+00 E= 2.110083D-01
MO Center= 8.1D-01, -7.0D-02, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 62.933769 9 C s 130 -54.639726 5 C s
72 -37.916838 3 C s 217 -34.401980 8 C s
275 27.757501 10 C s 219 26.703176 8 C py
43 23.644056 2 C s 131 -21.396927 5 C px
189 -20.867451 7 C px 161 -18.114706 6 C py
Vector 76 Occ=0.000000D+00 E= 2.201428D-01
MO Center= 8.4D-01, 2.6D-01, -3.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 59.716471 8 C s 159 -42.855555 6 C s
43 34.522385 2 C s 189 -26.332165 7 C px
188 -26.193629 7 C s 275 -23.916716 10 C s
72 -20.850777 3 C s 246 19.623409 9 C s
219 15.706430 8 C py 190 14.020419 7 C py
Vector 77 Occ=0.000000D+00 E= 2.218539D-01
MO Center= 2.0D-01, -8.6D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 5.871624 10 C pz 249 -5.192541 9 C pz
220 4.185397 8 C pz 133 -4.082218 5 C pz
162 3.976000 6 C pz 191 -3.864101 7 C pz
217 2.818651 8 C s 313 -1.654387 13 H s
46 1.628374 2 C pz 303 1.538458 12 H s
Vector 78 Occ=0.000000D+00 E= 2.231076D-01
MO Center= 2.5D-01, -1.2D-01, 8.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 57.182529 8 C s 130 37.810219 5 C s
246 -29.343818 9 C s 131 27.903296 5 C px
275 -27.156320 10 C s 159 -21.317981 6 C s
248 -16.354324 9 C py 72 13.057078 3 C s
132 12.454634 5 C py 219 -12.514286 8 C py
Vector 79 Occ=0.000000D+00 E= 2.258844D-01
MO Center= 5.3D-01, 3.1D-02, -9.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.442692 2 C s 131 47.266759 5 C px
188 -43.884820 7 C s 159 -31.646929 6 C s
130 30.774803 5 C s 72 29.234882 3 C s
74 24.284083 3 C py 246 -20.978439 9 C s
247 20.825495 9 C px 73 20.589150 3 C px
Vector 80 Occ=0.000000D+00 E= 2.343684D-01
MO Center= 3.8D-01, 1.3D-01, 8.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.354008 2 C s 74 13.104340 3 C py
130 -12.941236 5 C s 73 10.765885 3 C px
246 7.223289 9 C s 72 -6.277200 3 C s
219 6.260605 8 C py 132 -6.090514 5 C py
189 -5.717637 7 C px 45 5.183782 2 C py
Vector 81 Occ=0.000000D+00 E= 2.599294D-01
MO Center= -1.6D+00, -4.0D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.935041 7 C s 159 15.190599 6 C s
217 -14.095501 8 C s 130 -11.896266 5 C s
190 -11.568894 7 C py 73 -10.051263 3 C px
132 -9.492633 5 C py 131 -9.237934 5 C px
43 -7.403588 2 C s 248 -6.761225 9 C py
Vector 82 Occ=0.000000D+00 E= 2.687807D-01
MO Center= -1.1D-01, 4.8D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.671564 2 C s 159 -9.033835 6 C s
217 9.059772 8 C s 74 8.235043 3 C py
131 7.491591 5 C px 130 -4.918369 5 C s
190 4.881418 7 C py 68 -4.636189 3 C s
72 -4.626495 3 C s 218 -4.588715 8 C px
Vector 83 Occ=0.000000D+00 E= 2.696129D-01
MO Center= -1.5D+00, 3.0D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.550257 2 C s 133 5.357775 5 C pz
304 -3.808963 12 H s 46 -3.609896 2 C pz
162 -3.472888 6 C pz 131 3.382076 5 C px
74 3.356588 3 C py 314 3.363450 13 H s
159 -3.243521 6 C s 278 -2.874063 10 C pz
Vector 84 Occ=0.000000D+00 E= 2.738080D-01
MO Center= 6.1D-01, -2.5D-01, -1.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 50.135132 7 C s 217 31.128993 8 C s
219 -27.984254 8 C py 275 -25.301616 10 C s
248 -25.051248 9 C py 247 -22.873784 9 C px
246 -21.362712 9 C s 72 -17.611633 3 C s
160 -14.410365 6 C px 277 14.267922 10 C py
Vector 85 Occ=0.000000D+00 E= 2.767961D-01
MO Center= 7.7D-01, 3.0D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 47.252879 9 C s 217 43.221587 8 C s
188 -41.599277 7 C s 43 -28.013271 2 C s
189 -23.915278 7 C px 219 23.718146 8 C py
276 -18.035194 10 C px 159 -16.085739 6 C s
161 -15.235678 6 C py 73 -14.978993 3 C px
Vector 86 Occ=0.000000D+00 E= 2.843022D-01
MO Center= -2.3D-01, 1.4D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -30.646909 8 C s 72 28.581476 3 C s
130 23.029078 5 C s 188 -21.342181 7 C s
161 20.005209 6 C py 246 -15.958697 9 C s
247 13.864703 9 C px 275 13.635132 10 C s
276 13.251957 10 C px 73 13.168738 3 C px
Vector 87 Occ=0.000000D+00 E= 2.941476D-01
MO Center= -4.8D-02, 2.7D-01, 2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.735577 8 C s 43 -31.433885 2 C s
276 -20.228338 10 C px 73 -18.008803 3 C px
160 -14.707968 6 C px 247 -14.649211 9 C px
275 -13.931471 10 C s 219 -12.873561 8 C py
74 -10.465449 3 C py 130 10.388703 5 C s
Vector 88 Occ=0.000000D+00 E= 2.956343D-01
MO Center= -2.5D+00, -9.9D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.498069 2 C pz 314 -6.412550 13 H s
304 6.099426 12 H s 75 -6.052161 3 C pz
17 -2.852465 1 O pz 217 -2.528981 8 C s
313 -2.209235 13 H s 104 2.019815 4 O pz
43 1.945734 2 C s 303 1.838726 12 H s
Vector 89 Occ=0.000000D+00 E= 2.970861D-01
MO Center= 8.1D-01, -3.0D-01, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.111315 8 C s 43 -30.571074 2 C s
130 24.345330 5 C s 275 -19.342990 10 C s
248 -15.513893 9 C py 74 -14.712661 3 C py
218 -14.521997 8 C px 73 -12.134482 3 C px
219 -10.557309 8 C py 276 -10.272645 10 C px
Vector 90 Occ=0.000000D+00 E= 3.035720D-01
MO Center= -6.6D-01, -6.2D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 47.126681 9 C s 72 -35.208510 3 C s
131 -31.273339 5 C px 43 -30.024746 2 C s
130 -23.741167 5 C s 276 -23.154751 10 C px
217 20.602380 8 C s 161 -20.274275 6 C py
73 -17.943495 3 C px 189 -16.564711 7 C px
Vector 91 Occ=0.000000D+00 E= 3.142504D-01
MO Center= -7.3D-01, -2.5D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 28.042987 3 C py 43 23.815754 2 C s
131 15.074763 5 C px 159 -14.205261 6 C s
73 12.924109 3 C px 132 -12.300732 5 C py
248 -11.339329 9 C py 246 -11.155265 9 C s
130 -9.444469 5 C s 277 7.860486 10 C py
Vector 92 Occ=0.000000D+00 E= 3.286512D-01
MO Center= 9.4D-01, 1.1D-01, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.149000 2 C s 130 -25.554718 5 C s
188 21.600243 7 C s 190 -14.020114 7 C py
72 -12.688292 3 C s 74 10.546344 3 C py
132 -9.347189 5 C py 334 8.836531 15 H s
73 8.053760 3 C px 248 -7.450482 9 C py
Vector 93 Occ=0.000000D+00 E= 3.394859D-01
MO Center= 3.3D-01, 6.1D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -27.108447 6 C s 43 26.749048 2 C s
188 -22.602500 7 C s 217 21.301711 8 C s
74 17.642817 3 C py 218 -17.002890 8 C px
73 14.511384 3 C px 190 13.233075 7 C py
277 -11.346311 10 C py 248 9.246317 9 C py
Vector 94 Occ=0.000000D+00 E= 3.410338D-01
MO Center= 1.7D+00, 6.0D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.286943 8 C s 248 -22.994253 9 C py
275 -19.977990 10 C s 188 18.730824 7 C s
276 -15.265753 10 C px 160 -15.023546 6 C px
218 -11.570548 8 C px 72 -11.512472 3 C s
246 -9.865610 9 C s 219 -9.452864 8 C py
Vector 95 Occ=0.000000D+00 E= 3.565628D-01
MO Center= 1.9D-01, 1.7D-01, 2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.757480 2 C s 217 -22.711889 8 C s
74 17.667164 3 C py 161 15.617976 6 C py
130 -14.684479 5 C s 73 14.327689 3 C px
190 -13.826863 7 C py 132 -12.421441 5 C py
276 12.233325 10 C px 246 -12.108521 9 C s
Vector 96 Occ=0.000000D+00 E= 3.618978D-01
MO Center= -6.9D-01, -6.5D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.501883 8 C s 72 -25.307283 3 C s
43 -22.243582 2 C s 276 -21.730531 10 C px
275 -19.040112 10 C s 74 -16.869471 3 C py
160 -16.849800 6 C px 73 -15.286122 3 C px
246 14.388491 9 C s 161 -14.262251 6 C py
Vector 97 Occ=0.000000D+00 E= 3.762489D-01
MO Center= -1.9D-02, -9.9D-02, 4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.009760 5 C s 217 17.146659 8 C s
43 -13.869263 2 C s 188 -13.931422 7 C s
68 7.436196 3 C s 14 7.309855 1 O s
72 6.195593 3 C s 190 5.968937 7 C py
126 -5.276473 5 C s 159 -5.231241 6 C s
Vector 98 Occ=0.000000D+00 E= 3.966853D-01
MO Center= -1.0D+00, -8.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.147260 5 C s 43 -31.269671 2 C s
72 31.402714 3 C s 246 -26.037008 9 C s
188 -18.122369 7 C s 14 14.113289 1 O s
160 14.121242 6 C px 189 13.163638 7 C px
161 12.685159 6 C py 276 11.711723 10 C px
Vector 99 Occ=0.000000D+00 E= 4.030872D-01
MO Center= -9.9D-01, 4.3D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.653846 2 C s 217 18.047327 8 C s
74 16.896177 3 C py 131 16.162054 5 C px
159 -15.984535 6 C s 73 15.022781 3 C px
275 -11.497722 10 C s 246 -10.868883 9 C s
188 9.055725 7 C s 130 -8.373151 5 C s
Vector 100 Occ=0.000000D+00 E= 4.156194D-01
MO Center= 1.0D+00, 2.8D-01, -5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.234368 5 C s 131 26.754506 5 C px
246 -24.237773 9 C s 72 19.766243 3 C s
217 16.851360 8 C s 161 14.270933 6 C py
188 -12.610393 7 C s 159 -11.984256 6 C s
275 -9.646608 10 C s 248 -9.529349 9 C py
Vector 101 Occ=0.000000D+00 E= 4.399386D-01
MO Center= 1.4D+00, 5.4D-01, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.437848 8 C s 72 -9.533494 3 C s
188 9.332660 7 C s 276 -8.204980 10 C px
275 -7.780997 10 C s 160 -6.400380 6 C px
242 6.098132 9 C s 248 -5.975404 9 C py
155 -5.654655 6 C s 74 -5.330181 3 C py
Vector 102 Occ=0.000000D+00 E= 4.423292D-01
MO Center= 1.8D+00, 6.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.489494 2 C s 217 -15.129967 8 C s
276 11.125128 10 C px 74 9.148204 3 C py
246 -8.118741 9 C s 131 7.866451 5 C px
73 7.602578 3 C px 218 6.328471 8 C px
72 6.005825 3 C s 160 5.613183 6 C px
Vector 103 Occ=0.000000D+00 E= 4.469289D-01
MO Center= 9.8D-01, 3.7D-01, -5.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.889644 5 C pz 75 -1.171734 3 C pz
278 -1.046282 10 C pz 162 -0.821641 6 C pz
42 -0.796732 2 C pz 71 0.655352 3 C pz
46 0.490980 2 C pz 202 0.400882 7 C dyz
229 0.378748 8 C dxz 289 -0.365480 10 C dyz
Vector 104 Occ=0.000000D+00 E= 4.592802D-01
MO Center= 3.3D-01, 2.6D-01, 8.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.301172 8 C s 130 10.468705 5 C s
131 9.711785 5 C px 246 -8.723188 9 C s
74 -8.027901 3 C py 132 7.730498 5 C py
101 7.361804 4 O s 275 -7.040557 10 C s
155 -5.739782 6 C s 73 -5.403250 3 C px
Vector 105 Occ=0.000000D+00 E= 4.653238D-01
MO Center= -1.5D+00, -1.3D+00, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.413325 2 C pz 314 -3.783823 13 H s
304 3.764773 12 H s 303 2.560994 12 H s
313 -2.550960 13 H s 75 -1.715983 3 C pz
278 1.207172 10 C pz 17 -1.066884 1 O pz
302 -0.897993 12 H s 312 0.875468 13 H s
Vector 106 Occ=0.000000D+00 E= 4.748228D-01
MO Center= -4.7D-02, -7.7D-02, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.398413 2 C s 130 -15.886187 5 C s
72 -11.753016 3 C s 246 11.576225 9 C s
189 -7.969141 7 C px 161 -6.856585 6 C py
68 6.780942 3 C s 219 6.632653 8 C py
39 5.867646 2 C s 74 5.633081 3 C py
Vector 107 Occ=0.000000D+00 E= 4.864071D-01
MO Center= 2.9D-01, 5.5D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.541319 2 C s 130 -25.741970 5 C s
188 16.810422 7 C s 72 -14.808689 3 C s
74 10.697046 3 C py 190 -6.852735 7 C py
160 -6.741520 6 C px 132 -6.557315 5 C py
218 6.424585 8 C px 217 -6.321008 8 C s
Vector 108 Occ=0.000000D+00 E= 4.957025D-01
MO Center= 2.9D-03, -4.2D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.685738 8 C s 275 -15.781387 10 C s
72 -11.657274 3 C s 276 -11.392099 10 C px
248 -10.774416 9 C py 131 -10.229083 5 C px
68 -9.481408 3 C s 43 -9.132237 2 C s
74 -8.754022 3 C py 161 -8.173697 6 C py
Vector 109 Occ=0.000000D+00 E= 5.041350D-01
MO Center= -4.3D-01, -9.0D-01, 9.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.326765 10 C pz 314 -0.798106 13 H s
274 -0.764994 10 C pz 304 0.692884 12 H s
246 -0.688800 9 C s 86 0.668825 3 C dyz
249 -0.648742 9 C pz 188 0.622652 7 C s
271 -0.621731 10 C s 43 0.608889 2 C s
Vector 110 Occ=0.000000D+00 E= 5.086277D-01
MO Center= 1.1D+00, -2.6D-01, -9.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.146172 9 C s 271 10.077835 10 C s
242 -8.951328 9 C s 72 -8.120039 3 C s
130 -6.625834 5 C s 188 -6.126490 7 C s
131 -5.797646 5 C px 161 -5.756300 6 C py
218 -4.791040 8 C px 74 -4.420895 3 C py
Vector 111 Occ=0.000000D+00 E= 5.178995D-01
MO Center= -1.8D-01, 3.8D-02, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.522598 7 C s 130 13.254199 5 C s
217 12.307046 8 C s 131 10.872775 5 C px
39 9.854256 2 C s 132 9.835831 5 C py
155 -6.416910 6 C s 74 -6.164836 3 C py
277 -5.834497 10 C py 73 -5.632508 3 C px
Vector 112 Occ=0.000000D+00 E= 5.207612D-01
MO Center= 1.5D+00, 7.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.268688 7 C s 217 -11.395751 8 C s
43 11.102318 2 C s 130 -9.829677 5 C s
213 9.236943 8 C s 184 -8.852257 7 C s
74 6.658581 3 C py 246 -6.236537 9 C s
155 5.991445 6 C s 248 -5.613959 9 C py
Vector 113 Occ=0.000000D+00 E= 5.218925D-01
MO Center= 2.4D+00, 5.1D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.365356 2 C pz 188 1.281203 7 C s
314 -1.265694 13 H s 304 1.237292 12 H s
43 0.923830 2 C s 217 -0.926900 8 C s
216 -0.867690 8 C pz 130 -0.854094 5 C s
245 -0.783473 9 C pz 213 0.672691 8 C s
Vector 114 Occ=0.000000D+00 E= 5.307635D-01
MO Center= 1.0D+00, 5.1D-01, -5.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.621860 5 C pz 191 0.941508 7 C pz
278 -0.835447 10 C pz 187 -0.830814 7 C pz
42 -0.786385 2 C pz 303 -0.769801 12 H s
313 0.757376 13 H s 245 0.660834 9 C pz
75 -0.645498 3 C pz 158 -0.639442 6 C pz
Vector 115 Occ=0.000000D+00 E= 5.625741D-01
MO Center= -4.0D-01, -8.0D-01, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.242967 2 C pz 313 -3.173746 13 H s
303 2.965020 12 H s 46 2.750709 2 C pz
75 -2.737600 3 C pz 278 1.094044 10 C pz
249 -1.012648 9 C pz 162 0.963129 6 C pz
304 0.906501 12 H s 314 -0.818400 13 H s
Vector 116 Occ=0.000000D+00 E= 5.647834D-01
MO Center= -8.0D-01, -6.6D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.585269 2 C s 217 11.380590 8 C s
130 -10.399380 5 C s 72 -10.101189 3 C s
39 7.762088 2 C s 188 7.143338 7 C s
159 -6.521290 6 C s 160 -6.442249 6 C px
275 -5.709381 10 C s 45 5.441816 2 C py
Vector 117 Occ=0.000000D+00 E= 5.720912D-01
MO Center= 3.7D-01, 1.5D-01, 7.7D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.648354 5 C pz 304 2.003735 12 H s
46 1.983277 2 C pz 314 -1.978027 13 H s
75 -1.850661 3 C pz 42 -1.265088 2 C pz
278 -1.182831 10 C pz 249 1.138095 9 C pz
158 -0.901158 6 C pz 245 -0.848735 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.851431D-01
MO Center= -5.4D-01, -5.9D-02, 9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.736978 2 C s 246 18.263121 9 C s
72 -16.582397 3 C s 130 -15.612091 5 C s
217 14.551197 8 C s 159 -14.261310 6 C s
189 -12.347931 7 C px 219 9.982687 8 C py
161 -9.913113 6 C py 74 8.616020 3 C py
Vector 119 Occ=0.000000D+00 E= 5.956633D-01
MO Center= 1.0D+00, 2.8D-01, -5.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.362734 2 C pz 133 1.746882 5 C pz
216 -1.477102 8 C pz 220 1.438657 8 C pz
71 -1.225021 3 C pz 313 -1.159324 13 H s
304 -1.144665 12 H s 314 1.134001 13 H s
303 1.118027 12 H s 187 0.833540 7 C pz
Vector 120 Occ=0.000000D+00 E= 6.104744D-01
MO Center= -1.5D+00, -1.4D+00, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 25.893898 9 C s 72 -18.215435 3 C s
130 -16.365671 5 C s 131 -13.037862 5 C px
73 -12.150161 3 C px 161 -10.976893 6 C py
276 -10.411287 10 C px 43 -9.840444 2 C s
74 -9.308029 3 C py 159 8.738406 6 C s
Vector 121 Occ=0.000000D+00 E= 6.147182D-01
MO Center= 7.5D-01, 8.8D-02, -6.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.393984 8 C s 43 -4.292513 2 C s
72 -3.124635 3 C s 276 -2.874699 10 C px
246 2.854647 9 C s 213 -2.828494 8 C s
131 -2.599483 5 C px 242 2.552558 9 C s
271 -2.119030 10 C s 184 2.107514 7 C s
Vector 122 Occ=0.000000D+00 E= 6.152678D-01
MO Center= 1.0D+00, 2.3D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.721871 8 C s 43 -18.888740 2 C s
72 -14.896562 3 C s 246 14.842963 9 C s
276 -13.416382 10 C px 131 -12.262927 5 C px
213 -10.969830 8 C s 242 9.782663 9 C s
73 -9.623229 3 C px 184 8.783650 7 C s
Vector 123 Occ=0.000000D+00 E= 6.231646D-01
MO Center= 4.2D-01, 1.9D-01, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.646856 8 C s 130 16.048305 5 C s
68 14.020913 3 C s 188 -12.631375 7 C s
159 -11.874242 6 C s 131 10.986901 5 C px
275 -10.984849 10 C s 242 9.551833 9 C s
248 -8.818721 9 C py 276 -7.787672 10 C px
Vector 124 Occ=0.000000D+00 E= 6.301835D-01
MO Center= 2.5D-02, -1.5D-01, 3.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.729593 2 C pz 71 -1.166337 3 C pz
191 1.106205 7 C pz 43 -1.099328 2 C s
129 0.994149 5 C pz 220 -0.910418 8 C pz
303 0.897029 12 H s 187 -0.790275 7 C pz
302 0.775194 12 H s 312 -0.763146 13 H s
Vector 125 Occ=0.000000D+00 E= 6.326970D-01
MO Center= 1.4D-01, -3.8D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.727349 2 C s 39 17.909306 2 C s
74 15.540252 3 C py 73 14.961793 3 C px
159 -12.376550 6 C s 131 9.836737 5 C px
155 9.326211 6 C s 277 -8.698931 10 C py
213 -8.643228 8 C s 68 -8.224124 3 C s
Vector 126 Occ=0.000000D+00 E= 6.416294D-01
MO Center= 2.0D+00, 5.0D-01, -1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.292137 8 C s 159 -24.883477 6 C s
130 21.401263 5 C s 188 -20.177086 7 C s
131 17.780416 5 C px 275 -17.156034 10 C s
213 -14.255305 8 C s 184 12.914846 7 C s
43 12.650808 2 C s 246 -12.395604 9 C s
Vector 127 Occ=0.000000D+00 E= 6.477541D-01
MO Center= 1.2D+00, 3.0D-01, -7.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.189401 5 C pz 278 -3.092180 10 C pz
249 2.770021 9 C pz 162 -2.715828 6 C pz
220 -2.591009 8 C pz 191 2.461034 7 C pz
216 1.486508 8 C pz 245 -1.464456 9 C pz
158 1.417852 6 C pz 129 -1.342733 5 C pz
Vector 128 Occ=0.000000D+00 E= 6.515377D-01
MO Center= 1.2D+00, 6.2D-01, -7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.758865 7 C s 246 -19.711117 9 C s
219 -19.099753 8 C py 275 -15.190506 10 C s
217 14.938176 8 C s 247 -13.852056 9 C px
248 -12.226707 9 C py 155 10.258417 6 C s
277 7.880200 10 C py 160 -7.333329 6 C px
Vector 129 Occ=0.000000D+00 E= 6.644538D-01
MO Center= 1.6D-01, -5.6D-01, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.368756 2 C s 131 16.910908 5 C px
130 -12.437686 5 C s 74 11.363443 3 C py
73 9.426107 3 C px 159 -9.164182 6 C s
213 8.626345 8 C s 68 -7.892903 3 C s
45 7.037151 2 C py 39 6.775229 2 C s
Vector 130 Occ=0.000000D+00 E= 6.668366D-01
MO Center= 8.8D-01, 2.8D-01, -5.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.205741 2 C s 129 -1.402890 5 C pz
133 1.122398 5 C pz 46 -0.979369 2 C pz
131 0.929967 5 C px 71 0.845237 3 C pz
130 -0.779404 5 C s 304 -0.727355 12 H s
74 0.696962 3 C py 303 -0.638739 12 H s
Vector 131 Occ=0.000000D+00 E= 6.769984D-01
MO Center= 1.1D+00, 4.2D-01, -6.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.398599 10 C pz 274 -0.928237 10 C pz
249 -0.885708 9 C pz 133 -0.845202 5 C pz
46 0.828517 2 C pz 313 -0.818937 13 H s
43 0.813907 2 C s 42 0.771157 2 C pz
187 0.732172 7 C pz 314 -0.723556 13 H s
Vector 132 Occ=0.000000D+00 E= 6.782416D-01
MO Center= 7.7D-01, 1.5D+00, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.527833 5 C s 217 24.040991 8 C s
246 -13.665830 9 C s 188 -12.643563 7 C s
218 -12.658467 8 C px 275 -12.098560 10 C s
131 11.879312 5 C px 72 11.743743 3 C s
161 11.581805 6 C py 184 11.389901 7 C s
Vector 133 Occ=0.000000D+00 E= 6.835783D-01
MO Center= 1.9D+00, -3.1D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 47.241330 8 C s 130 36.970528 5 C s
131 23.654695 5 C px 275 -22.378935 10 C s
246 -21.545909 9 C s 159 -20.817084 6 C s
218 -19.218463 8 C px 188 -18.360828 7 C s
248 -14.452867 9 C py 242 13.051729 9 C s
Vector 134 Occ=0.000000D+00 E= 6.879922D-01
MO Center= 1.6D+00, 9.7D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.263806 7 C s 190 -22.337634 7 C py
43 19.464652 2 C s 130 -17.478150 5 C s
246 -16.892056 9 C s 217 -16.785196 8 C s
132 -15.038633 5 C py 248 -13.542296 9 C py
277 13.179728 10 C py 161 12.705695 6 C py
Vector 135 Occ=0.000000D+00 E= 6.956394D-01
MO Center= 6.4D-01, 8.9D-02, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.277581 3 C pz 42 -0.850778 2 C pz
129 -0.747982 5 C pz 231 -0.558486 8 C dyz
55 -0.551996 2 C dxz 200 -0.508661 7 C dxz
274 0.503971 10 C pz 302 -0.453074 12 H s
312 0.453602 13 H s 278 -0.387922 10 C pz
Vector 136 Occ=0.000000D+00 E= 7.109935D-01
MO Center= 4.3D-01, 2.7D-01, 2.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.646426 2 C s 74 10.931199 3 C py
155 8.621279 6 C s 159 -7.480900 6 C s
73 7.437920 3 C px 271 -6.874402 10 C s
126 -6.839696 5 C s 219 6.516427 8 C py
130 -6.098373 5 C s 39 -5.820823 2 C s
Vector 137 Occ=0.000000D+00 E= 7.194261D-01
MO Center= 7.9D-01, -9.9D-02, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.480833 9 C s 131 -11.459886 5 C px
39 -9.898837 2 C s 43 -9.231902 2 C s
242 -8.957555 9 C s 188 -8.706245 7 C s
271 8.101470 10 C s 248 7.909989 9 C py
74 -7.124946 3 C py 126 7.079802 5 C s
Vector 138 Occ=0.000000D+00 E= 7.311054D-01
MO Center= -5.1D-02, -9.3D-02, 4.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.492847 3 C s 126 -15.484441 5 C s
271 10.995147 10 C s 39 -7.745871 2 C s
217 7.317385 8 C s 184 6.966336 7 C s
188 -6.851687 7 C s 43 -6.485077 2 C s
130 6.472385 5 C s 14 6.328221 1 O s
Vector 139 Occ=0.000000D+00 E= 7.450158D-01
MO Center= 5.1D-01, 1.2D-01, -3.5D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.705620 5 C pz 46 1.624983 2 C pz
133 -1.544937 5 C pz 42 1.456007 2 C pz
71 -1.285811 3 C pz 278 1.201656 10 C pz
314 -1.192097 13 H s 162 1.183228 6 C pz
304 1.174296 12 H s 313 -0.999481 13 H s
Vector 140 Occ=0.000000D+00 E= 7.714216D-01
MO Center= 3.5D-01, 1.7D-01, 8.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.286475 2 C pz 71 -1.093720 3 C pz
274 -0.723388 10 C pz 187 -0.628803 7 C pz
313 -0.607478 13 H s 303 0.579370 12 H s
158 0.471152 6 C pz 340 0.467050 15 H pz
245 0.416442 9 C pz 129 0.409736 5 C pz
Vector 141 Occ=0.000000D+00 E= 7.802398D-01
MO Center= 1.6D+00, 5.3D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -14.838126 6 C s 126 14.021656 5 C s
271 -14.067219 10 C s 184 13.789269 7 C s
213 -11.775640 8 C s 242 10.783593 9 C s
127 5.869875 5 C px 218 5.467341 8 C px
39 5.207324 2 C s 214 5.051649 8 C px
Vector 142 Occ=0.000000D+00 E= 7.876500D-01
MO Center= 8.6D-01, 7.2D-03, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 18.129884 9 C s 39 13.442617 2 C s
217 13.304472 8 C s 188 -9.931526 7 C s
242 -9.659645 9 C s 43 -8.266294 2 C s
72 -7.958693 3 C s 190 7.889607 7 C py
215 -7.439500 8 C py 276 -7.378447 10 C px
Vector 143 Occ=0.000000D+00 E= 7.998914D-01
MO Center= 1.1D+00, 1.2D-01, -7.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.929544 3 C s 217 -12.786722 8 C s
188 -12.661956 7 C s 130 11.356657 5 C s
39 -8.579011 2 C s 276 7.560650 10 C px
275 7.254705 10 C s 248 6.421074 9 C py
161 6.249329 6 C py 160 6.056423 6 C px
Vector 144 Occ=0.000000D+00 E= 8.012733D-01
MO Center= -2.5D-01, -1.5D-01, 7.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.173627 3 C s 217 -3.187585 8 C s
130 2.639851 5 C s 188 -2.367024 7 C s
39 -1.974491 2 C s 276 1.858023 10 C px
161 1.605951 6 C py 275 1.595754 10 C s
160 1.445520 6 C px 246 -1.402200 9 C s
Vector 145 Occ=0.000000D+00 E= 8.134557D-01
MO Center= 4.4D-02, 3.0D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.879332 2 C s 39 8.720806 2 C s
188 7.347738 7 C s 185 -6.031493 7 C px
74 -5.996931 3 C py 271 5.760260 10 C s
217 5.551834 8 C s 70 5.264460 3 C py
215 5.186564 8 C py 219 -5.094480 8 C py
Vector 146 Occ=0.000000D+00 E= 8.553948D-01
MO Center= -4.4D-02, -2.0D-01, 5.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.007620 2 C s 128 9.091153 5 C py
43 8.061440 2 C s 272 -8.004215 10 C px
130 -7.831298 5 C s 155 -6.922621 6 C s
14 -5.863185 1 O s 156 5.556825 6 C px
242 5.178479 9 C s 188 5.133351 7 C s
Vector 147 Occ=0.000000D+00 E= 8.724969D-01
MO Center= 7.5D-01, -1.8D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.071494 8 C s 126 18.030762 5 C s
39 15.743281 2 C s 68 -14.358916 3 C s
43 -10.495524 2 C s 276 -9.499585 10 C px
73 -8.481151 3 C px 272 7.919929 10 C px
74 -7.756202 3 C py 275 -7.572901 10 C s
Vector 148 Occ=0.000000D+00 E= 9.281135D-01
MO Center= 3.5D-03, -5.2D-01, 4.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.117706 5 C pz 274 1.061425 10 C pz
86 1.027291 3 C dyz 278 -0.979201 10 C pz
245 -0.852104 9 C pz 129 -0.813779 5 C pz
84 0.650106 3 C dxz 360 0.609396 17 H pz
289 0.560082 10 C dyz 249 0.553429 9 C pz
Vector 149 Occ=0.000000D+00 E= 9.394364D-01
MO Center= 1.1D-02, -2.5D-01, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.598810 10 C s 128 14.974090 5 C py
155 -14.972353 6 C s 217 -8.627392 8 C s
70 -7.322787 3 C py 157 7.272927 6 C py
72 6.848244 3 C s 246 -6.666429 9 C s
273 6.651288 10 C py 186 -6.183435 7 C py
Vector 150 Occ=0.000000D+00 E= 9.419971D-01
MO Center= 6.6D-01, 2.9D-01, -1.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 4.458440 7 C py 244 3.788909 9 C py
273 -3.722887 10 C py 128 3.258754 5 C py
157 -3.237824 6 C py 243 -2.414413 9 C px
184 -1.989684 7 C s 362 -1.899492 18 H s
242 1.877729 9 C s 332 -1.844732 15 H s
Vector 151 Occ=0.000000D+00 E= 9.521376D-01
MO Center= 7.7D-01, 6.8D-02, -3.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.350991 2 C pz 42 1.149858 2 C pz
304 1.103774 12 H s 314 -1.095244 13 H s
274 -1.079347 10 C pz 258 -0.741571 9 C dxz
84 0.682211 3 C dxz 340 0.679972 15 H pz
57 -0.654186 2 C dyz 75 -0.613134 3 C pz
Vector 152 Occ=0.000000D+00 E= 9.570059D-01
MO Center= 5.5D-02, 4.9D-04, 3.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.474124 5 C s 246 -12.380408 9 C s
131 11.001899 5 C px 72 9.810805 3 C s
127 -7.708933 5 C px 188 -7.416656 7 C s
68 -7.265097 3 C s 271 7.037463 10 C s
132 5.069775 5 C py 242 -4.983203 9 C s
Vector 153 Occ=0.000000D+00 E= 9.839189D-01
MO Center= -6.8D-02, -6.6D-02, 4.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.566083 10 C s 126 8.798782 5 C s
213 8.100881 8 C s 242 -7.617880 9 C s
188 -6.354383 7 C s 214 -6.041880 8 C px
69 -4.994275 3 C px 39 -4.767303 2 C s
277 -4.541018 10 C py 128 4.464378 5 C py
Vector 154 Occ=0.000000D+00 E= 1.000743D+00
MO Center= -5.0D-01, -8.1D-01, 6.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.101926 2 C pz 71 -1.271498 3 C pz
129 1.101372 5 C pz 158 -1.010114 6 C pz
303 0.879734 12 H s 313 -0.870159 13 H s
274 -0.825377 10 C pz 187 0.789543 7 C pz
86 0.774173 3 C dyz 55 -0.741937 2 C dxz
Vector 155 Occ=0.000000D+00 E= 1.005120D+00
MO Center= 1.8D-01, -8.3D-02, 5.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.503338 5 C py 131 5.294940 5 C px
43 5.267315 2 C s 188 -5.222429 7 C s
242 4.823116 9 C s 68 -4.737790 3 C s
39 4.615568 2 C s 276 4.631534 10 C px
277 -4.464501 10 C py 156 4.125882 6 C px
Vector 156 Occ=0.000000D+00 E= 1.013124D+00
MO Center= 7.7D-01, 2.0D-01, -3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.762910 5 C pz 158 -1.290861 6 C pz
216 1.179875 8 C pz 287 1.050155 10 C dxz
245 -0.956838 9 C pz 200 -0.868749 7 C dxz
173 0.726175 6 C dyz 42 -0.719829 2 C pz
302 -0.696891 12 H s 312 0.692090 13 H s
Vector 157 Occ=0.000000D+00 E= 1.025889D+00
MO Center= -1.7D+00, -4.4D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.012109 2 C s 128 -12.057481 5 C py
43 9.866110 2 C s 70 9.463739 3 C py
271 -9.417936 10 C s 155 9.135056 6 C s
127 7.560226 5 C px 246 -7.128979 9 C s
72 6.974468 3 C s 217 -6.696282 8 C s
Vector 158 Occ=0.000000D+00 E= 1.045438D+00
MO Center= 1.5D+00, 1.2D+00, -1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 2.270626 7 C pz 216 -1.754177 8 C pz
158 -1.723028 6 C pz 231 -0.963216 8 C dyz
129 0.874748 5 C pz 191 -0.792629 7 C pz
202 -0.792517 7 C dyz 330 0.782092 14 H pz
173 -0.675526 6 C dyz 245 0.676477 9 C pz
Vector 159 Occ=0.000000D+00 E= 1.065685D+00
MO Center= 8.1D-01, -4.2D-01, -4.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.854277 9 C pz 274 -1.836003 10 C pz
129 1.279879 5 C pz 216 -1.261804 8 C pz
231 0.872571 8 C dyz 370 0.801368 18 H pz
171 0.739682 6 C dxz 75 -0.703415 3 C pz
249 -0.664484 9 C pz 158 -0.659051 6 C pz
Vector 160 Occ=0.000000D+00 E= 1.067140D+00
MO Center= -2.1D+00, -5.6D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.631051 5 C s 72 21.956686 3 C s
246 -17.464123 9 C s 155 11.531650 6 C s
43 -11.358352 2 C s 188 -11.382669 7 C s
161 10.502772 6 C py 184 -8.960727 7 C s
213 8.628927 8 C s 101 -8.481958 4 O s
Vector 161 Occ=0.000000D+00 E= 1.070607D+00
MO Center= -1.1D+00, -7.5D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.252157 2 C pz 42 1.837947 2 C pz
55 1.497728 2 C dxz 304 1.394184 12 H s
17 -1.368593 1 O pz 314 -1.336036 13 H s
75 -1.247433 3 C pz 312 -1.242628 13 H s
302 1.232867 12 H s 13 1.139235 1 O pz
Vector 162 Occ=0.000000D+00 E= 1.080352D+00
MO Center= 8.3D-01, 4.0D-01, -4.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.068395 5 C s 68 -12.872939 3 C s
127 -5.736202 5 C px 69 -5.581682 3 C px
155 -5.579509 6 C s 39 5.133157 2 C s
213 -4.844901 8 C s 188 -4.755342 7 C s
130 4.700372 5 C s 159 -4.597129 6 C s
Vector 163 Occ=0.000000D+00 E= 1.096042D+00
MO Center= -7.6D-01, -6.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.526788 2 C s 131 9.704089 5 C px
126 -9.343735 5 C s 39 7.341721 2 C s
127 7.099514 5 C px 14 -6.564084 1 O s
74 6.584707 3 C py 242 -6.456705 9 C s
69 6.034968 3 C px 68 5.954206 3 C s
Vector 164 Occ=0.000000D+00 E= 1.105911D+00
MO Center= -6.6D-01, 6.1D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.072964 3 C pz 100 1.751841 4 O pz
133 -1.644355 5 C pz 104 -1.504700 4 O pz
46 -1.039707 2 C pz 86 -0.929920 3 C dyz
144 0.735653 5 C dyz 84 0.694002 3 C dxz
260 0.690146 9 C dyz 202 0.663090 7 C dyz
Vector 165 Occ=0.000000D+00 E= 1.107619D+00
MO Center= 8.9D-01, 1.2D-01, -6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.743848 10 C s 43 -9.511459 2 C s
242 -8.624946 9 C s 127 -7.240743 5 C px
39 -7.078594 2 C s 128 5.586275 5 C py
131 -5.528878 5 C px 213 5.282112 8 C s
273 4.865011 10 C py 70 -4.676361 3 C py
Vector 166 Occ=0.000000D+00 E= 1.112209D+00
MO Center= -1.1D+00, 6.1D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.929861 2 C s 271 -19.945970 10 C s
155 -19.706435 6 C s 242 18.458251 9 C s
213 -17.386098 8 C s 127 16.174884 5 C px
184 15.271390 7 C s 74 14.756200 3 C py
68 14.292791 3 C s 126 11.700356 5 C s
Vector 167 Occ=0.000000D+00 E= 1.122757D+00
MO Center= 4.5D-01, 1.8D-01, 1.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.111761 3 C pz 260 -1.014259 9 C dyz
100 0.935075 4 O pz 171 0.864289 6 C dxz
55 -0.830629 2 C dxz 104 -0.816711 4 O pz
360 -0.722683 17 H pz 46 -0.689635 2 C pz
133 -0.666147 5 C pz 202 -0.625724 7 C dyz
Vector 168 Occ=0.000000D+00 E= 1.131185D+00
MO Center= -1.1D+00, -1.0D+00, 1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.104629 3 C s 217 13.025612 8 C s
126 -12.612546 5 C s 43 -11.810928 2 C s
127 10.716573 5 C px 69 10.589035 3 C px
130 10.007469 5 C s 242 -8.174278 9 C s
184 -6.092428 7 C s 14 5.926229 1 O s
Vector 169 Occ=0.000000D+00 E= 1.141949D+00
MO Center= -7.7D-01, -4.4D-01, 1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.904256 2 C pz 304 1.676511 12 H s
314 -1.662897 13 H s 133 -1.461781 5 C pz
129 1.354520 5 C pz 13 1.300521 1 O pz
84 -1.159053 3 C dxz 274 -1.019433 10 C pz
17 -0.944738 1 O pz 162 0.899523 6 C pz
Vector 170 Occ=0.000000D+00 E= 1.148142D+00
MO Center= 8.5D-01, 4.3D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.870370 6 C s 184 -24.567583 7 C s
242 -23.494520 9 C s 213 22.561139 8 C s
126 -15.448098 5 C s 271 14.210606 10 C s
214 -11.294455 8 C px 186 10.836985 7 C py
43 9.882924 2 C s 156 9.727148 6 C px
Vector 171 Occ=0.000000D+00 E= 1.160235D+00
MO Center= -2.5D-01, 4.2D-02, 6.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 18.829981 10 C s 242 -16.805717 9 C s
184 -15.655389 7 C s 126 -14.909724 5 C s
155 14.136444 6 C s 213 12.815244 8 C s
68 10.566230 3 C s 217 -10.432580 8 C s
39 -9.892880 2 C s 273 8.851444 10 C py
Vector 172 Occ=0.000000D+00 E= 1.176611D+00
MO Center= -7.0D-01, -5.6D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.089042 5 C s 271 -22.113897 10 C s
184 19.981105 7 C s 155 -18.947583 6 C s
213 -16.792531 8 C s 242 12.715627 9 C s
39 -11.294890 2 C s 127 11.122218 5 C px
273 -10.917908 10 C py 186 -8.210375 7 C py
Vector 173 Occ=0.000000D+00 E= 1.183798D+00
MO Center= 1.4D+00, -2.6D-01, -9.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.158904 8 C s 184 -7.722781 7 C s
43 -7.358358 2 C s 72 -7.360860 3 C s
275 -7.270760 10 C s 276 -7.288595 10 C px
155 -6.433065 6 C s 271 6.150731 10 C s
74 -5.865378 3 C py 73 -5.240820 3 C px
Vector 174 Occ=0.000000D+00 E= 1.204843D+00
MO Center= 1.1D-01, 3.1D-01, 2.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.716344 7 C s 271 -20.474932 10 C s
242 16.968684 9 C s 127 16.043813 5 C px
155 -16.052216 6 C s 68 15.076215 3 C s
130 14.003343 5 C s 213 -12.891300 8 C s
188 -10.125258 7 C s 156 -9.888353 6 C px
Vector 175 Occ=0.000000D+00 E= 1.211723D+00
MO Center= -1.5D+00, -9.2D-01, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.853185 2 C pz 57 2.482174 2 C dyz
314 -1.947947 13 H s 304 1.901325 12 H s
302 -1.489133 12 H s 312 1.486741 13 H s
13 1.402206 1 O pz 75 -1.154306 3 C pz
42 -1.113087 2 C pz 303 1.042506 12 H s
Vector 176 Occ=0.000000D+00 E= 1.222327D+00
MO Center= -2.3D-02, 3.9D-01, 4.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.157725 9 C s 155 9.486376 6 C s
217 -8.756272 8 C s 130 -8.292073 5 C s
184 7.818985 7 C s 219 6.630654 8 C py
128 -6.500342 5 C py 275 5.936725 10 C s
68 -5.642237 3 C s 39 5.570397 2 C s
Vector 177 Occ=0.000000D+00 E= 1.228318D+00
MO Center= 7.5D-01, -2.3D-02, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -22.372487 8 C s 126 22.070742 5 C s
242 9.383974 9 C s 43 -8.734169 2 C s
131 -7.890302 5 C px 244 7.836233 9 C py
214 7.129476 8 C px 217 -7.075090 8 C s
184 6.927826 7 C s 186 -5.746630 7 C py
Vector 178 Occ=0.000000D+00 E= 1.246422D+00
MO Center= -4.9D-01, -6.4D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.754070 2 C pz 55 1.737478 2 C dxz
57 1.424856 2 C dyz 200 -1.308732 7 C dxz
287 -1.105034 10 C dxz 86 1.087252 3 C dyz
46 -0.812799 2 C pz 231 0.810400 8 C dyz
71 -0.699640 3 C pz 75 0.566824 3 C pz
Vector 179 Occ=0.000000D+00 E= 1.255220D+00
MO Center= -2.8D-01, -3.8D-01, 7.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.436896 2 C s 68 9.046920 3 C s
217 7.908408 8 C s 159 -7.171677 6 C s
246 6.601970 9 C s 189 -6.554777 7 C px
72 -6.449631 3 C s 131 5.879769 5 C px
74 5.697029 3 C py 219 5.425628 8 C py
Vector 180 Occ=0.000000D+00 E= 1.260089D+00
MO Center= 6.3D-02, 2.6D-01, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.790836 8 C s 184 -8.421736 7 C s
39 7.945973 2 C s 275 -6.064999 10 C s
68 5.954156 3 C s 271 5.349204 10 C s
157 4.954851 6 C py 156 4.692705 6 C px
243 4.715610 9 C px 242 -4.482395 9 C s
Vector 181 Occ=0.000000D+00 E= 1.292606D+00
MO Center= 8.8D-01, 3.6D-01, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.941908 8 C s 43 10.437859 2 C s
246 -10.171419 9 C s 126 9.943256 5 C s
68 -8.643578 3 C s 242 7.972466 9 C s
188 7.461735 7 C s 74 6.822058 3 C py
73 6.614395 3 C px 271 -6.506812 10 C s
Vector 182 Occ=0.000000D+00 E= 1.295082D+00
MO Center= 7.7D-01, 1.5D-01, -3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.568149 2 C pz 171 1.414358 6 C dxz
144 1.366030 5 C dyz 46 -1.349718 2 C pz
231 1.324566 8 C dyz 260 1.292517 9 C dyz
258 1.247129 9 C dxz 173 1.130877 6 C dyz
302 1.116216 12 H s 312 -1.120153 13 H s
Vector 183 Occ=0.000000D+00 E= 1.303379D+00
MO Center= 4.0D-01, 3.7D-01, 9.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.689879 5 C s 271 -18.194869 10 C s
68 13.446621 3 C s 217 -12.174333 8 C s
155 -9.583055 6 C s 159 9.330119 6 C s
43 -7.289976 2 C s 275 7.055947 10 C s
213 6.870783 8 C s 242 6.507883 9 C s
Vector 184 Occ=0.000000D+00 E= 1.324908D+00
MO Center= 9.3D-01, 5.3D-02, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.937403 2 C s 39 7.528357 2 C s
97 -6.781740 4 O s 70 5.602423 3 C py
68 -5.009493 3 C s 159 -4.936629 6 C s
128 -4.899159 5 C py 74 4.782714 3 C py
242 -4.473180 9 C s 73 4.233707 3 C px
Vector 185 Occ=0.000000D+00 E= 1.335832D+00
MO Center= 3.1D-01, 2.8D-01, 8.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.271565 2 C pz 231 -1.613545 8 C dyz
55 1.518722 2 C dxz 200 1.367296 7 C dxz
86 1.312863 3 C dyz 287 1.273319 10 C dxz
71 -1.215405 3 C pz 173 1.186572 6 C dyz
302 1.088338 12 H s 312 -1.088813 13 H s
Vector 186 Occ=0.000000D+00 E= 1.341892D+00
MO Center= -4.6D-02, 9.3D-02, 4.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.297647 8 C s 271 11.995051 10 C s
43 11.564352 2 C s 130 -7.613814 5 C s
188 6.951847 7 C s 276 6.441093 10 C px
73 6.214223 3 C px 246 -6.150344 9 C s
190 -5.445312 7 C py 74 4.937109 3 C py
Vector 187 Occ=0.000000D+00 E= 1.347403D+00
MO Center= 1.4D+00, -8.3D-02, -9.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.274425 9 C s 246 -12.540785 9 C s
130 8.144420 5 C s 72 7.632689 3 C s
215 7.143346 8 C py 184 -6.036016 7 C s
131 5.493721 5 C px 68 -5.136789 3 C s
219 -5.123260 8 C py 189 4.958643 7 C px
Vector 188 Occ=0.000000D+00 E= 1.356431D+00
MO Center= 1.6D+00, 6.4D-01, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.017317 6 C s 242 10.085954 9 C s
131 -9.917952 5 C px 213 -9.861337 8 C s
72 -9.446050 3 C s 43 -8.674561 2 C s
217 8.037262 8 C s 184 -7.572587 7 C s
130 -7.237615 5 C s 161 -6.360307 6 C py
Vector 189 Occ=0.000000D+00 E= 1.370381D+00
MO Center= 9.0D-01, 2.2D-01, -4.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.081411 6 C s 184 -13.641479 7 C s
185 9.587040 7 C px 242 9.258695 9 C s
43 9.166932 2 C s 271 -9.185916 10 C s
272 -8.847707 10 C px 243 -8.759338 9 C px
215 -8.157880 8 C py 156 7.741006 6 C px
Vector 190 Occ=0.000000D+00 E= 1.383493D+00
MO Center= 1.2D+00, 3.5D-01, -7.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.115735 10 C dyz 202 1.983548 7 C dyz
171 1.254796 6 C dxz 42 1.208284 2 C pz
200 1.167473 7 C dxz 258 -1.036855 9 C dxz
142 1.024110 5 C dxz 229 -0.973073 8 C dxz
302 0.883664 12 H s 312 -0.864043 13 H s
Vector 191 Occ=0.000000D+00 E= 1.388281D+00
MO Center= 1.0D+00, 2.4D-01, -5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.970997 8 C dxz 142 -1.678199 5 C dxz
258 -1.577509 9 C dxz 173 -1.235136 6 C dyz
260 1.100329 9 C dyz 84 -1.039937 3 C dxz
42 1.017459 2 C pz 171 1.008835 6 C dxz
55 1.003586 2 C dxz 144 -0.976714 5 C dyz
Vector 192 Occ=0.000000D+00 E= 1.389548D+00
MO Center= 6.5D-01, 2.8D-01, -1.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.381660 9 C s 213 5.836534 8 C s
43 -5.024149 2 C s 159 4.389152 6 C s
214 -4.379106 8 C px 217 -3.993420 8 C s
126 3.817227 5 C s 184 -3.777558 7 C s
246 3.761331 9 C s 131 -3.658191 5 C px
Vector 193 Occ=0.000000D+00 E= 1.405824D+00
MO Center= 9.4D-01, 4.2D-01, -4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.984319 5 C s 68 -9.323087 3 C s
217 -7.364751 8 C s 242 -7.366763 9 C s
157 6.251745 6 C py 184 -6.035453 7 C s
188 -5.718232 7 C s 271 5.178960 10 C s
247 5.098329 9 C px 43 4.790338 2 C s
Vector 194 Occ=0.000000D+00 E= 1.412602D+00
MO Center= 4.5D-01, 2.5D-01, 2.0D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.029965 7 C s 213 -11.043793 8 C s
97 -8.266883 4 O s 188 -7.161092 7 C s
70 6.807079 3 C py 69 -6.773057 3 C px
246 6.757026 9 C s 242 6.573679 9 C s
219 6.088816 8 C py 128 -5.957819 5 C py
Vector 195 Occ=0.000000D+00 E= 1.426134D+00
MO Center= 1.0D+00, 6.6D-02, -5.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.997074 10 C s 213 15.169202 8 C s
242 -9.745976 9 C s 184 -9.279020 7 C s
155 -8.861052 6 C s 128 8.703305 5 C py
246 8.343117 9 C s 43 -7.842230 2 C s
161 -5.469025 6 C py 131 -5.110594 5 C px
Vector 196 Occ=0.000000D+00 E= 1.431842D+00
MO Center= 8.2D-01, 2.3D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.281268 8 C s 155 17.750199 6 C s
242 -15.200485 9 C s 184 -13.621653 7 C s
130 -10.877800 5 C s 43 9.177463 2 C s
217 -6.452386 8 C s 186 5.684019 7 C py
72 -5.484630 3 C s 126 -5.457403 5 C s
Vector 197 Occ=0.000000D+00 E= 1.438788D+00
MO Center= -1.3D+00, -1.7D+00, 1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.157795 2 C pz 302 3.276625 12 H s
312 -3.253325 13 H s 313 -2.939462 13 H s
303 2.909092 12 H s 57 -2.513857 2 C dyz
55 2.205027 2 C dxz 38 1.991752 2 C pz
310 1.785343 12 H pz 320 1.600386 13 H pz
Vector 198 Occ=0.000000D+00 E= 1.443612D+00
MO Center= 2.8D-01, 1.5D-01, 9.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 17.264028 5 C py 157 12.220089 6 C py
272 -12.116164 10 C px 185 9.815746 7 C px
215 -9.413928 8 C py 155 -8.767113 6 C s
184 8.429677 7 C s 243 -8.460826 9 C px
156 7.499375 6 C px 126 5.913906 5 C s
Vector 199 Occ=0.000000D+00 E= 1.490898D+00
MO Center= -1.4D-01, -3.1D-01, 5.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.315765 5 C s 271 -23.068606 10 C s
155 -15.884580 6 C s 242 14.237681 9 C s
68 -11.614782 3 C s 184 11.549051 7 C s
217 -11.527762 8 C s 130 -9.807185 5 C s
213 -7.202222 8 C s 273 -6.675842 10 C py
Vector 200 Occ=0.000000D+00 E= 1.498559D+00
MO Center= 4.3D-02, -2.6D-01, 3.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.167053 7 C s 130 -6.202162 5 C s
126 -5.810650 5 C s 131 -5.404909 5 C px
213 -5.021157 8 C s 14 4.224608 1 O s
271 -4.063058 10 C s 132 -3.779942 5 C py
72 -2.954885 3 C s 97 -2.953462 4 O s
Vector 201 Occ=0.000000D+00 E= 1.513188D+00
MO Center= -1.1D+00, -1.1D+00, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.125342 5 C s 39 16.531732 2 C s
271 -16.399227 10 C s 43 15.022646 2 C s
155 -14.855750 6 C s 184 11.933409 7 C s
68 -11.241879 3 C s 242 10.796691 9 C s
130 -9.027435 5 C s 213 -7.530103 8 C s
Vector 202 Occ=0.000000D+00 E= 1.536666D+00
MO Center= -2.3D-02, 3.9D-01, 4.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.426484 6 C s 246 -10.282647 9 C s
184 -9.052955 7 C s 188 7.968584 7 C s
248 -7.634622 9 C py 213 7.086371 8 C s
219 -5.531606 8 C py 275 -5.553755 10 C s
217 5.153456 8 C s 161 4.908036 6 C py
Vector 203 Occ=0.000000D+00 E= 1.544389D+00
MO Center= -1.4D-01, -3.9D-01, 5.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.374859 8 C s 130 17.360987 5 C s
188 -12.486468 7 C s 155 11.788179 6 C s
128 -10.162469 5 C py 126 -9.606567 5 C s
159 -9.339337 6 C s 271 8.388378 10 C s
131 7.354037 5 C px 218 -7.363278 8 C px
Vector 204 Occ=0.000000D+00 E= 1.554528D+00
MO Center= 2.6D+00, 2.7D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.979601 8 C s 130 18.190376 5 C s
242 17.086522 9 C s 213 -16.598024 8 C s
275 -14.469309 10 C s 159 -13.169004 6 C s
184 12.857963 7 C s 131 10.953351 5 C px
218 -10.399719 8 C px 248 -9.653849 9 C py
Vector 205 Occ=0.000000D+00 E= 1.574842D+00
MO Center= 1.2D+00, 5.5D-01, -7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 2.219402 7 C dyz 229 -2.201647 8 C dxz
289 2.101902 10 C dyz 260 -2.078209 9 C dyz
142 -1.829094 5 C dxz 171 1.783775 6 C dxz
133 1.585387 5 C pz 278 -1.459472 10 C pz
162 -1.436528 6 C pz 191 1.383557 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.583533D+00
MO Center= 9.4D-01, 4.2D-01, -4.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.852901 2 C s 155 14.032145 6 C s
246 -13.116900 9 C s 188 11.503819 7 C s
190 -10.789225 7 C py 184 -10.728215 7 C s
271 -10.764588 10 C s 74 9.760379 3 C py
242 8.709735 9 C s 161 8.650738 6 C py
Vector 207 Occ=0.000000D+00 E= 1.604280D+00
MO Center= -7.5D-01, -7.7D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.279948 2 C s 271 12.853399 10 C s
128 10.879971 5 C py 131 9.889109 5 C px
126 -9.802639 5 C s 159 -7.537883 6 C s
73 7.307319 3 C px 272 -6.394505 10 C px
188 -6.255126 7 C s 39 5.761628 2 C s
Vector 208 Occ=0.000000D+00 E= 1.611670D+00
MO Center= 1.1D+00, 4.5D-01, -6.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 3.070336 5 C dyz 287 -2.819822 10 C dxz
231 -2.419334 8 C dyz 173 2.335064 6 C dyz
200 2.287697 7 C dxz 258 -2.164597 9 C dxz
260 -1.609051 9 C dyz 171 1.509979 6 C dxz
202 -1.269269 7 C dyz 43 1.112741 2 C s
Vector 209 Occ=0.000000D+00 E= 1.638349D+00
MO Center= -1.6D+00, -9.0D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.399779 2 C s 126 13.163018 5 C s
68 -12.745409 3 C s 217 11.620786 8 C s
35 -8.111019 2 C s 130 7.890494 5 C s
43 -7.259441 2 C s 155 -6.764586 6 C s
58 -5.905972 2 C dzz 97 -5.916187 4 O s
Vector 210 Occ=0.000000D+00 E= 1.696128D+00
MO Center= -1.0D+00, -2.4D-01, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.171762 5 C s 43 -9.634681 2 C s
39 -8.669461 2 C s 155 -7.616238 6 C s
69 -7.499505 3 C px 184 6.384519 7 C s
68 -6.164786 3 C s 271 -5.379607 10 C s
97 -4.533677 4 O s 131 -3.866351 5 C px
Vector 211 Occ=0.000000D+00 E= 1.710221D+00
MO Center= 1.4D+00, 3.8D-01, -9.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.917635 5 C s 130 9.676785 5 C s
43 -9.029143 2 C s 213 -6.459586 8 C s
188 -6.203553 7 C s 218 -5.494662 8 C px
72 5.418699 3 C s 68 -5.348574 3 C s
271 -5.006843 10 C s 242 4.677192 9 C s
Vector 212 Occ=0.000000D+00 E= 1.753476D+00
MO Center= 1.3D+00, 3.1D-01, -8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.992983 2 C s 188 -3.948832 7 C s
219 3.476135 8 C py 242 3.307489 9 C s
246 3.304766 9 C s 43 3.257409 2 C s
247 3.207403 9 C px 273 -3.144287 10 C py
362 -2.896008 18 H s 352 -2.774320 17 H s
Vector 213 Occ=0.000000D+00 E= 1.787110D+00
MO Center= -2.0D+00, -2.3D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.734352 5 C dxz 86 1.313288 3 C dyz
84 1.172513 3 C dxz 113 -1.158272 4 O dxz
289 -1.140752 10 C dyz 28 1.070519 1 O dyz
57 0.882748 2 C dyz 171 -0.804399 6 C dxz
115 -0.710879 4 O dyz 271 -0.639147 10 C s
Vector 214 Occ=0.000000D+00 E= 1.789380D+00
MO Center= 1.9D-01, -4.3D-01, 2.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.813393 2 C s 271 -10.477368 10 C s
127 6.180022 5 C px 126 5.593644 5 C s
242 5.416041 9 C s 128 -5.122774 5 C py
70 4.762055 3 C py 273 -4.480713 10 C py
68 -3.230965 3 C s 35 -3.159956 2 C s
Vector 215 Occ=0.000000D+00 E= 1.882592D+00
MO Center= -2.1D+00, -8.1D-01, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.653281 2 C dyz 84 1.850982 3 C dxz
142 1.669075 5 C dxz 302 -1.508437 12 H s
312 1.514413 13 H s 28 -1.348008 1 O dyz
86 1.061324 3 C dyz 115 -1.025611 4 O dyz
42 -0.936426 2 C pz 289 -0.934094 10 C dyz
Vector 216 Occ=0.000000D+00 E= 1.886985D+00
MO Center= 1.2D+00, 7.4D-01, -7.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.257889 2 C s 43 5.215852 2 C s
246 -4.792358 9 C s 128 3.899320 5 C py
69 3.777097 3 C px 141 -3.653162 5 C dxy
131 3.522383 5 C px 215 -3.519994 8 C py
185 3.367792 7 C px 286 3.218650 10 C dxy
Vector 217 Occ=0.000000D+00 E= 1.922700D+00
MO Center= -4.0D-01, 2.4D-01, 8.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.986983 2 C s 155 -7.631898 6 C s
184 6.155106 7 C s 170 -5.198625 6 C dxy
127 4.450575 5 C px 199 -4.206605 7 C dxy
156 -3.903137 6 C px 213 -3.864362 8 C s
185 -3.774356 7 C px 35 -3.706159 2 C s
Vector 218 Occ=0.000000D+00 E= 1.948040D+00
MO Center= -2.2D+00, -7.2D-01, 2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.782004 2 C dxz 86 -1.298207 3 C dyz
26 1.185482 1 O dxz 144 1.106705 5 C dyz
28 1.027397 1 O dyz 13 0.973459 1 O pz
57 -0.917277 2 C dyz 113 0.910781 4 O dxz
115 -0.897683 4 O dyz 312 -0.672254 13 H s
Vector 219 Occ=0.000000D+00 E= 1.995838D+00
MO Center= 2.3D+00, 7.6D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.119880 8 C s 213 5.778823 8 C s
242 -4.157221 9 C s 228 -4.030106 8 C dxy
257 -3.960185 9 C dxy 244 -2.980301 9 C py
275 -2.991618 10 C s 155 -2.898059 6 C s
72 -2.711757 3 C s 199 -2.493627 7 C dxy
Vector 220 Occ=0.000000D+00 E= 2.010895D+00
MO Center= 2.0D+00, 9.0D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.050246 7 C s 213 -4.529933 8 C s
155 -3.968648 6 C s 198 3.907440 7 C dxx
43 -3.886330 2 C s 39 -3.721624 2 C s
217 -3.369492 8 C s 230 -3.308382 8 C dyy
159 2.993350 6 C s 286 -2.947958 10 C dxy
Vector 221 Occ=0.000000D+00 E= 2.048007D+00
MO Center= 8.6D-01, -2.1D-02, -4.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.345841 9 C s 184 6.957920 7 C s
271 -6.762116 10 C s 213 -6.670396 8 C s
155 -6.175911 6 C s 257 5.298486 9 C dxy
286 5.070401 10 C dxy 126 4.749860 5 C s
127 4.139789 5 C px 214 3.453750 8 C px
Vector 222 Occ=0.000000D+00 E= 2.099993D+00
MO Center= 3.3D-01, 1.3D-01, 1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.084118 9 C s 213 -7.230470 8 C s
184 6.879288 7 C s 267 -6.686448 10 C s
39 -6.299894 2 C s 68 6.324283 3 C s
140 6.272783 5 C dxx 217 -6.071570 8 C s
169 -5.860646 6 C dxx 151 -5.774852 6 C s
Vector 223 Occ=0.000000D+00 E= 2.136835D+00
MO Center= -1.2D+00, -3.9D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.227200 5 C dxy 43 -3.871180 2 C s
83 3.886007 3 C dxy 170 3.393390 6 C dxy
69 -3.312174 3 C px 362 3.058394 18 H s
292 -2.843077 11 H s 288 -2.718534 10 C dyy
246 2.591205 9 C s 151 -2.546882 6 C s
Vector 224 Occ=0.000000D+00 E= 2.140887D+00
MO Center= -2.1D+00, -8.0D-01, 2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.946999 2 C dxz 84 -1.719272 3 C dxz
86 1.627746 3 C dyz 26 1.604408 1 O dxz
312 -1.547419 13 H s 302 1.532033 12 H s
115 1.102780 4 O dyz 113 -1.005399 4 O dxz
100 -0.979107 4 O pz 144 -0.908731 5 C dyz
Vector 225 Occ=0.000000D+00 E= 2.210499D+00
MO Center= -8.3D-01, -6.6D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.138875 6 C s 10 7.014200 1 O s
170 -6.267856 6 C dxy 126 5.938629 5 C s
184 5.871579 7 C s 143 5.558699 5 C dyy
285 -4.925637 10 C dxx 246 -4.486682 9 C s
127 4.359151 5 C px 238 4.298760 9 C s
Vector 226 Occ=0.000000D+00 E= 2.225451D+00
MO Center= -1.0D+00, -4.7D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.151878 2 C s 170 -7.475084 6 C dxy
130 -6.436332 5 C s 217 -6.220690 8 C s
322 -5.888748 14 H s 74 5.780914 3 C py
271 -5.750271 10 C s 140 -5.140500 5 C dxx
362 -5.117887 18 H s 288 4.801511 10 C dyy
Vector 227 Occ=0.000000D+00 E= 2.291984D+00
MO Center= 5.0D-01, 3.3D-01, -5.2D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 10.156484 7 C dyy 332 -9.745814 15 H s
184 -7.758696 7 C s 180 7.493768 7 C s
227 -7.102855 8 C dxx 342 6.480149 16 H s
322 6.282884 14 H s 170 5.414108 6 C dxy
209 -5.013496 8 C s 151 -4.874853 6 C s
Vector 228 Occ=0.000000D+00 E= 2.311747D+00
MO Center= 7.2D-01, -2.4D-01, -2.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 13.039908 9 C dxy 352 12.537633 17 H s
227 11.849121 8 C dxx 342 -11.709988 16 H s
242 11.548450 9 C s 213 -11.465691 8 C s
238 -8.278889 9 C s 362 -7.998302 18 H s
209 7.710063 8 C s 288 7.629766 10 C dyy
Vector 229 Occ=0.000000D+00 E= 2.357920D+00
MO Center= -1.3D+00, -5.8D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.265339 8 C s 332 -8.611665 15 H s
201 8.521967 7 C dyy 170 8.341025 6 C dxy
227 -8.231509 8 C dxx 342 8.226674 16 H s
184 -8.135383 7 C s 257 -8.003812 9 C dxy
217 -7.194572 8 C s 126 -6.964522 5 C s
Vector 230 Occ=0.000000D+00 E= 2.422685D+00
MO Center= -1.5D+00, -9.8D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.421755 1 O s 39 -7.900475 2 C s
271 7.263228 10 C s 257 -6.966206 9 C dxy
352 -5.917575 17 H s 292 -5.852213 11 H s
288 -5.435113 10 C dyy 362 5.337225 18 H s
68 4.614971 3 C s 242 -4.605913 9 C s
Vector 231 Occ=0.000000D+00 E= 2.588212D+00
MO Center= -1.8D+00, 4.9D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.154108 4 O s 70 -6.940269 3 C py
271 5.803582 10 C s 128 5.178033 5 C py
101 4.824780 4 O s 69 4.698729 3 C px
98 4.421427 4 O px 68 -3.978787 3 C s
99 -3.662071 4 O py 64 -3.277214 3 C s
Vector 232 Occ=0.000000D+00 E= 2.615654D+00
MO Center= 1.9D-01, -2.2D-01, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.692893 12 H s 312 -1.628617 13 H s
43 -1.288936 2 C s 42 1.160929 2 C pz
74 -0.865624 3 C py 133 0.776866 5 C pz
125 0.677839 5 C pz 170 0.645827 6 C dxy
97 0.642613 4 O s 301 -0.641236 12 H s
Vector 233 Occ=0.000000D+00 E= 2.622759D+00
MO Center= -1.3D+00, 3.4D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.761941 2 C s 74 8.453241 3 C py
141 -6.306795 5 C dxy 170 -6.118769 6 C dxy
73 5.762144 3 C px 130 -5.105738 5 C s
97 -4.862223 4 O s 322 -4.838344 14 H s
332 4.535847 15 H s 82 4.309131 3 C dxx
Vector 234 Occ=0.000000D+00 E= 2.661455D+00
MO Center= 6.4D-01, -2.3D-01, -2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -1.702644 13 H s 302 1.670086 12 H s
46 -1.372049 2 C pz 42 1.118623 2 C pz
304 -1.057574 12 H s 314 1.055902 13 H s
183 -0.672443 7 C pz 311 0.655897 13 H s
301 -0.651033 12 H s 241 -0.622699 9 C pz
Vector 235 Occ=0.000000D+00 E= 2.762668D+00
MO Center= -2.2D+00, -9.2D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.203598 3 C s 217 -6.167238 8 C s
246 -5.631319 9 C s 276 4.628178 10 C px
130 4.312060 5 C s 160 3.706857 6 C px
188 -3.555970 7 C s 161 3.144698 6 C py
73 2.823581 3 C px 39 -2.699831 2 C s
Vector 236 Occ=0.000000D+00 E= 2.792343D+00
MO Center= 2.1D+00, 7.1D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.184742 7 C pz 241 -1.154588 9 C pz
179 -0.877478 7 C pz 237 0.856724 9 C pz
231 -0.707429 8 C dyz 154 0.404307 6 C pz
287 0.405816 10 C dxz 144 -0.377438 5 C dyz
171 -0.358504 6 C dxz 187 -0.328442 7 C pz
Vector 237 Occ=0.000000D+00 E= 2.799554D+00
MO Center= 2.1D+00, 6.0D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.369959 8 C pz 208 -1.004939 8 C pz
270 -0.756813 10 C pz 154 -0.713967 6 C pz
46 -0.580591 2 C pz 266 0.557593 10 C pz
304 -0.547739 12 H s 314 0.543041 13 H s
200 -0.536559 7 C dxz 150 0.524710 6 C pz
Vector 238 Occ=0.000000D+00 E= 2.826639D+00
MO Center= 1.8D+00, 5.2D-01, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.326385 2 C s 68 4.635278 3 C s
127 4.530478 5 C px 126 -3.929280 5 C s
352 -3.907211 17 H s 131 3.550144 5 C px
246 -3.469606 9 C s 332 -3.466101 15 H s
217 -2.901723 8 C s 69 2.730934 3 C px
Vector 239 Occ=0.000000D+00 E= 2.827562D+00
MO Center= -2.4D-01, -3.8D-01, 7.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.924693 2 C s 68 1.395710 3 C s
127 1.338930 5 C px 67 1.209575 3 C pz
126 -1.184696 5 C s 352 -1.133818 17 H s
131 1.097669 5 C px 246 -0.995562 9 C s
332 -0.985090 15 H s 84 -0.918194 3 C dxz
Vector 240 Occ=0.000000D+00 E= 2.860369D+00
MO Center= 6.0D-01, 3.8D-01, -1.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.146482 6 C pz 270 -0.994170 10 C pz
144 -0.851727 5 C dyz 150 -0.812888 6 C pz
84 -0.707141 3 C dxz 266 0.697221 10 C pz
312 0.675003 13 H s 302 -0.662960 12 H s
75 -0.610470 3 C pz 133 0.595752 5 C pz
Vector 241 Occ=0.000000D+00 E= 2.904229D+00
MO Center= 2.6D-01, 2.3D-01, 1.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.127128 3 C pz 125 -1.061377 5 C pz
63 -0.759856 3 C pz 121 0.739411 5 C pz
42 0.698020 2 C pz 71 -0.687345 3 C pz
312 -0.677353 13 H s 302 0.673699 12 H s
129 0.577845 5 C pz 133 -0.528647 5 C pz
Vector 242 Occ=0.000000D+00 E= 2.906113D+00
MO Center= 1.1D+00, 3.4D-01, -6.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.110418 7 C s 43 3.913856 2 C s
362 -3.658436 18 H s 322 3.157709 14 H s
332 2.934962 15 H s 246 -2.745910 9 C s
352 -2.450507 17 H s 273 -2.222401 10 C py
130 -2.025646 5 C s 219 -1.787055 8 C py
Vector 243 Occ=0.000000D+00 E= 2.995623D+00
MO Center= 1.1D+00, 3.3D-01, -6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.272208 2 C s 271 -4.517812 10 C s
342 4.312643 16 H s 126 3.799296 5 C s
214 -3.646132 8 C px 213 3.622150 8 C s
127 3.447234 5 C px 155 -3.411830 6 C s
273 -3.356248 10 C py 131 3.053242 5 C px
Vector 244 Occ=0.000000D+00 E= 3.015492D+00
MO Center= 5.1D-01, 2.4D-02, -7.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.015905 10 C s 242 -4.170119 9 C s
43 -4.066649 2 C s 97 3.193242 4 O s
68 -2.560011 3 C s 288 -2.523730 10 C dyy
352 -2.454250 17 H s 362 2.259326 18 H s
140 2.201066 5 C dxx 213 2.209915 8 C s
Vector 245 Occ=0.000000D+00 E= 3.061281D+00
MO Center= 1.1D+00, 3.6D-01, -6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.234905 2 C pz 312 -1.026283 13 H s
302 1.001762 12 H s 71 -0.778899 3 C pz
67 0.667730 3 C pz 223 -0.593194 8 C dxz
165 0.578078 6 C dxz 196 -0.580884 7 C dyz
254 0.576069 9 C dyz 136 0.541975 5 C dxz
Vector 246 Occ=0.000000D+00 E= 3.063755D+00
MO Center= 1.1D+00, 2.8D-01, -6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.751053 10 C dxz 194 0.672470 7 C dxz
225 0.667200 8 C dyz 252 -0.656676 9 C dxz
144 -0.582015 5 C dyz 138 0.575049 5 C dyz
167 -0.539487 6 C dyz 165 -0.502675 6 C dxz
55 0.450015 2 C dxz 80 0.406612 3 C dyz
Vector 247 Occ=0.000000D+00 E= 3.070470D+00
MO Center= 1.9D-01, 5.0D-02, 2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.015234 18 H s 242 -2.614906 9 C s
271 2.374821 10 C s 267 -2.334762 10 C s
288 -2.292265 10 C dyy 141 -2.143773 5 C dxy
126 -2.044181 5 C s 73 2.009626 3 C px
68 -1.924769 3 C s 246 -1.648696 9 C s
Vector 248 Occ=0.000000D+00 E= 3.073270D+00
MO Center= 1.2D+00, 3.6D-01, -7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.526393 6 C s 184 -5.852843 7 C s
242 4.208129 9 C s 322 4.157465 14 H s
186 3.915769 7 C py 332 -3.679475 15 H s
97 3.540484 4 O s 157 -3.432880 6 C py
352 3.360723 17 H s 156 3.298797 6 C px
Vector 249 Occ=0.000000D+00 E= 3.106283D+00
MO Center= -5.3D-01, 2.2D-02, 9.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.464817 2 C s 97 4.907544 4 O s
213 3.548644 8 C s 74 3.272461 3 C py
342 3.224858 16 H s 101 -2.918837 4 O s
39 2.885772 2 C s 352 -2.889359 17 H s
131 2.773135 5 C px 242 -2.783445 9 C s
Vector 250 Occ=0.000000D+00 E= 3.138297D+00
MO Center= 1.5D+00, 4.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.921811 5 C pz 212 -0.889697 8 C pz
270 -0.853878 10 C pz 241 0.835314 9 C pz
183 0.820329 7 C pz 202 -0.816591 7 C dyz
154 -0.778983 6 C pz 289 -0.757261 10 C dyz
229 0.692771 8 C dxz 260 0.670705 9 C dyz
Vector 251 Occ=0.000000D+00 E= 3.173655D+00
MO Center= 1.5D-01, -7.5D-02, 2.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.581226 10 C s 43 4.536473 2 C s
10 4.250284 1 O s 127 -3.929448 5 C px
69 -3.596589 3 C px 39 -3.536925 2 C s
184 -3.346951 7 C s 14 -3.068738 1 O s
130 -3.025267 5 C s 242 -2.967482 9 C s
Vector 252 Occ=0.000000D+00 E= 3.185366D+00
MO Center= -1.3D+00, -1.5D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.800066 2 C dyz 302 -1.723508 12 H s
312 1.722689 13 H s 42 -1.230834 2 C pz
51 -1.138786 2 C dyz 55 -0.854440 2 C dxz
46 0.832082 2 C pz 49 0.649200 2 C dxz
314 -0.513747 13 H s 303 0.506849 12 H s
Vector 253 Occ=0.000000D+00 E= 3.203382D+00
MO Center= -3.1D-01, -2.2D-01, 7.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.380383 1 O s 43 5.810016 2 C s
217 -4.186324 8 C s 14 -3.997300 1 O s
39 -3.731189 2 C s 155 -3.307020 6 C s
184 3.014484 7 C s 242 2.421847 9 C s
275 2.319587 10 C s 130 -2.280860 5 C s
Vector 254 Occ=0.000000D+00 E= 3.220603D+00
MO Center= -1.1D+00, 2.7D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.085032 4 O s 213 -3.628595 8 C s
155 -3.178196 6 C s 101 -2.529317 4 O s
116 -2.439746 4 O dzz 70 -2.383597 3 C py
114 -2.289309 4 O dyy 111 -2.239627 4 O dxx
72 2.217582 3 C s 184 2.192114 7 C s
Vector 255 Occ=0.000000D+00 E= 3.280447D+00
MO Center= 6.3D-01, 2.0D-01, -1.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.710723 10 C s 217 5.648352 8 C s
126 -4.609492 5 C s 184 -3.985409 7 C s
242 -3.816213 9 C s 97 -3.368748 4 O s
213 3.072718 8 C s 288 -2.747858 10 C dyy
275 -2.702435 10 C s 362 2.590201 18 H s
Vector 256 Occ=0.000000D+00 E= 3.283130D+00
MO Center= 1.6D+00, 5.3D-01, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.802473 7 C dyz 283 0.705302 10 C dyz
165 -0.678963 6 C dxz 231 0.671702 8 C dyz
254 0.662444 9 C dyz 258 0.611613 9 C dxz
171 0.603141 6 C dxz 252 -0.588382 9 C dxz
217 -0.571605 8 C s 202 -0.541049 7 C dyz
Vector 257 Occ=0.000000D+00 E= 3.297525D+00
MO Center= 1.5D+00, 1.6D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.448613 2 C s 184 -4.764699 7 C s
130 3.952778 5 C s 217 3.230705 8 C s
126 3.022935 5 C s 10 -3.002811 1 O s
242 -2.973564 9 C s 127 2.503258 5 C px
246 -2.491499 9 C s 273 -2.354540 10 C py
Vector 258 Occ=0.000000D+00 E= 3.298288D+00
MO Center= 1.5D+00, 3.6D-01, -8.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.523815 2 C s 184 -2.162583 7 C s
130 1.797290 5 C s 126 1.423643 5 C s
217 1.427236 8 C s 10 -1.410510 1 O s
242 -1.289796 9 C s 127 1.175344 5 C px
246 -1.153678 9 C s 273 -1.117625 10 C py
Vector 259 Occ=0.000000D+00 E= 3.317441D+00
MO Center= 5.6D-01, 2.2D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.973881 3 C dyz 225 -0.839612 8 C dyz
138 0.820389 5 C dyz 57 0.661869 2 C dyz
167 -0.580207 6 C dyz 289 0.575338 10 C dyz
173 0.555748 6 C dyz 254 0.501886 9 C dyz
202 -0.499004 7 C dyz 260 -0.499609 9 C dyz
Vector 260 Occ=0.000000D+00 E= 3.326866D+00
MO Center= 5.9D-01, 1.3D-01, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.456814 9 C s 10 4.988957 1 O s
126 3.446968 5 C s 70 -2.810170 3 C py
39 -2.788851 2 C s 14 -2.576873 1 O s
246 2.572411 9 C s 184 2.294514 7 C s
215 -2.246278 8 C py 157 2.101147 6 C py
Vector 261 Occ=0.000000D+00 E= 3.358630D+00
MO Center= 4.8D-01, 1.5D-01, -3.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.123638 3 C dxz 84 -0.868610 3 C dxz
194 -0.803772 7 C dxz 281 0.720336 10 C dxz
42 -0.666300 2 C pz 136 -0.608693 5 C dxz
252 -0.589863 9 C dxz 283 -0.555784 10 C dyz
287 -0.520199 10 C dxz 142 0.496189 5 C dxz
Vector 262 Occ=0.000000D+00 E= 3.372341D+00
MO Center= 9.3D-01, 1.7D-01, -4.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.021070 1 O s 43 3.144665 2 C s
155 -2.643604 6 C s 131 2.512732 5 C px
246 -1.820321 9 C s 40 1.717560 2 C px
247 1.410586 9 C px 72 1.369743 3 C s
332 1.374251 15 H s 128 1.317490 5 C py
Vector 263 Occ=0.000000D+00 E= 3.387938D+00
MO Center= 1.8D+00, 6.3D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.214853 10 C s 155 -6.548535 6 C s
128 5.328112 5 C py 188 3.753043 7 C s
157 3.645545 6 C py 273 3.182992 10 C py
246 -3.067144 9 C s 186 -2.793629 7 C py
184 -2.673035 7 C s 190 -2.560174 7 C py
Vector 264 Occ=0.000000D+00 E= 3.398959D+00
MO Center= -4.5D-01, -1.4D-01, 8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.961180 6 C dyz 80 0.939309 3 C dyz
57 0.926461 2 C dyz 55 0.904652 2 C dxz
49 -0.791166 2 C dxz 173 -0.735429 6 C dyz
38 -0.588829 2 C pz 51 -0.543643 2 C dyz
86 -0.503384 3 C dyz 144 0.498426 5 C dyz
Vector 265 Occ=0.000000D+00 E= 3.407854D+00
MO Center= 1.1D+00, 1.4D-01, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.473032 10 C s 217 -4.070231 8 C s
131 -4.013545 5 C px 126 3.930160 5 C s
130 -3.861959 5 C s 39 -3.382287 2 C s
242 -3.284484 9 C s 213 -2.898873 8 C s
127 -2.679320 5 C px 190 -2.320262 7 C py
Vector 266 Occ=0.000000D+00 E= 3.412780D+00
MO Center= 1.5D+00, 3.5D-01, -1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.316807 8 C s 126 4.665060 5 C s
130 4.228491 5 C s 127 4.127899 5 C px
273 -4.068881 10 C py 218 -3.611830 8 C px
43 -3.174738 2 C s 271 -3.154152 10 C s
213 -2.706031 8 C s 188 -2.601963 7 C s
Vector 267 Occ=0.000000D+00 E= 3.442108D+00
MO Center= 2.6D-01, 1.3D-01, 1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.083805 9 C s 130 3.932928 5 C s
213 3.390056 8 C s 43 -3.227508 2 C s
10 -2.647832 1 O s 155 -2.452656 6 C s
156 -2.356605 6 C px 244 -2.368093 9 C py
161 2.325172 6 C py 217 2.254440 8 C s
Vector 268 Occ=0.000000D+00 E= 3.454857D+00
MO Center= -1.0D-02, -2.5D-01, 4.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.182911 3 C dyz 84 -1.109413 3 C dxz
78 1.098905 3 C dxz 129 1.048275 5 C pz
42 -0.991907 2 C pz 38 -0.823075 2 C pz
283 0.826387 10 C dyz 80 0.749640 3 C dyz
302 -0.741708 12 H s 281 -0.712312 10 C dxz
Vector 269 Occ=0.000000D+00 E= 3.467023D+00
MO Center= -5.6D-01, -8.3D-01, 9.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.159080 2 C s 39 6.861115 2 C s
217 -6.765255 8 C s 68 -6.138613 3 C s
130 -4.697037 5 C s 155 4.012782 6 C s
70 3.852123 3 C py 276 3.761262 10 C px
126 3.101797 5 C s 41 3.062024 2 C py
Vector 270 Occ=0.000000D+00 E= 3.501115D+00
MO Center= 1.1D+00, 4.1D-02, -6.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.192544 7 C s 213 -7.072393 8 C s
271 -6.842093 10 C s 130 5.309403 5 C s
126 4.981710 5 C s 242 4.237459 9 C s
257 4.225882 9 C dxy 156 -3.733800 6 C px
352 3.646169 17 H s 72 3.591214 3 C s
Vector 271 Occ=0.000000D+00 E= 3.507066D+00
MO Center= 1.1D+00, 5.6D-02, -6.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.325277 5 C s 68 3.556788 3 C s
184 -3.560100 7 C s 246 -3.476696 9 C s
127 3.133034 5 C px 72 2.994779 3 C s
277 -2.957498 10 C py 217 2.935815 8 C s
242 2.581223 9 C s 188 -2.557667 7 C s
Vector 272 Occ=0.000000D+00 E= 3.537708D+00
MO Center= -2.0D-02, -1.6D-01, 4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -1.579449 2 C dyz 38 1.537761 2 C pz
302 1.316359 12 H s 312 -1.303357 13 H s
86 -0.777730 3 C dyz 194 -0.753661 7 C dxz
49 0.737624 2 C dxz 260 0.669361 9 C dyz
200 0.657611 7 C dxz 254 -0.644796 9 C dyz
Vector 273 Occ=0.000000D+00 E= 3.546718D+00
MO Center= 1.7D+00, 3.9D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.004179 7 C dyz 196 -0.898113 7 C dyz
281 0.824615 10 C dxz 287 -0.747053 10 C dxz
225 -0.722209 8 C dyz 252 0.693333 9 C dxz
258 -0.689062 9 C dxz 187 -0.682899 7 C pz
231 0.674787 8 C dyz 289 -0.646811 10 C dyz
Vector 274 Occ=0.000000D+00 E= 3.552020D+00
MO Center= 7.0D-01, 1.2D-01, -2.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.357504 10 C s 126 -5.218568 5 C s
128 4.610541 5 C py 242 -4.621416 9 C s
68 4.255890 3 C s 184 -3.837548 7 C s
10 3.788010 1 O s 213 3.609936 8 C s
352 -3.548249 17 H s 267 -3.240823 10 C s
Vector 275 Occ=0.000000D+00 E= 3.568000D+00
MO Center= 5.9D-01, -3.0D-01, -1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.119507 2 C pz 302 2.068063 12 H s
312 -2.076181 13 H s 42 1.508578 2 C pz
57 -1.509300 2 C dyz 260 -0.967475 9 C dyz
55 0.958898 2 C dxz 254 0.868963 9 C dyz
34 -0.813725 2 C pz 310 0.767406 12 H pz
Vector 276 Occ=0.000000D+00 E= 3.580119D+00
MO Center= 3.7D-01, 1.5D-01, 6.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.233765 9 C s 126 5.203614 5 C s
155 -4.963635 6 C s 213 -4.715373 8 C s
43 -4.130016 2 C s 332 3.794071 15 H s
131 -3.578283 5 C px 72 -3.181217 3 C s
271 -3.191906 10 C s 180 -3.033377 7 C s
Vector 277 Occ=0.000000D+00 E= 3.593259D+00
MO Center= 9.0D-01, 1.2D-01, -4.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.456116 5 C dyz 312 -1.265073 13 H s
302 1.233343 12 H s 138 -1.218811 5 C dyz
38 1.044661 2 C pz 258 0.955685 9 C dxz
252 -0.854042 9 C dxz 57 -0.801087 2 C dyz
42 0.796077 2 C pz 231 0.723882 8 C dyz
Vector 278 Occ=0.000000D+00 E= 3.613672D+00
MO Center= 7.0D-01, 3.3D-01, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.225406 6 C s 128 -7.941874 5 C py
97 -5.435474 4 O s 170 4.170983 6 C dxy
184 -4.001463 7 C s 70 3.741900 3 C py
126 -3.734576 5 C s 271 -3.706347 10 C s
362 3.674385 18 H s 69 -2.856695 3 C px
Vector 279 Occ=0.000000D+00 E= 3.621216D+00
MO Center= 2.8D-01, -3.2D-02, 1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 1.928765 12 H s 312 -1.793531 13 H s
55 1.778295 2 C dxz 38 1.595713 2 C pz
42 1.515665 2 C pz 84 -1.395361 3 C dxz
57 -1.264197 2 C dyz 142 -1.189241 5 C dxz
229 1.033425 8 C dxz 202 -0.910018 7 C dyz
Vector 280 Occ=0.000000D+00 E= 3.622794D+00
MO Center= 9.6D-01, 7.3D-02, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.710442 8 C s 126 4.540200 5 C s
184 -4.231642 7 C s 271 -3.604826 10 C s
39 3.298016 2 C s 128 -2.595071 5 C py
83 2.479158 3 C dxy 70 2.444069 3 C py
40 2.323745 2 C px 342 -2.229571 16 H s
Vector 281 Occ=0.000000D+00 E= 3.629642D+00
MO Center= -3.1D-01, -1.7D-01, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.462413 2 C dxz 42 1.908500 2 C pz
86 1.605893 3 C dyz 302 1.537067 12 H s
312 -1.486264 13 H s 38 1.253560 2 C pz
49 -1.035606 2 C dxz 200 0.887144 7 C dxz
287 0.768212 10 C dxz 194 -0.750099 7 C dxz
Vector 282 Occ=0.000000D+00 E= 3.669989D+00
MO Center= -9.0D-01, -8.2D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.336189 10 C s 155 4.325458 6 C s
242 -3.953552 9 C s 39 -3.516824 2 C s
332 -3.496302 15 H s 342 3.478445 16 H s
126 -3.193500 5 C s 227 -3.029728 8 C dxx
201 2.999225 7 C dyy 127 -2.883974 5 C px
Vector 283 Occ=0.000000D+00 E= 3.711699D+00
MO Center= 1.2D+00, 3.9D-01, -7.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.978135 8 C s 39 -5.264329 2 C s
217 -5.197010 8 C s 242 -4.821786 9 C s
130 -3.311685 5 C s 184 -2.946816 7 C s
68 2.849776 3 C s 271 2.822026 10 C s
246 2.791126 9 C s 244 -2.728418 9 C py
Vector 284 Occ=0.000000D+00 E= 3.720679D+00
MO Center= 9.4D-01, 2.7D-01, -4.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 2.343293 5 C dxz 289 -1.734076 10 C dyz
202 -1.435284 7 C dyz 229 1.384659 8 C dxz
173 1.284595 6 C dyz 136 -1.219099 5 C dxz
171 -1.200440 6 C dxz 258 -1.149714 9 C dxz
274 -1.024110 10 C pz 260 0.989130 9 C dyz
Vector 285 Occ=0.000000D+00 E= 3.728423D+00
MO Center= 3.8D-01, -2.2D-01, 5.3D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.793245 8 C s 68 3.997496 3 C s
155 -3.331490 6 C s 246 2.590892 9 C s
199 -2.528556 7 C dxy 43 -2.232401 2 C s
127 2.225245 5 C px 184 2.125486 7 C s
126 2.059360 5 C s 272 1.956105 10 C px
Vector 286 Occ=0.000000D+00 E= 3.745095D+00
MO Center= -5.6D-01, -3.6D-01, 9.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.105671 3 C s 155 -7.047205 6 C s
43 6.672714 2 C s 127 6.147561 5 C px
184 5.976751 7 C s 213 -5.853457 8 C s
242 5.359200 9 C s 69 4.125210 3 C px
271 -4.107809 10 C s 128 3.547048 5 C py
Vector 287 Occ=0.000000D+00 E= 3.758620D+00
MO Center= 1.1D+00, 3.3D-01, -6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.919731 5 C dyz 287 -1.428352 10 C dxz
200 1.237428 7 C dxz 231 -1.240934 8 C dyz
171 1.119771 6 C dxz 138 -1.083931 5 C dyz
260 -1.014853 9 C dyz 173 0.934744 6 C dyz
258 -0.815979 9 C dxz 86 -0.769898 3 C dyz
Vector 288 Occ=0.000000D+00 E= 3.767964D+00
MO Center= 1.1D-01, -6.2D-02, 3.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.463942 5 C s 155 -10.725851 6 C s
184 10.325415 7 C s 213 -9.791483 8 C s
242 9.646824 9 C s 271 -7.882989 10 C s
257 -7.430670 9 C dxy 43 -6.772683 2 C s
170 5.120410 6 C dxy 186 -5.007878 7 C py
Vector 289 Occ=0.000000D+00 E= 3.785861D+00
MO Center= 1.1D+00, 1.7D-01, -6.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.299635 7 C s 246 -5.798387 9 C s
155 -5.652903 6 C s 219 -5.600462 8 C py
68 5.072000 3 C s 128 5.049267 5 C py
39 -4.820704 2 C s 43 -4.812590 2 C s
247 -3.682432 9 C px 70 -3.358964 3 C py
Vector 290 Occ=0.000000D+00 E= 3.809553D+00
MO Center= -2.8D+00, -9.8D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.089770 11 H pz 57 1.068430 2 C dyz
42 -0.669468 2 C pz 46 -0.658151 2 C pz
300 -0.650199 11 H pz 312 0.527434 13 H s
302 -0.491200 12 H s 75 0.389480 3 C pz
51 -0.382254 2 C dyz 142 -0.356323 5 C dxz
Vector 291 Occ=0.000000D+00 E= 3.846668D+00
MO Center= -3.0D-03, 8.4D-02, 4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.545437 8 C s 68 -5.312176 3 C s
184 -4.555880 7 C s 242 -3.898280 9 C s
72 -3.826251 3 C s 159 -3.735167 6 C s
275 -3.728507 10 C s 213 3.563617 8 C s
155 3.120805 6 C s 276 -2.957688 10 C px
Vector 292 Occ=0.000000D+00 E= 3.870128D+00
MO Center= 4.9D-01, 9.3D-02, -5.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -17.872749 10 C s 126 16.427816 5 C s
213 -14.657263 8 C s 242 14.594869 9 C s
184 14.222229 7 C s 155 -13.644825 6 C s
127 9.605950 5 C px 273 -8.048932 10 C py
257 -7.322855 9 C dxy 214 6.517133 8 C px
Vector 293 Occ=0.000000D+00 E= 3.907362D+00
MO Center= -8.2D-01, -1.6D+00, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.719966 2 C dyz 42 0.615712 2 C pz
38 -0.583728 2 C pz 367 -0.572581 18 H pz
297 0.486080 11 H pz 46 0.482973 2 C pz
305 0.461353 12 H px 320 -0.442194 13 H pz
370 0.434333 18 H pz 317 0.407687 13 H pz
Vector 294 Occ=0.000000D+00 E= 3.951504D+00
MO Center= 2.0D+00, 4.1D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.659457 16 H pz 84 0.560170 3 C dxz
57 0.555419 2 C dyz 337 0.525270 15 H pz
350 -0.527473 16 H pz 357 0.520602 17 H pz
223 -0.487563 8 C dxz 142 0.482483 5 C dxz
133 -0.457513 5 C pz 75 0.450265 3 C pz
Vector 295 Occ=0.000000D+00 E= 3.956781D+00
MO Center= -2.1D-01, -7.5D-01, 6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.596266 2 C dyz 306 -0.540910 12 H py
316 0.542663 13 H py 287 -0.464253 10 C dxz
51 -0.450955 2 C dyz 84 0.445613 3 C dxz
327 -0.409616 14 H pz 283 0.402737 10 C dyz
289 -0.404272 10 C dyz 309 0.398235 12 H py
Vector 296 Occ=0.000000D+00 E= 3.976246D+00
MO Center= 9.7D-01, 4.2D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.440332 5 C dxy 286 -3.129222 10 C dxy
128 3.095966 5 C py 272 -3.041748 10 C px
157 2.871209 6 C py 246 2.842277 9 C s
201 2.640009 7 C dyy 243 -2.622212 9 C px
242 2.527874 9 C s 172 -2.213748 6 C dyy
Vector 297 Occ=0.000000D+00 E= 3.987433D+00
MO Center= 7.7D-02, -2.8D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.125615 10 C s 126 8.429675 5 C s
39 4.562967 2 C s 362 -4.520517 18 H s
267 4.425652 10 C s 188 4.388265 7 C s
130 -4.193644 5 C s 288 4.196328 10 C dyy
83 4.093435 3 C dxy 242 3.899908 9 C s
Vector 298 Occ=0.000000D+00 E= 3.990713D+00
MO Center= 1.8D+00, 8.8D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.557269 15 H pz 327 0.549519 14 H pz
357 -0.543740 17 H pz 196 -0.490051 7 C dyz
340 -0.489898 15 H pz 347 -0.473043 16 H pz
202 0.469163 7 C dyz 330 -0.471378 14 H pz
360 0.461891 17 H pz 144 0.437367 5 C dyz
Vector 299 Occ=0.000000D+00 E= 4.004169D+00
MO Center= 1.9D+00, 8.9D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.673624 14 H pz 357 0.656771 17 H pz
330 -0.647115 14 H pz 360 -0.622246 17 H pz
173 0.560574 6 C dyz 171 -0.556436 6 C dxz
260 -0.534391 9 C dyz 165 0.468185 6 C dxz
347 -0.469495 16 H pz 202 -0.465685 7 C dyz
Vector 300 Occ=0.000000D+00 E= 4.030157D+00
MO Center= 2.2D+00, 1.3D+00, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.652237 15 H pz 340 -0.636904 15 H pz
202 0.612226 7 C dyz 347 -0.613734 16 H pz
350 0.600917 16 H pz 327 -0.568601 14 H pz
229 -0.561608 8 C dxz 187 0.546006 7 C pz
216 -0.539073 8 C pz 330 0.531413 14 H pz
Vector 301 Occ=0.000000D+00 E= 4.039899D+00
MO Center= -1.4D+00, -5.8D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.262577 6 C s 126 -6.317926 5 C s
130 4.944982 5 C s 68 4.642175 3 C s
184 -4.496710 7 C s 246 -4.466912 9 C s
72 3.855573 3 C s 161 2.627112 6 C py
131 2.386450 5 C px 332 -2.269615 15 H s
Vector 302 Occ=0.000000D+00 E= 4.080887D+00
MO Center= 1.2D+00, 5.6D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.259007 2 C s 155 3.882667 6 C s
170 3.769447 6 C dxy 342 -3.215961 16 H s
322 3.167584 14 H s 126 -2.972841 5 C s
209 2.973276 8 C s 213 -2.744078 8 C s
246 -2.658141 9 C s 227 2.547645 8 C dxx
Vector 303 Occ=0.000000D+00 E= 4.086164D+00
MO Center= -6.3D-02, -1.8D+00, 3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.954108 10 C dyz 367 -0.901259 18 H pz
370 0.893340 18 H pz 283 -0.652991 10 C dyz
305 -0.537599 12 H px 55 0.484779 2 C dxz
315 0.486604 13 H px 86 -0.460813 3 C dyz
38 0.434596 2 C pz 320 0.417796 13 H pz
Vector 304 Occ=0.000000D+00 E= 4.094672D+00
MO Center= 1.5D+00, 4.5D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.828393 9 C dxy 184 3.722108 7 C s
352 -3.596735 17 H s 332 3.309444 15 H s
201 -3.189467 7 C dyy 180 -2.750699 7 C s
141 2.532289 5 C dxy 238 2.482131 9 C s
271 -2.302146 10 C s 155 2.124742 6 C s
Vector 305 Occ=0.000000D+00 E= 4.119976D+00
MO Center= 5.9D-01, 3.3D-02, -1.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.826224 5 C s 213 -10.843763 8 C s
155 -10.096910 6 C s 242 9.387834 9 C s
184 8.916660 7 C s 271 -7.260983 10 C s
227 5.694878 8 C dxx 342 -5.461030 16 H s
209 4.695038 8 C s 201 -3.668419 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.141670D+00
MO Center= 9.1D-01, 2.4D-01, -4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.067707 6 C s 184 -6.982305 7 C s
271 -4.925103 10 C s 362 -4.224434 18 H s
288 3.761289 10 C dyy 322 3.314838 14 H s
128 -3.184096 5 C py 213 2.920127 8 C s
332 -2.601519 15 H s 151 -2.426832 6 C s
Vector 307 Occ=0.000000D+00 E= 4.146642D+00
MO Center= 6.6D-01, 7.1D-02, -2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.705689 5 C dxx 130 3.929292 5 C s
122 3.789462 5 C s 72 3.594093 3 C s
322 3.323101 14 H s 64 -3.229054 3 C s
126 -3.140128 5 C s 172 -2.953919 6 C dyy
170 2.893578 6 C dxy 151 -2.819241 6 C s
Vector 308 Occ=0.000000D+00 E= 4.165119D+00
MO Center= 9.5D-01, 6.0D-01, -5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.210359 9 C s 271 -7.289436 10 C s
213 -6.997500 8 C s 184 5.291889 7 C s
126 5.223821 5 C s 238 -4.111620 9 C s
352 3.486207 17 H s 43 -3.038222 2 C s
246 3.049114 9 C s 256 -2.945899 9 C dxx
Vector 309 Occ=0.000000D+00 E= 4.205323D+00
MO Center= -2.4D+00, -8.0D-01, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.943694 7 C s 130 3.140349 5 C s
68 2.760096 3 C s 213 -2.635466 8 C s
242 2.494353 9 C s 188 -2.367464 7 C s
69 -1.960228 3 C px 72 1.895607 3 C s
271 -1.759684 10 C s 43 -1.567426 2 C s
Vector 310 Occ=0.000000D+00 E= 4.215690D+00
MO Center= 1.3D+00, 6.8D-01, -8.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.331142 7 C s 242 8.961161 9 C s
271 -8.717810 10 C s 155 -7.586201 6 C s
213 -7.260741 8 C s 217 7.292022 8 C s
180 -4.816389 7 C s 130 4.459163 5 C s
151 4.237921 6 C s 267 4.164550 10 C s
Vector 311 Occ=0.000000D+00 E= 4.235884D+00
MO Center= -1.5D+00, -6.9D-01, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.475405 9 C s 126 2.312861 5 C s
43 -2.033917 2 C s 10 1.991071 1 O s
68 -1.933720 3 C s 246 1.821201 9 C s
40 1.727788 2 C px 159 1.614964 6 C s
130 -1.584249 5 C s 39 1.565001 2 C s
Vector 312 Occ=0.000000D+00 E= 4.247293D+00
MO Center= 1.6D+00, 3.2D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.558265 8 C s 217 -4.003247 8 C s
126 -3.854884 5 C s 272 -2.632546 10 C px
72 2.610883 3 C s 244 -2.230624 9 C py
185 -2.179629 7 C px 97 2.153144 4 O s
257 2.147381 9 C dxy 230 -2.034550 8 C dyy
Vector 313 Occ=0.000000D+00 E= 4.268848D+00
MO Center= 1.3D+00, 3.8D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.264751 9 C s 215 3.883696 8 C py
39 3.749986 2 C s 244 3.087581 9 C py
217 2.931139 8 C s 185 -2.659095 7 C px
246 -2.658907 9 C s 155 -2.560355 6 C s
184 -2.195606 7 C s 186 2.039916 7 C py
Vector 314 Occ=0.000000D+00 E= 4.297541D+00
MO Center= -2.2D-01, -1.1D+00, 5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.441419 2 C px 217 -5.398706 8 C s
126 4.269794 5 C s 69 -3.998829 3 C px
242 3.995481 9 C s 10 3.858182 1 O s
215 3.255143 8 C py 185 -2.983240 7 C px
246 -2.991594 9 C s 244 2.683172 9 C py
Vector 315 Occ=0.000000D+00 E= 4.368230D+00
MO Center= 1.0D+00, 4.9D-01, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.251928 9 C s 126 -4.177526 5 C s
209 4.075567 8 C s 39 3.870717 2 C s
238 -3.851717 9 C s 130 -3.682794 5 C s
213 -3.671298 8 C s 342 -3.633819 16 H s
230 3.587067 8 C dyy 188 3.385885 7 C s
Vector 316 Occ=0.000000D+00 E= 4.404281D+00
MO Center= -3.3D-01, -1.1D+00, 7.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.439698 2 C s 128 5.753242 5 C py
272 -5.433579 10 C px 243 -3.802162 9 C px
185 3.519654 7 C px 215 -3.521299 8 C py
126 -3.489425 5 C s 159 -3.414628 6 C s
73 3.352878 3 C px 242 3.160255 9 C s
Vector 317 Occ=0.000000D+00 E= 4.426102D+00
MO Center= 9.8D-01, -2.3D-01, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.793161 5 C py 272 -6.644238 10 C px
185 5.286132 7 C px 157 5.141710 6 C py
215 -5.008489 8 C py 156 4.758154 6 C px
243 -4.689806 9 C px 244 -3.076366 9 C py
246 3.028332 9 C s 188 -2.837419 7 C s
Vector 318 Occ=0.000000D+00 E= 4.484569D+00
MO Center= 1.5D+00, 3.0D-01, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.174841 17 H s 362 -6.743960 18 H s
170 6.635909 6 C dxy 257 5.800844 9 C dxy
288 5.640910 10 C dyy 322 5.179052 14 H s
184 4.598784 7 C s 155 -4.548762 6 C s
332 -4.487153 15 H s 188 -3.658236 7 C s
Vector 319 Occ=0.000000D+00 E= 4.527435D+00
MO Center= 5.3D-01, 3.2D-01, -8.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.268139 5 C s 213 -5.242667 8 C s
180 -4.998658 7 C s 122 -4.633957 5 C s
230 4.617715 8 C dyy 322 -4.495994 14 H s
151 4.420063 6 C s 209 4.428550 8 C s
238 -4.386317 9 C s 285 4.267951 10 C dxx
Vector 320 Occ=0.000000D+00 E= 4.599402D+00
MO Center= 6.1D-01, -4.6D-02, -1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.697038 10 C s 126 -7.437421 5 C s
155 6.910184 6 C s 143 5.892707 5 C dyy
342 5.725798 16 H s 242 -5.488736 9 C s
170 -5.328098 6 C dxy 68 -5.115177 3 C s
227 -4.847638 8 C dxx 285 -4.667102 10 C dxx
Vector 321 Occ=0.000000D+00 E= 4.701678D+00
MO Center= 1.4D+00, 8.5D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.850142 7 C s 362 2.746095 18 H s
271 -2.069202 10 C s 246 -1.984778 9 C s
288 -1.900690 10 C dyy 332 -1.623299 15 H s
277 1.599422 10 C py 188 1.477295 7 C s
333 -1.475489 15 H s 39 -1.369909 2 C s
Vector 322 Occ=0.000000D+00 E= 4.712360D+00
MO Center= 1.9D+00, -1.7D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.269570 5 C s 131 3.154896 5 C px
242 2.733592 9 C s 170 2.401901 6 C dxy
72 2.250218 3 C s 213 2.201200 8 C s
217 2.210279 8 C s 322 2.204664 14 H s
155 -2.120662 6 C s 188 -2.099134 7 C s
Vector 323 Occ=0.000000D+00 E= 4.785379D+00
MO Center= 2.6D-02, -5.5D-01, 3.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.160354 2 C s 131 3.890640 5 C px
155 3.476186 6 C s 159 -3.109268 6 C s
74 2.967832 3 C py 246 -2.764771 9 C s
271 2.771930 10 C s 73 2.689130 3 C px
217 2.662599 8 C s 126 -2.518913 5 C s
Vector 324 Occ=0.000000D+00 E= 4.965210D+00
MO Center= 2.0D-01, -3.4D-02, 2.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.050864 5 C s 43 -3.626104 2 C s
188 -3.520422 7 C s 217 3.416702 8 C s
72 2.893282 3 C s 131 2.639302 5 C px
123 -2.312045 5 C px 126 2.089807 5 C s
122 -1.865840 5 C s 277 -1.833869 10 C py
Vector 325 Occ=0.000000D+00 E= 5.013693D+00
MO Center= -1.7D+00, -1.5D+00, 2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.217628 2 C pz 51 -1.068550 2 C dyz
49 0.812103 2 C dxz 307 0.669536 12 H pz
302 0.621499 12 H s 312 -0.621790 13 H s
317 0.602086 13 H pz 96 0.590776 4 O pz
303 -0.589063 12 H s 313 0.584124 13 H s
Vector 326 Occ=0.000000D+00 E= 5.026233D+00
MO Center= -2.5D+00, -3.1D-01, 3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.190392 4 O pz 9 1.008036 1 O pz
92 -0.956741 4 O pz 5 -0.814224 1 O pz
100 -0.807521 4 O pz 13 -0.717893 1 O pz
133 0.612950 5 C pz 304 -0.542759 12 H s
314 0.545256 13 H s 46 -0.506629 2 C pz
Vector 327 Occ=0.000000D+00 E= 5.097924D+00
MO Center= -2.5D+00, -1.0D+00, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.646355 2 C pz 9 -1.160857 1 O pz
75 -1.038051 3 C pz 304 0.970806 12 H s
314 -0.973604 13 H s 13 0.916833 1 O pz
5 0.905586 1 O pz 96 0.878920 4 O pz
302 -0.725424 12 H s 312 0.728175 13 H s
Vector 328 Occ=0.000000D+00 E= 5.101688D+00
MO Center= 1.6D+00, 9.2D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.958369 5 C py 141 1.896152 5 C dxy
286 -1.723922 10 C dxy 43 -1.559936 2 C s
155 -1.483058 6 C s 217 -1.485059 8 C s
124 1.458681 5 C py 182 1.448603 7 C py
272 -1.397152 10 C px 211 1.374063 8 C py
Vector 329 Occ=0.000000D+00 E= 5.115768D+00
MO Center= 1.9D+00, 9.8D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 2.148406 9 C py 259 -1.835941 9 C dyy
362 -1.763362 18 H s 170 1.725543 6 C dxy
246 1.695238 9 C s 238 -1.624028 9 C s
352 1.616757 17 H s 43 -1.592121 2 C s
275 1.556970 10 C s 257 1.544414 9 C dxy
Vector 330 Occ=0.000000D+00 E= 5.155897D+00
MO Center= 1.3D+00, 3.7D-03, -8.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.588506 2 C s 130 -3.077438 5 C s
74 2.684658 3 C py 332 2.591037 15 H s
201 -2.574085 7 C dyy 188 2.122482 7 C s
277 1.882004 10 C py 73 1.847580 3 C px
190 -1.778461 7 C py 151 1.746822 6 C s
Vector 331 Occ=0.000000D+00 E= 5.253389D+00
MO Center= 2.0D+00, 4.3D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.076083 8 C dxx 257 4.765608 9 C dxy
201 -4.534590 7 C dyy 342 -4.217664 16 H s
352 3.813977 17 H s 170 -3.729895 6 C dxy
332 3.588401 15 H s 68 -3.454721 3 C s
288 3.390036 10 C dyy 238 -3.088209 9 C s
Vector 332 Occ=0.000000D+00 E= 5.299757D+00
MO Center= 1.3D+00, 6.5D-01, -7.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.651189 7 C px 199 -2.495347 7 C dxy
228 2.469575 8 C dxy 211 -2.392465 8 C py
124 2.285996 5 C py 152 2.220473 6 C px
188 -2.083539 7 C s 268 -2.070308 10 C px
43 -1.988157 2 C s 246 1.977035 9 C s
Vector 333 Occ=0.000000D+00 E= 5.392324D+00
MO Center= -1.4D+00, 2.8D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.652372 5 C dxy 43 3.852649 2 C s
130 -3.185275 5 C s 69 -2.422842 3 C px
74 2.380800 3 C py 288 2.280737 10 C dyy
267 2.189976 10 C s 83 2.173590 3 C dxy
127 -2.150288 5 C px 271 -1.943532 10 C s
Vector 334 Occ=0.000000D+00 E= 5.788223D+00
MO Center= -2.7D+00, -1.3D+00, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.427143 2 C s 70 2.961994 3 C py
43 2.590824 2 C s 127 2.150032 5 C px
82 2.102475 3 C dxx 271 -1.805356 10 C s
74 1.679609 3 C py 69 1.651979 3 C px
68 -1.454671 3 C s 36 1.308911 2 C px
Vector 335 Occ=0.000000D+00 E= 5.967351D+00
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.978983 8 C s 292 1.805467 11 H s
72 -1.618100 3 C s 8 -1.548105 1 O py
7 1.186684 1 O px 39 1.155260 2 C s
126 -1.157288 5 C s 127 1.143498 5 C px
160 -1.085281 6 C px 130 -1.071772 5 C s
Vector 336 Occ=0.000000D+00 E= 6.265773D+00
MO Center= -1.9D+00, 4.4D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.717796 3 C dxy 143 2.399938 5 C dyy
65 2.379737 3 C px 155 2.087610 6 C s
66 -1.727268 3 C py 95 -1.715735 4 O py
170 -1.667699 6 C dxy 94 1.649174 4 O px
217 1.641725 8 C s 257 1.600111 9 C dxy
Vector 337 Occ=0.000000D+00 E= 6.793610D+00
MO Center= -2.1D+00, 7.2D-01, 2.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.383230 4 O dxz 109 1.356814 4 O dyz
113 -0.738991 4 O dxz 115 -0.726019 4 O dyz
84 0.453398 3 C dxz 86 0.451757 3 C dyz
57 0.438955 2 C dyz 142 0.350968 5 C dxz
22 0.157111 1 O dyz 289 -0.143933 10 C dyz
Vector 338 Occ=0.000000D+00 E= 6.916992D+00
MO Center= -3.1D+00, -1.6D+00, 3.4D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.937604 1 O dyz 28 -1.193474 1 O dyz
57 0.567479 2 C dyz 55 -0.411003 2 C dxz
20 0.353149 1 O dxz 302 -0.319095 12 H s
312 0.317354 13 H s 13 -0.273550 1 O pz
300 0.259175 11 H pz 109 -0.228596 4 O dyz
Vector 339 Occ=0.000000D+00 E= 6.928639D+00
MO Center= -2.2D+00, 5.1D-01, 2.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.658936 3 C dxy 39 1.601466 2 C s
217 -1.179025 8 C s 106 1.058016 4 O dxy
110 -0.888293 4 O dzz 141 0.827218 5 C dxy
112 -0.753532 4 O dxy 127 0.736595 5 C px
69 0.718666 3 C px 35 -0.713376 2 C s
Vector 340 Occ=0.000000D+00 E= 6.972446D+00
MO Center= -2.6D+00, -4.7D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.339956 1 O dxz 109 -1.011490 4 O dyz
107 0.971243 4 O dxz 26 -0.877833 1 O dxz
115 0.709054 4 O dyz 113 -0.675699 4 O dxz
42 0.506127 2 C pz 57 -0.468485 2 C dyz
22 -0.367874 1 O dyz 84 -0.367785 3 C dxz
Vector 341 Occ=0.000000D+00 E= 7.075655D+00
MO Center= -2.6D+00, -4.8D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.404399 1 O dxz 26 -1.048452 1 O dxz
109 1.013762 4 O dyz 107 -0.978359 4 O dxz
55 -0.842245 2 C dxz 115 -0.783562 4 O dyz
113 0.755525 4 O dxz 84 0.628207 3 C dxz
86 -0.623415 3 C dyz 100 0.445207 4 O pz
Vector 342 Occ=0.000000D+00 E= 7.184635D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.834012 1 O s 43 -2.658793 2 C s
130 1.812922 5 C s 19 -1.388811 1 O dxy
217 1.347637 8 C s 12 1.309918 1 O py
74 -1.297324 3 C py 292 -1.234794 11 H s
40 1.181232 2 C px 25 1.116076 1 O dxy
Vector 343 Occ=0.000000D+00 E= 7.268059D+00
MO Center= -2.9D+00, -1.2D+00, 3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.302886 1 O s 97 2.453097 4 O s
130 2.414376 5 C s 39 -2.314643 2 C s
70 -2.226242 3 C py 271 2.029414 10 C s
188 -1.933801 7 C s 128 1.841191 5 C py
68 1.823198 3 C s 72 1.665517 3 C s
Vector 344 Occ=0.000000D+00 E= 7.313999D+00
MO Center= -2.2D+00, 3.7D-01, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.143525 4 O s 271 3.047321 10 C s
85 -2.663207 3 C dyy 10 -2.387108 1 O s
70 -2.277411 3 C py 98 2.161797 4 O px
39 -1.998142 2 C s 128 1.982675 5 C py
35 1.876010 2 C s 126 -1.769577 5 C s
Vector 345 Occ=0.000000D+00 E= 7.344632D+00
MO Center= -2.3D+00, 2.3D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.158171 4 O s 82 -2.719984 3 C dxx
141 2.353651 5 C dxy 126 -2.221352 5 C s
99 -2.101763 4 O py 43 -2.088005 2 C s
130 1.643767 5 C s 170 1.592666 6 C dxy
74 -1.578006 3 C py 83 1.488982 3 C dxy
Vector 346 Occ=0.000000D+00 E= 7.477540D+00
MO Center= -3.1D+00, -1.5D+00, 3.4D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.359207 2 C s 246 -2.587929 9 C s
74 2.535441 3 C py 72 2.455949 3 C s
217 -2.421098 8 C s 73 2.264130 3 C px
97 -2.241365 4 O s 276 2.118720 10 C px
292 1.822284 11 H s 131 1.690417 5 C px
Vector 347 Occ=0.000000D+00 E= 8.566814D+00
MO Center= 1.7D+00, 5.8D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.333615 8 C s 151 3.052085 6 C s
180 3.058509 7 C s 238 2.996008 9 C s
267 2.883149 10 C s 122 2.412172 5 C s
213 2.251636 8 C s 126 2.084972 5 C s
130 -2.049089 5 C s 155 1.858052 6 C s
Vector 348 Occ=0.000000D+00 E= 8.698890D+00
MO Center= 1.5D+00, 5.0D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.742453 6 C s 238 -3.752577 9 C s
180 3.227610 7 C s 267 -3.216267 10 C s
242 -2.828784 9 C s 155 2.550996 6 C s
184 2.494969 7 C s 271 -2.287107 10 C s
168 -1.709913 6 C dzz 166 -1.697252 6 C dyy
Vector 349 Occ=0.000000D+00 E= 8.709145D+00
MO Center= 1.3D+00, 4.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.493287 5 C s 209 -3.674299 8 C s
126 3.302162 5 C s 213 -3.057579 8 C s
267 2.655657 10 C s 180 -2.248273 7 C s
217 -2.166221 8 C s 139 -2.038850 5 C dzz
134 -2.008128 5 C dxx 137 -1.995668 5 C dyy
Vector 350 Occ=0.000000D+00 E= 8.824997D+00
MO Center= -1.6D+00, -1.5D+00, 2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.105687 2 C s 35 5.515919 2 C s
43 4.495885 2 C s 217 3.928508 8 C s
47 -3.153691 2 C dxx 52 -3.166239 2 C dzz
50 -3.143695 2 C dyy 53 -3.098283 2 C dxx
58 -3.083724 2 C dzz 56 -2.974213 2 C dyy
Vector 351 Occ=0.000000D+00 E= 8.839875D+00
MO Center= -1.0D+00, -6.9D-02, 1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.446614 3 C s 64 5.971295 3 C s
79 -2.971390 3 C dyy 76 -2.950945 3 C dxx
81 -2.955934 3 C dzz 85 -2.572574 3 C dyy
87 -2.476326 3 C dzz 82 -2.452195 3 C dxx
72 -1.912238 3 C s 60 -1.673105 3 C s
Vector 352 Occ=0.000000D+00 E= 8.948872D+00
MO Center= 1.6D+00, 4.5D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.307679 9 C s 155 5.685520 6 C s
246 -5.350088 9 C s 217 4.257010 8 C s
213 -3.390807 8 C s 275 -3.318083 10 C s
126 -3.236334 5 C s 238 3.200161 9 C s
271 -3.182032 10 C s 130 3.005257 5 C s
Vector 353 Occ=0.000000D+00 E= 8.953855D+00
MO Center= 1.4D+00, 5.4D-01, -9.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.330945 8 C s 130 6.713698 5 C s
188 -6.448869 7 C s 184 5.528209 7 C s
126 -5.138071 5 C s 213 -5.139924 8 C s
271 4.938690 10 C s 159 -4.239739 6 C s
68 3.753635 3 C s 43 -3.348715 2 C s
Vector 354 Occ=0.000000D+00 E= 9.062791D+00
MO Center= 1.4D+00, 5.0D-01, -8.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.043649 5 C s 155 -6.796883 6 C s
271 -6.512076 10 C s 184 6.313139 7 C s
242 6.173149 9 C s 213 -5.784693 8 C s
217 2.735402 8 C s 151 -2.363392 6 C s
180 2.328166 7 C s 267 -2.328847 10 C s
Vector 355 Occ=0.000000D+00 E= 1.777439D+01
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.172756 1 O s 10 6.128725 1 O s
43 4.082759 2 C s 14 -3.269793 1 O s
18 -3.102947 1 O dxx 21 -3.093485 1 O dyy
23 -3.104974 1 O dzz 97 -2.809271 4 O s
130 -2.772785 5 C s 93 -2.658107 4 O s
Vector 356 Occ=0.000000D+00 E= 1.782574D+01
MO Center= -2.2D+00, 4.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.242893 4 O s 93 7.015985 4 O s
43 3.600880 2 C s 105 -3.108696 4 O dxx
108 -3.107220 4 O dyy 110 -3.099178 4 O dzz
6 2.801321 1 O s 116 -2.702201 4 O dzz
111 -2.642261 4 O dxx 114 -2.637996 4 O dyy
Vector 357 Occ=0.000000D+00 E= 3.456703D+01
MO Center= 1.6D+00, 5.5D-01, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.844485 9 C s 180 2.787017 7 C s
209 2.751213 8 C s 184 2.734821 7 C s
238 2.739658 9 C s 151 2.675765 6 C s
39 2.543707 2 C s 267 2.358487 10 C s
72 -2.286958 3 C s 155 2.234601 6 C s
Vector 358 Occ=0.000000D+00 E= 3.561423D+01
MO Center= 6.2D-02, -3.2D-01, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.624563 8 C s 39 6.518313 2 C s
213 -5.258223 8 C s 68 4.929148 3 C s
43 4.286341 2 C s 159 -4.273332 6 C s
35 3.580464 2 C s 209 -3.377728 8 C s
131 3.324069 5 C px 64 3.100861 3 C s
Vector 359 Occ=0.000000D+00 E= 3.573601D+01
MO Center= -1.4D-01, -2.9D-01, 5.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.163499 2 C s 68 -4.638508 3 C s
155 -4.223364 6 C s 267 2.793001 10 C s
43 2.751671 2 C s 31 -2.736482 2 C s
35 2.718333 2 C s 151 -2.437564 6 C s
53 -2.180273 2 C dxx 58 -2.131180 2 C dzz
Vector 360 Occ=0.000000D+00 E= 3.582454D+01
MO Center= 2.1D+00, 4.7D-01, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.962268 9 C s 184 -5.927617 7 C s
246 -4.105550 9 C s 238 3.955006 9 C s
155 3.504889 6 C s 180 -3.476815 7 C s
234 -3.342232 9 C s 176 2.867977 7 C s
256 -2.724544 9 C dxx 188 2.531707 7 C s
Vector 361 Occ=0.000000D+00 E= 3.594390D+01
MO Center= 7.2D-01, -9.9D-02, -2.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.343516 8 C s 188 6.066565 7 C s
271 -5.968116 10 C s 43 5.846084 2 C s
130 -5.591901 5 C s 39 5.031561 2 C s
184 -4.304251 7 C s 213 3.794996 8 C s
267 -3.335221 10 C s 74 2.945089 3 C py
Vector 362 Occ=0.000000D+00 E= 3.602175D+01
MO Center= 3.0D-01, 5.0D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.762438 8 C s 130 6.649708 5 C s
213 -4.913818 8 C s 246 -4.733267 9 C s
126 -4.443621 5 C s 159 -4.122989 6 C s
275 -4.123865 10 C s 64 -3.800159 3 C s
72 3.705670 3 C s 242 3.661614 9 C s
Vector 363 Occ=0.000000D+00 E= 3.622032D+01
MO Center= 4.2D-01, 2.1D-01, 3.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.990010 5 C s 217 -5.113593 8 C s
68 -4.283836 3 C s 122 4.167284 5 C s
118 -3.089212 5 C s 143 -2.743254 5 C dyy
267 2.702340 10 C s 130 -2.681900 5 C s
151 2.582448 6 C s 85 2.077987 3 C dyy
Vector 364 Occ=0.000000D+00 E= 3.664993D+01
MO Center= 1.1D+00, 3.7D-01, -6.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.218171 5 C s 155 -5.087223 6 C s
271 -4.703044 10 C s 68 -3.964671 3 C s
184 3.844000 7 C s 242 3.761881 9 C s
267 -3.651127 10 C s 180 3.473569 7 C s
151 -3.241143 6 C s 238 3.249002 9 C s
Vector 365 Occ=0.000000D+00 E= 6.745411D+01
MO Center= -3.0D+00, -1.4D+00, 3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.178899 1 O s 6 4.997489 1 O s
43 4.550731 2 C s 2 -4.110494 1 O s
14 -3.623036 1 O s 130 -3.131005 5 C s
97 -2.702497 4 O s 1 2.559527 1 O s
24 -2.406471 1 O dxx 27 -2.371284 1 O dyy
Vector 366 Occ=0.000000D+00 E= 6.759210D+01
MO Center= -2.2D+00, 4.8D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.459465 4 O s 93 4.836099 4 O s
89 -4.122155 4 O s 43 3.978367 2 C s
88 2.561834 4 O s 116 -2.514207 4 O dzz
111 -2.474567 4 O dxx 114 -2.460108 4 O dyy
105 -2.251912 4 O dxx 108 -2.253256 4 O dyy
center of mass
--------------
x = -0.08145324 y = -0.00003223 z = 0.09135764
moments of inertia (a.u.)
------------------
747.487319453428 -583.044333042968 199.141966942502
-583.044333042968 2051.515777342564 55.368057690988
199.141966942502 55.368057690988 2748.530058546883
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -36.000000 -36.000000 72.000000
1 1 0 0 2.335423 2.103609 2.103609 -1.871794
1 0 1 0 -0.142368 0.759759 0.759759 -1.661886
1 0 0 1 -0.234747 -3.199072 -3.199072 6.163397
2 2 0 0 -47.392502 -572.056146 -572.056146 1096.719790
2 1 1 0 -2.081470 -158.107718 -158.107718 314.133965
2 1 0 1 0.377560 54.029187 54.029187 -107.680815
2 0 2 0 -41.548094 -227.242968 -227.242968 412.937842
2 0 1 1 0.184792 15.061655 15.061655 -29.938519
2 0 0 2 -45.436599 -31.060542 -31.060542 16.684485
Task times cpu: 356.7s wall: 358.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-180189.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 36 is plotted
max element 0.21105030926445870
Task times cpu: 2.1s wall: 2.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-180189.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 37 is plotted
max element 0.26158323360025726
Task times cpu: 2.1s wall: 2.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.58e+04 1.58e+04 6.99e+06 1.88e+05 9.98e+05 0 0 2.34e+05
number of processes/call 1.35e+00 5.26e+00 1.06e+00 0.00e+00 0.00e+00
bytes total: 5.61e+10 2.87e+09 6.55e+09 0.00e+00 0.00e+00 1.88e+06
bytes remote: 4.77e+10 2.35e+09 2.81e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4188624 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 1459696 46932408
maximum total K-bytes 1460 46933
maximum total M-bytes 2 47
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, 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, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. 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: 28833.8s wall: 29008.0s
# MYMACHINENAME: Eric Bylaska - arrow2.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (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, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.